From 93816b9f55f823357454f30a5529dcc707ec9ca9 Mon Sep 17 00:00:00 2001 From: Zargham Ahmad Date: Thu, 6 Jun 2024 10:45:58 +0200 Subject: [PATCH] updated msfinder golm workflow --- ...axy_Workflow_MsFinder_Workflow_GOLM_V2.ga} | 769 +- msfinder_workflow/README.md | 8 +- .../golm_workflow_testdata/workflow_input.msp | 60103 ++++++++++++++++ .../workflow_output.msp | 21075 ++++++ 4 files changed, 81482 insertions(+), 473 deletions(-) rename msfinder_workflow/{Galaxy_Workflow_MsFinder_Workflow_GOLM.ga => Galaxy_Workflow_MsFinder_Workflow_GOLM_V2.ga} (58%) create mode 100644 msfinder_workflow/golm_workflow_testdata/workflow_input.msp create mode 100644 msfinder_workflow/golm_workflow_testdata/workflow_output.msp diff --git a/msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM.ga b/msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM_V2.ga similarity index 58% rename from msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM.ga rename to msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM_V2.ga index b6d08dd..8e9ac05 100644 --- a/msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM.ga +++ b/msfinder_workflow/Galaxy_Workflow_MsFinder_Workflow_GOLM_V2.ga @@ -1,8 +1,9 @@ { "a_galaxy_workflow": "true", "annotation": "", + "comments": [], "format-version": "0.1", - "name": "MsFinder Workflow GOLM", + "name": "MsFinder Workflow GOLM (imported from uploaded file)", "steps": { "0": { "annotation": "", @@ -20,25 +21,20 @@ "name": "Input dataset", "outputs": [], "position": { - "bottom": 90.71875, - "height": 81.21875, - "left": -5533, - "right": -5333, - "top": 9.5, - "width": 200, - "x": -5533, - "y": 9.5 + "left": 0, + "top": 17 }, "tool_id": null, - "tool_state": "{\"optional\": false}", + "tool_state": "{\"optional\": false, \"tag\": null}", "tool_version": null, "type": "data_input", "uuid": "eda0d2a6-0299-4367-8f7b-74cc869e055f", + "when": null, "workflow_outputs": [] }, "1": { "annotation": "", - "content_id": "toolshed.g2.bx.psu.edu/repos/recetox/msmetaenhancer/msmetaenhancer/0.3.0+galaxy3", + "content_id": "toolshed.g2.bx.psu.edu/repos/recetox/msmetaenhancer/msmetaenhancer/0.4.0+galaxy1", "errors": null, "id": 1, "input_connections": { @@ -61,43 +57,38 @@ } ], "position": { - "bottom": 189.4166717529297, - "height": 203.9166717529297, - "left": -5254.34375, - 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"tool_version": "0.3.0+galaxy3", + "tool_version": "0.4.0+galaxy1", "type": "tool", "uuid": "70360793-23df-411d-986c-2708408b772a", - "workflow_outputs": [ - { - "label": null, - "output_name": "output_file", - "uuid": "5cb0717f-ead1-4623-85c9-f277a2c62d31" - }, - { - "label": null, - "output_name": "log_file", - "uuid": "0fbaea49-dc49-49d3-ba70-11619dbaf421" - } - ] + "when": null, + "workflow_outputs": [] }, "2": { "annotation": "", - "content_id": "toolshed.g2.bx.psu.edu/repos/recetox/msmetaenhancer/msmetaenhancer/0.3.0+galaxy3", + "content_id": "toolshed.g2.bx.psu.edu/repos/recetox/msmetaenhancer/msmetaenhancer/0.4.0+galaxy1", "errors": null, "id": 2, "input_connections": { @@ -120,43 +111,38 @@ } ], "position": { - "bottom": 239.8229217529297, - "height": 224.3229217529297, - "left": -4975.6875, - "right": -4775.6875, - "top": 15.5, - "width": 200, - "x": -4975.6875, - "y": 15.5 + "left": 560, + "top": 34 + }, + "post_job_actions": { + "HideDatasetActionlog_file": { + "action_arguments": {}, + "action_type": "HideDatasetAction", + "output_name": "log_file" + }, + "HideDatasetActionoutput_file": { + "action_arguments": {}, + "action_type": "HideDatasetAction", + "output_name": "output_file" + } }, - 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"tool_state": "{\"input\": {\"__class__\": \"ConnectedValue\"}, \"only_theoretical_annotated\": \"false\", \"__page__\": null, \"__rerun_remap_job_id__\": null}", + "tool_state": "{\"input\": {\"__class__\": \"RuntimeValue\"}, \"only_theoretical_annotated\": true, \"__page__\": null, \"__rerun_remap_job_id__\": null}", "tool_version": "1.0.0+galaxy1", "type": "tool", "uuid": "0047fad4-9965-4efa-8435-74c9fd9df2f2", + "when": null, "workflow_outputs": [ { "label": null, @@ -1177,6 +1008,6 @@ } }, "tags": [], - "uuid": "5597fc8f-73fb-4805-9e90-804f5bdc4f23", - "version": 4 + "uuid": "8b4dbfe5-752a-4cbd-9b72-a4d57254a6cf", + "version": 8 } \ No newline at end of file diff --git a/msfinder_workflow/README.md b/msfinder_workflow/README.md index 5f00f15..06645ae 100644 --- a/msfinder_workflow/README.md +++ b/msfinder_workflow/README.md @@ -7,11 +7,11 @@ Collect if the inchi and smiles are missing from the dataset, and subsequently f ### 1.1 MSMetaEnhancer: Collect InChi, Isomeric_smiles, and Nominal_mass - Utilizes MSMetaEnhancer to collect InChi and Isomeric_smiles using PubChem and IDSM databases. -- Utilizes MSMetaEnhancer to collect Nominal_mass using RDkit (For GOLM). +- Utilizes MSMetaEnhancer to collect MW using RDkit (For GOLM). ### 1.2 replace key - replace isomeric_smiles key to smiles using replace text tool -- replace nominal_mass key to parent_mass using replace text tool (For GOLM) +- replace MW key to parent_mass using replace text tool (For GOLM) ### 1.3 Matchms Filtering - Filters out invalid SMILES and InChi from the dataset using Matchms filtering. @@ -27,10 +27,10 @@ Removes coordination complexes from the dataset. Add missing metadata required by the MSFinder for annotation. ### 3.1 Matchms Remove Key -- Removes existing keys such as adduct, charge, and ionmode from the dataset. +- Removes existing keys such as adduct, and ionmode from the dataset. ### 3.2 Matchms Add Key -- Adds necessary keys like charge, ionmode, and adduct to the dataset. +- Adds necessary keys like ionmode, and adduct to the dataset. ### 3.3 Matchms Filtering - Derives precursor m/z using parent mass and adduct information using matchms filtering. diff --git a/msfinder_workflow/golm_workflow_testdata/workflow_input.msp b/msfinder_workflow/golm_workflow_testdata/workflow_input.msp new file mode 100644 index 0000000..e946daa --- /dev/null +++ b/msfinder_workflow/golm_workflow_testdata/workflow_input.msp @@ -0,0 +1,60103 @@ +RETENTIONINDEX: 1088.46 +INCHI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +INCHIKEY: QNAYBMKLOCPYGJ-UHFFFAOYSA-N +FORMULA: C9H23NO2Si2 +COMMENT: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000026_A110001-101-xxx_NA_1088,46_TRUE_VAR5_ALK_Alanine (2TMS) +NUM PEAKS: 41 +70.0 20.0 +71.0 7.0 +72.0 30.0 +76.0 9.0 +77.0 34.0 +84.0 5.0 +85.0 3.0 +86.0 25.0 +87.0 10.0 +88.0 11.0 +89.0 3.0 +94.0 21.0 +99.0 2.0 +100.0 66.0 +101.0 15.0 +102.0 16.0 +103.0 37.0 +104.0 4.0 +105.0 5.0 +114.0 9.0 +116.0 1000.0 +117.0 123.0 +118.0 44.0 +119.0 8.0 +128.0 13.0 +129.0 3.0 +130.0 12.0 +131.0 20.0 +132.0 9.0 +133.0 23.0 +134.0 12.0 +135.0 3.0 +144.0 4.0 +150.0 3.0 +174.0 3.0 +175.0 1.0 +190.0 44.0 +191.0 11.0 +192.0 5.0 +218.0 18.0 +219.0 5.0 + +RETENTIONINDEX: 1104.52 +INCHI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) +INCHIKEY: WDJHALXBUFZDSR-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000887_A110005-101-xxx_NA_1104,52_TRUE_VAR5_ALK_Acetoacetic acid (1MEOX) (1TMS) BP +NUM PEAKS: 141 +70.0 30.0 +71.0 23.0 +72.0 123.0 +76.0 46.0 +77.0 29.0 +78.0 20.0 +79.0 23.0 +80.0 4.0 +81.0 2.0 +82.0 124.0 +83.0 13.0 +84.0 20.0 +85.0 13.0 +86.0 24.0 +87.0 21.0 +88.0 32.0 +89.0 1000.0 +90.0 83.0 +91.0 50.0 +92.0 4.0 +93.0 3.0 +94.0 7.0 +95.0 3.0 +96.0 2.0 +97.0 7.0 +98.0 46.0 +99.0 16.0 +100.0 13.0 +101.0 52.0 +102.0 9.0 +103.0 25.0 +104.0 4.0 +105.0 5.0 +106.0 3.0 +107.0 1.0 +108.0 1.0 +109.0 1.0 +110.0 2.0 +111.0 1.0 +112.0 136.0 +113.0 72.0 +114.0 138.0 +115.0 25.0 +116.0 45.0 +117.0 89.0 +118.0 11.0 +119.0 11.0 +121.0 2.0 +122.0 1.0 +123.0 1.0 +125.0 1.0 +126.0 3.0 +127.0 3.0 +128.0 7.0 +129.0 5.0 +130.0 5.0 +131.0 26.0 +132.0 9.0 +133.0 17.0 +134.0 4.0 +135.0 2.0 +136.0 0.0 +137.0 1.0 +138.0 0.0 +139.0 1.0 +140.0 1.0 +141.0 0.0 +142.0 3.0 +143.0 1.0 +144.0 24.0 +145.0 3.0 +146.0 10.0 +150.0 3.0 +151.0 1.0 +154.0 0.0 +155.0 1.0 +156.0 108.0 +157.0 13.0 +158.0 5.0 +159.0 1.0 +161.0 2.0 +162.0 1.0 +168.0 0.0 +169.0 0.0 +171.0 0.0 +172.0 74.0 +173.0 11.0 +174.0 3.0 +175.0 0.0 +176.0 1.0 +177.0 0.0 +178.0 1.0 +179.0 1.0 +180.0 0.0 +181.0 1.0 +183.0 1.0 +184.0 0.0 +185.0 0.0 +186.0 1.0 +187.0 0.0 +188.0 28.0 +189.0 4.0 +190.0 1.0 +191.0 1.0 +192.0 0.0 +193.0 2.0 +194.0 0.0 +195.0 0.0 +196.0 1.0 +200.0 1.0 +202.0 0.0 +203.0 80.0 +204.0 12.0 +205.0 4.0 +206.0 0.0 +207.0 7.0 +208.0 1.0 +218.0 1.0 +221.0 5.0 +250.0 0.0 +298.0 0.0 +347.0 0.0 +361.0 0.0 +410.0 0.0 +426.0 0.0 +428.0 0.0 +442.0 0.0 +448.0 0.0 +463.0 0.0 +475.0 0.0 +490.0 0.0 +493.0 0.0 +497.0 0.0 +520.0 0.0 +558.0 0.0 +563.0 0.0 +572.0 0.0 +575.0 0.0 +576.0 0.0 +583.0 0.0 +584.0 0.0 + +RETENTIONINDEX: 1123.54 +INCHI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) +INCHIKEY: WDJHALXBUFZDSR-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000887_A112001-101-xxx_NA_1123,54_TRUE_VAR5_ALK_Acetoacetic acid (1MEOX) (1TMS) MP +NUM PEAKS: 141 +70.0 37.0 +71.0 24.0 +72.0 167.0 +76.0 73.0 +77.0 40.0 +78.0 14.0 +79.0 32.0 +80.0 8.0 +81.0 2.0 +82.0 96.0 +83.0 17.0 +84.0 28.0 +85.0 26.0 +86.0 49.0 +87.0 19.0 +88.0 68.0 +89.0 1000.0 +90.0 80.0 +91.0 72.0 +92.0 4.0 +93.0 4.0 +94.0 11.0 +95.0 2.0 +96.0 3.0 +97.0 12.0 +98.0 47.0 +99.0 20.0 +100.0 22.0 +101.0 89.0 +102.0 37.0 +103.0 67.0 +104.0 9.0 +105.0 13.0 +106.0 2.0 +107.0 6.0 +108.0 2.0 +109.0 2.0 +110.0 2.0 +111.0 2.0 +112.0 13.0 +113.0 85.0 +114.0 201.0 +115.0 33.0 +116.0 314.0 +117.0 153.0 +118.0 63.0 +119.0 14.0 +120.0 3.0 +121.0 1.0 +122.0 0.0 +123.0 1.0 +124.0 1.0 +125.0 3.0 +126.0 3.0 +127.0 4.0 +128.0 6.0 +129.0 6.0 +130.0 12.0 +131.0 31.0 +132.0 15.0 +133.0 19.0 +134.0 5.0 +135.0 2.0 +136.0 1.0 +137.0 4.0 +138.0 0.0 +139.0 1.0 +140.0 0.0 +141.0 1.0 +142.0 6.0 +143.0 2.0 +144.0 55.0 +145.0 7.0 +146.0 4.0 +150.0 3.0 +151.0 0.0 +152.0 1.0 +153.0 0.0 +154.0 1.0 +155.0 4.0 +156.0 10.0 +157.0 2.0 +158.0 2.0 +159.0 2.0 +160.0 1.0 +161.0 1.0 +162.0 0.0 +163.0 0.0 +164.0 1.0 +165.0 0.0 +166.0 0.0 +167.0 0.0 +168.0 1.0 +169.0 0.0 +170.0 1.0 +171.0 1.0 +172.0 95.0 +173.0 16.0 +174.0 5.0 +175.0 2.0 +176.0 0.0 +177.0 0.0 +178.0 0.0 +179.0 1.0 +181.0 0.0 +182.0 2.0 +184.0 1.0 +185.0 0.0 +186.0 0.0 +187.0 0.0 +188.0 280.0 +189.0 37.0 +190.0 13.0 +191.0 3.0 +192.0 0.0 +193.0 3.0 +194.0 1.0 +195.0 0.0 +196.0 0.0 +200.0 2.0 +202.0 0.0 +203.0 123.0 +204.0 16.0 +205.0 6.0 +206.0 1.0 +207.0 11.0 +208.0 4.0 +218.0 0.0 +219.0 0.0 +220.0 2.0 +221.0 5.0 +222.0 0.0 +223.0 2.0 +235.0 1.0 +236.0 0.0 +380.0 0.0 +464.0 0.0 +523.0 0.0 +548.0 0.0 +563.0 0.0 +592.0 0.0 + +RETENTIONINDEX: 1125.98 +INCHI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +INCHIKEY: FSYKKLYZXJSNPZ-UHFFFAOYSA-N +FORMULA: C9H23NO2Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000518_A113004-101-xxx_NA_1125,98_TRUE_VAR5_ALK_Sarcosine (2TMS) +NUM PEAKS: 40 +70.0 5.0 +71.0 8.0 +72.0 16.0 +76.0 4.0 +77.0 3.0 +84.0 3.0 +86.0 28.0 +87.0 12.0 +88.0 7.0 +94.0 2.0 +100.0 12.0 +101.0 12.0 +102.0 9.0 +103.0 8.0 +105.0 3.0 +114.0 4.0 +116.0 1000.0 +117.0 131.0 +118.0 47.0 +119.0 6.0 +131.0 16.0 +132.0 3.0 +133.0 18.0 +134.0 2.0 +135.0 2.0 +144.0 12.0 +145.0 3.0 +150.0 2.0 +175.0 7.0 +176.0 1.0 +190.0 51.0 +191.0 10.0 +192.0 5.0 +204.0 2.0 +218.0 28.0 +219.0 6.0 +220.0 3.0 +233.0 15.0 +234.0 3.0 +235.0 1.0 + +RETENTIONINDEX: 1058.8 +INCHI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) +INCHIKEY: TYEYBOSBBBHJIV-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000889_A116002-101-xxx_NA_1058,8_TRUE_VAR5_ALK_Butanoic acid, 2-oxo- (1MEOX) (1TMS) BP +NUM PEAKS: 70 +70.0 35.0 +71.0 11.0 +76.0 15.0 +77.0 16.0 +78.0 9.0 +79.0 38.0 +80.0 3.0 +81.0 2.0 +82.0 3.0 +84.0 65.0 +85.0 29.0 +86.0 178.0 +87.0 9.0 +88.0 6.0 +89.0 1000.0 +90.0 82.0 +91.0 38.0 +92.0 2.0 +93.0 2.0 +94.0 1.0 +95.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 4.0 +99.0 4.0 +100.0 10.0 +101.0 2.0 +102.0 2.0 +103.0 6.0 +104.0 1.0 +105.0 1.0 +107.0 1.0 +111.0 1.0 +112.0 3.0 +113.0 25.0 +114.0 9.0 +115.0 2.0 +116.0 3.0 +117.0 36.0 +118.0 4.0 +119.0 2.0 +126.0 1.0 +127.0 4.0 +128.0 25.0 +129.0 16.0 +130.0 3.0 +131.0 1.0 +133.0 1.0 +142.0 4.0 +143.0 1.0 +144.0 5.0 +156.0 2.0 +157.0 5.0 +158.0 2.0 +172.0 75.0 +173.0 10.0 +174.0 5.0 +175.0 1.0 +188.0 100.0 +189.0 12.0 +190.0 4.0 +191.0 1.0 +193.0 1.0 +194.0 1.0 +203.0 16.0 +204.0 2.0 +205.0 2.0 +207.0 4.0 +209.0 1.0 +281.0 1.0 + +RETENTIONINDEX: 1088.7 +INCHI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) +INCHIKEY: TYEYBOSBBBHJIV-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000889_A116003-101-xxx_NA_1088,7_TRUE_VAR5_ALK_Butanoic acid, 2-oxo- (1MEOX) (1TMS) MP +NUM PEAKS: 91 +70.0 89.0 +71.0 37.0 +76.0 72.0 +77.0 63.0 +78.0 63.0 +80.0 24.0 +81.0 3.0 +82.0 11.0 +83.0 11.0 +84.0 168.0 +85.0 91.0 +86.0 463.0 +87.0 43.0 +88.0 20.0 +89.0 998.0 +90.0 89.0 +91.0 48.0 +92.0 5.0 +93.0 7.0 +94.0 3.0 +95.0 66.0 +96.0 7.0 +97.0 6.0 +98.0 21.0 +99.0 19.0 +100.0 61.0 +101.0 20.0 +102.0 20.0 +103.0 35.0 +104.0 4.0 +105.0 12.0 +106.0 6.0 +107.0 3.0 +108.0 3.0 +109.0 3.0 +110.0 5.0 +111.0 3.0 +112.0 20.0 +113.0 236.0 +114.0 101.0 +115.0 37.0 +116.0 16.0 +117.0 149.0 +118.0 20.0 +119.0 13.0 +120.0 3.0 +125.0 3.0 +126.0 9.0 +127.0 29.0 +128.0 100.0 +129.0 335.0 +130.0 51.0 +131.0 83.0 +132.0 21.0 +133.0 45.0 +134.0 12.0 +135.0 9.0 +136.0 3.0 +140.0 3.0 +142.0 16.0 +143.0 7.0 +144.0 24.0 +145.0 5.0 +146.0 3.0 +150.0 18.0 +151.0 3.0 +156.0 13.0 +157.0 24.0 +158.0 8.0 +159.0 3.0 +160.0 5.0 +163.0 3.0 +168.0 3.0 +170.0 1.0 +171.0 1.0 +172.0 242.0 +173.0 38.0 +174.0 23.0 +175.0 5.0 +177.0 6.0 +187.0 1.0 +188.0 1000.0 +189.0 137.0 +190.0 53.0 +191.0 8.0 +193.0 3.0 +203.0 31.0 +204.0 254.0 +205.0 39.0 +206.0 27.0 +220.0 3.0 + +RETENTIONINDEX: 1160.82 +INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +INCHIKEY: QWCKQJZIFLGMSD-UHFFFAOYSA-N +FORMULA: C10H25NO2Si2 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000228_A117002-101-xxx_NA_1160,82_TRUE_VAR5_ALK_Butanoic acid, 2-amino- (2TMS) +NUM PEAKS: 54 +70.0 10.0 +71.0 7.0 +76.0 10.0 +77.0 10.0 +80.0 3.0 +81.0 11.0 +82.0 5.0 +84.0 7.0 +85.0 9.0 +86.0 20.0 +87.0 12.0 +88.0 6.0 +94.0 3.0 +95.0 6.0 +96.0 3.0 +98.0 18.0 +100.0 64.0 +101.0 23.0 +102.0 12.0 +103.0 29.0 +104.0 3.0 +105.0 6.0 +109.0 4.0 +112.0 2.0 +114.0 37.0 +115.0 15.0 +116.0 8.0 +117.0 11.0 +118.0 2.0 +119.0 5.0 +126.0 4.0 +128.0 6.0 +130.0 1000.0 +131.0 165.0 +132.0 67.0 +133.0 32.0 +134.0 7.0 +135.0 4.0 +142.0 34.0 +143.0 7.0 +144.0 5.0 +150.0 2.0 +158.0 4.0 +160.0 3.0 +174.0 3.0 +204.0 58.0 +205.0 17.0 +206.0 6.0 +214.0 1.0 +218.0 21.0 +219.0 4.0 +232.0 18.0 +233.0 4.0 +234.0 2.0 + +RETENTIONINDEX: 1177.1 +INCHI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) +INCHIKEY: UIUJIQZEACWQSV-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000397_A117007-101-xxx_NA_1177,1_TRUE_VAR5_ALK_Succinic semialdehyde (1MEOX) (1TMS) MP +NUM PEAKS: 401 +70.0 23.0 +71.0 6.0 +72.0 66.0 +76.0 73.0 +77.0 66.0 +78.0 2.0 +79.0 5.0 +80.0 2.0 +81.0 6.0 +82.0 217.0 +83.0 48.0 +84.0 25.0 +85.0 261.0 +86.0 447.0 +87.0 27.0 +88.0 8.0 +89.0 1000.0 +90.0 79.0 +91.0 70.0 +92.0 4.0 +93.0 3.0 +94.0 1.0 +95.0 3.0 +97.0 0.0 +98.0 13.0 +99.0 7.0 +100.0 10.0 +101.0 23.0 +102.0 9.0 +103.0 11.0 +104.0 0.0 +105.0 1.0 +107.0 3.0 +108.0 1.0 +109.0 3.0 +110.0 10.0 +111.0 1.0 +112.0 7.0 +113.0 478.0 +114.0 96.0 +115.0 19.0 +116.0 9.0 +117.0 2.0 +118.0 19.0 +119.0 54.0 +120.0 7.0 +126.0 5.0 +127.0 2.0 +128.0 12.0 +129.0 57.0 +130.0 41.0 +131.0 2.0 +132.0 0.0 +133.0 19.0 +134.0 13.0 +135.0 3.0 +136.0 2.0 +137.0 1.0 +138.0 2.0 +139.0 3.0 +140.0 0.0 +142.0 4.0 +143.0 4.0 +144.0 2.0 +145.0 2.0 +146.0 5.0 +150.0 2.0 +151.0 2.0 +153.0 2.0 +154.0 9.0 +155.0 1.0 +156.0 98.0 +157.0 13.0 +158.0 3.0 +160.0 2.0 +162.0 0.0 +163.0 0.0 +165.0 1.0 +166.0 1.0 +168.0 1.0 +169.0 2.0 +170.0 0.0 +171.0 2.0 +172.0 42.0 +173.0 3.0 +174.0 2.0 +175.0 0.0 +176.0 1.0 +177.0 1.0 +178.0 0.0 +179.0 2.0 +180.0 1.0 +183.0 1.0 +184.0 4.0 +185.0 1.0 +187.0 0.0 +188.0 55.0 +189.0 3.0 +190.0 0.0 +191.0 0.0 +193.0 0.0 +196.0 1.0 +197.0 1.0 +198.0 5.0 +199.0 1.0 +203.0 9.0 +204.0 2.0 +205.0 2.0 +206.0 2.0 +208.0 2.0 +210.0 0.0 +211.0 2.0 +212.0 1.0 +213.0 1.0 +214.0 0.0 +215.0 1.0 +217.0 1.0 +218.0 2.0 +219.0 1.0 +221.0 2.0 +222.0 1.0 +223.0 1.0 +224.0 1.0 +225.0 2.0 +226.0 1.0 +227.0 1.0 +228.0 2.0 +229.0 2.0 +230.0 1.0 +231.0 0.0 +233.0 2.0 +234.0 2.0 +235.0 1.0 +237.0 1.0 +238.0 2.0 +239.0 1.0 +240.0 1.0 +241.0 2.0 +242.0 0.0 +244.0 1.0 +245.0 2.0 +247.0 2.0 +248.0 0.0 +249.0 1.0 +250.0 1.0 +251.0 1.0 +252.0 0.0 +253.0 1.0 +255.0 2.0 +256.0 1.0 +257.0 0.0 +258.0 1.0 +260.0 2.0 +262.0 1.0 +264.0 1.0 +265.0 1.0 +266.0 1.0 +267.0 1.0 +268.0 1.0 +269.0 0.0 +270.0 2.0 +271.0 0.0 +274.0 3.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +280.0 1.0 +282.0 1.0 +283.0 0.0 +285.0 2.0 +286.0 0.0 +287.0 2.0 +288.0 2.0 +289.0 1.0 +291.0 1.0 +292.0 1.0 +294.0 1.0 +295.0 2.0 +296.0 1.0 +297.0 0.0 +298.0 1.0 +299.0 2.0 +300.0 2.0 +301.0 1.0 +302.0 2.0 +303.0 1.0 +305.0 1.0 +306.0 1.0 +307.0 1.0 +309.0 1.0 +310.0 1.0 +312.0 0.0 +313.0 1.0 +314.0 2.0 +315.0 4.0 +316.0 1.0 +317.0 1.0 +318.0 0.0 +319.0 0.0 +320.0 0.0 +322.0 1.0 +324.0 4.0 +325.0 2.0 +329.0 1.0 +330.0 1.0 +332.0 2.0 +333.0 0.0 +337.0 2.0 +338.0 1.0 +339.0 0.0 +340.0 2.0 +341.0 2.0 +342.0 1.0 +343.0 1.0 +344.0 4.0 +345.0 1.0 +346.0 1.0 +347.0 0.0 +348.0 1.0 +349.0 1.0 +350.0 1.0 +352.0 3.0 +353.0 1.0 +355.0 1.0 +356.0 2.0 +357.0 1.0 +360.0 1.0 +361.0 2.0 +362.0 1.0 +363.0 2.0 +365.0 1.0 +368.0 2.0 +370.0 3.0 +371.0 2.0 +372.0 0.0 +373.0 3.0 +375.0 1.0 +376.0 1.0 +377.0 0.0 +378.0 3.0 +379.0 1.0 +382.0 1.0 +383.0 0.0 +384.0 2.0 +385.0 2.0 +388.0 1.0 +390.0 1.0 +391.0 0.0 +393.0 1.0 +394.0 2.0 +396.0 1.0 +397.0 1.0 +398.0 0.0 +400.0 0.0 +404.0 3.0 +405.0 1.0 +407.0 1.0 +408.0 2.0 +409.0 1.0 +411.0 2.0 +412.0 1.0 +413.0 3.0 +414.0 1.0 +415.0 1.0 +416.0 2.0 +417.0 1.0 +418.0 3.0 +419.0 2.0 +421.0 2.0 +422.0 1.0 +423.0 1.0 +425.0 1.0 +426.0 2.0 +427.0 1.0 +428.0 2.0 +429.0 2.0 +430.0 0.0 +431.0 1.0 +432.0 1.0 +434.0 1.0 +437.0 0.0 +438.0 3.0 +439.0 1.0 +441.0 0.0 +443.0 1.0 +445.0 1.0 +446.0 4.0 +447.0 1.0 +448.0 0.0 +449.0 1.0 +451.0 1.0 +453.0 2.0 +454.0 2.0 +455.0 0.0 +456.0 1.0 +457.0 0.0 +458.0 2.0 +460.0 1.0 +461.0 2.0 +463.0 1.0 +464.0 0.0 +465.0 0.0 +466.0 1.0 +467.0 0.0 +469.0 1.0 +471.0 3.0 +473.0 2.0 +475.0 1.0 +476.0 3.0 +477.0 1.0 +478.0 0.0 +479.0 1.0 +480.0 2.0 +481.0 0.0 +483.0 1.0 +484.0 2.0 +485.0 1.0 +487.0 1.0 +490.0 2.0 +492.0 1.0 +493.0 2.0 +494.0 1.0 +496.0 2.0 +497.0 0.0 +498.0 2.0 +499.0 3.0 +500.0 1.0 +502.0 1.0 +503.0 2.0 +506.0 0.0 +507.0 0.0 +509.0 0.0 +511.0 0.0 +512.0 1.0 +513.0 2.0 +514.0 2.0 +515.0 1.0 +520.0 1.0 +521.0 1.0 +523.0 1.0 +525.0 2.0 +526.0 2.0 +527.0 1.0 +528.0 2.0 +530.0 2.0 +531.0 0.0 +532.0 1.0 +533.0 2.0 +534.0 1.0 +535.0 1.0 +536.0 1.0 +537.0 0.0 +538.0 0.0 +539.0 1.0 +540.0 1.0 +541.0 1.0 +542.0 1.0 +543.0 0.0 +544.0 2.0 +545.0 1.0 +546.0 1.0 +547.0 2.0 +548.0 0.0 +549.0 1.0 +550.0 1.0 +551.0 2.0 +553.0 0.0 +554.0 1.0 +555.0 1.0 +556.0 1.0 +558.0 1.0 +560.0 2.0 +562.0 2.0 +563.0 1.0 +564.0 2.0 +565.0 2.0 +566.0 1.0 +568.0 1.0 +569.0 1.0 +570.0 2.0 +571.0 2.0 +572.0 2.0 +574.0 1.0 +575.0 3.0 +576.0 1.0 +577.0 1.0 +580.0 2.0 +581.0 2.0 +584.0 3.0 +585.0 1.0 +587.0 0.0 +588.0 1.0 +589.0 1.0 +590.0 2.0 +593.0 2.0 +594.0 1.0 +597.0 1.0 +598.0 0.0 +599.0 0.0 +600.0 2.0 + +RETENTIONINDEX: 1129.96 +INCHI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +INCHIKEY: FUOOLUPWFVMBKG-UHFFFAOYSA-N +FORMULA: C10H25NO2Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000437_A118002-101-xxx_NA_1129,96_TRUE_VAR5_ALK_Isobutanoic acid, 2-amino- (2TMS) +NUM PEAKS: 125 +70.0 15.0 +71.0 7.0 +72.0 20.0 +76.0 22.0 +81.0 0.0 +82.0 2.0 +83.0 2.0 +84.0 13.0 +85.0 5.0 +86.0 6.0 +87.0 6.0 +88.0 2.0 +89.0 2.0 +90.0 1.0 +91.0 0.0 +92.0 0.0 +93.0 0.0 +94.0 1.0 +95.0 3.0 +96.0 3.0 +97.0 3.0 +98.0 9.0 +99.0 5.0 +100.0 38.0 +101.0 29.0 +102.0 7.0 +103.0 24.0 +104.0 3.0 +105.0 4.0 +106.0 1.0 +108.0 0.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 2.0 +113.0 2.0 +114.0 85.0 +115.0 20.0 +116.0 13.0 +117.0 9.0 +118.0 2.0 +119.0 2.0 +120.0 0.0 +121.0 0.0 +122.0 0.0 +123.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 5.0 +128.0 2.0 +129.0 5.0 +130.0 1000.0 +131.0 156.0 +132.0 57.0 +133.0 23.0 +134.0 3.0 +135.0 2.0 +136.0 0.0 +137.0 0.0 +138.0 0.0 +140.0 0.0 +141.0 0.0 +142.0 52.0 +143.0 17.0 +144.0 10.0 +145.0 2.0 +146.0 9.0 +150.0 2.0 +151.0 1.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +156.0 1.0 +157.0 1.0 +158.0 2.0 +159.0 1.0 +160.0 1.0 +161.0 0.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +167.0 0.0 +168.0 0.0 +169.0 0.0 +170.0 0.0 +171.0 0.0 +172.0 1.0 +173.0 0.0 +174.0 3.0 +175.0 4.0 +176.0 1.0 +177.0 1.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +184.0 0.0 +185.0 0.0 +187.0 0.0 +188.0 6.0 +189.0 2.0 +190.0 1.0 +191.0 0.0 +194.0 0.0 +198.0 0.0 +200.0 0.0 +202.0 0.0 +203.0 0.0 +204.0 76.0 +205.0 17.0 +206.0 7.0 +207.0 1.0 +208.0 0.0 +210.0 0.0 +214.0 1.0 +215.0 0.0 +216.0 1.0 +217.0 1.0 +218.0 0.0 +219.0 0.0 +230.0 1.0 +231.0 0.0 +232.0 22.0 +233.0 4.0 +234.0 2.0 +235.0 0.0 + +RETENTIONINDEX: 1182.03 +INCHI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) +INCHIKEY: UIUJIQZEACWQSV-UHFFFAOYSA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000397_A118003-101-xxx_NA_1182,03_TRUE_VAR5_ALK_Succinic semialdehyde (1MEOX) (1TMS) BP +NUM PEAKS: 32 +70.0 3.0 +72.0 20.0 +76.0 111.0 +77.0 89.0 +82.0 369.0 +83.0 16.0 +84.0 3.0 +85.0 365.0 +86.0 560.0 +87.0 16.0 +89.0 1000.0 +90.0 47.0 +91.0 69.0 +98.0 2.0 +101.0 6.0 +110.0 1.0 +113.0 716.0 +114.0 29.0 +128.0 1.0 +129.0 37.0 +132.0 1.0 +156.0 294.0 +157.0 19.0 +158.0 1.0 +171.0 1.0 +172.0 56.0 +180.0 1.0 +188.0 1.0 +199.0 6.0 +206.0 1.0 +418.0 1.0 +521.0 1.0 + +RETENTIONINDEX: 1184.03 +INCHI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +INCHIKEY: UCMIRNVEIXFBKS-UHFFFAOYSA-N +FORMULA: C9H23NO2Si2 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000027_A119004-101-xxx_NA_1184,03_TRUE_VAR5_ALK_Alanine, beta- (2TMS) +NUM PEAKS: 75 +70.0 39.0 +71.0 18.0 +72.0 77.0 +76.0 23.0 +77.0 13.0 +80.0 7.0 +81.0 52.0 +82.0 4.0 +83.0 4.0 +84.0 11.0 +85.0 12.0 +86.0 98.0 +87.0 21.0 +88.0 15.0 +89.0 6.0 +90.0 3.0 +98.0 5.0 +99.0 66.0 +100.0 73.0 +101.0 39.0 +102.0 1000.0 +103.0 103.0 +104.0 41.0 +105.0 9.0 +106.0 2.0 +113.0 2.0 +114.0 2.0 +115.0 38.0 +116.0 39.0 +117.0 126.0 +118.0 15.0 +119.0 10.0 +120.0 1.0 +128.0 6.0 +129.0 12.0 +130.0 12.0 +131.0 45.0 +132.0 19.0 +133.0 32.0 +134.0 7.0 +135.0 2.0 +142.0 4.0 +143.0 1.0 +144.0 3.0 +145.0 2.0 +146.0 5.0 +150.0 5.0 +151.0 3.0 +160.0 5.0 +161.0 2.0 +162.0 1.0 +173.0 1.0 +174.0 2.0 +176.0 401.0 +177.0 65.0 +178.0 33.0 +179.0 3.0 +180.0 1.0 +188.0 1.0 +189.0 4.0 +190.0 7.0 +191.0 1.0 +192.0 1.0 +204.0 10.0 +205.0 2.0 +206.0 1.0 +216.0 8.0 +217.0 4.0 +218.0 104.0 +219.0 21.0 +220.0 10.0 +221.0 1.0 +232.0 5.0 +233.0 2.0 +234.0 1.0 + +RETENTIONINDEX: 1194.57 +INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) +INCHIKEY: NILQLFBWTXNUOE-UHFFFAOYSA-N +FORMULA: C9H19NO2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000628_A119006-101-xxx_NA_1194,57_TRUE_VAR5_ALK_Leucine, cyclo- (1TMS) +NUM PEAKS: 68 +70.0 3.0 +71.0 4.0 +76.0 14.0 +77.0 8.0 +79.0 1.0 +80.0 7.0 +82.0 47.0 +84.0 1000.0 +85.0 78.0 +86.0 4.0 +87.0 1.0 +88.0 1.0 +89.0 1.0 +91.0 2.0 +92.0 1.0 +93.0 1.0 +94.0 3.0 +95.0 3.0 +96.0 1.0 +97.0 2.0 +98.0 2.0 +99.0 1.0 +100.0 2.0 +101.0 1.0 +102.0 4.0 +103.0 10.0 +104.0 1.0 +105.0 1.0 +110.0 2.0 +111.0 1.0 +112.0 3.0 +113.0 2.0 +114.0 2.0 +115.0 1.0 +116.0 2.0 +117.0 2.0 +123.0 1.0 +124.0 2.0 +125.0 5.0 +126.0 2.0 +127.0 1.0 +128.0 3.0 +129.0 1.0 +130.0 1.0 +138.0 2.0 +140.0 16.0 +141.0 5.0 +142.0 2.0 +143.0 1.0 +144.0 8.0 +145.0 1.0 +152.0 1.0 +156.0 3.0 +157.0 2.0 +158.0 4.0 +159.0 1.0 +160.0 1.0 +166.0 1.0 +168.0 95.0 +169.0 21.0 +170.0 6.0 +171.0 2.0 +172.0 3.0 +173.0 1.0 +184.0 1.0 +186.0 9.0 +187.0 1.0 +188.0 1.0 + +RETENTIONINDEX: 1202.09 +INCHI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +INCHIKEY: QCHPKSFMDHPSNR-UHFFFAOYSA-N +FORMULA: C10H25NO2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000884_A120003-101-xxx_NA_1202,09_TRUE_VAR5_ALK_Isobutanoic acid, 3-amino- (2TMS) +NUM PEAKS: 160 +70.0 22.0 +72.0 35.0 +76.0 13.0 +77.0 11.0 +78.0 1.0 +79.0 2.0 +80.0 0.0 +81.0 15.0 +82.0 4.0 +83.0 2.0 +84.0 8.0 +85.0 3.0 +86.0 61.0 +87.0 17.0 +88.0 9.0 +89.0 3.0 +90.0 1.0 +91.0 1.0 +92.0 0.0 +93.0 0.0 +94.0 2.0 +95.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 6.0 +99.0 3.0 +100.0 31.0 +101.0 15.0 +102.0 1000.0 +103.0 105.0 +104.0 40.0 +105.0 5.0 +106.0 1.0 +107.0 0.0 +108.0 0.0 +109.0 1.0 +110.0 0.0 +112.0 1.0 +113.0 9.0 +114.0 15.0 +115.0 14.0 +116.0 6.0 +117.0 10.0 +118.0 2.0 +119.0 3.0 +120.0 0.0 +124.0 0.0 +125.0 0.0 +128.0 1.0 +129.0 9.0 +130.0 13.0 +131.0 52.0 +132.0 13.0 +133.0 20.0 +134.0 4.0 +135.0 2.0 +136.0 0.0 +142.0 3.0 +143.0 4.0 +144.0 1.0 +145.0 1.0 +146.0 3.0 +150.0 2.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +156.0 1.0 +158.0 1.0 +159.0 0.0 +160.0 1.0 +161.0 0.0 +162.0 1.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +172.0 0.0 +174.0 1.0 +175.0 0.0 +176.0 74.0 +177.0 13.0 +178.0 6.0 +179.0 0.0 +186.0 0.0 +190.0 0.0 +192.0 0.0 +194.0 0.0 +202.0 0.0 +203.0 0.0 +204.0 0.0 +208.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 0.0 +218.0 33.0 +219.0 7.0 +220.0 3.0 +221.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +230.0 1.0 +231.0 0.0 +232.0 13.0 +233.0 2.0 +234.0 1.0 +235.0 0.0 +246.0 0.0 +248.0 0.0 +266.0 0.0 +281.0 0.0 +282.0 0.0 +292.0 0.0 +294.0 0.0 +299.0 0.0 +312.0 0.0 +319.0 0.0 +336.0 0.0 +352.0 0.0 +363.0 0.0 +379.0 0.0 +380.0 0.0 +382.0 0.0 +392.0 0.0 +400.0 0.0 +401.0 0.0 +403.0 0.0 +425.0 0.0 +427.0 0.0 +430.0 0.0 +434.0 0.0 +446.0 0.0 +449.0 0.0 +457.0 0.0 +461.0 0.0 +463.0 0.0 +468.0 0.0 +471.0 0.0 +474.0 0.0 +484.0 0.0 +485.0 0.0 +487.0 0.0 +493.0 0.0 +495.0 0.0 +496.0 0.0 +522.0 0.0 +532.0 0.0 +546.0 0.0 +547.0 0.0 +549.0 0.0 +555.0 0.0 +559.0 0.0 +561.0 0.0 +570.0 0.0 +571.0 0.0 +574.0 0.0 +576.0 0.0 +583.0 0.0 +590.0 0.0 +596.0 0.0 +598.0 0.0 + +RETENTIONINDEX: 1198.35 +INCHI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) +INCHIKEY: OQEBBZSWEGYTPG-UHFFFAOYSA-N +FORMULA: C10H25NO2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000198_A121001-101-xxx_NA_1198,35_PRED_VAR5_ALK_Butyric acid, 3-amino-, DL- (2TMS) +NUM PEAKS: 40 +70.0 25.0 +71.0 10.0 +76.0 15.0 +77.0 8.0 +79.0 4.0 +80.0 2.0 +84.0 20.0 +85.0 8.0 +86.0 19.0 +87.0 68.0 +98.0 7.0 +99.0 32.0 +100.0 294.0 +101.0 40.0 +102.0 36.0 +103.0 10.0 +114.0 27.0 +116.0 1000.0 +117.0 173.0 +118.0 52.0 +119.0 7.0 +129.0 4.0 +130.0 19.0 +131.0 32.0 +132.0 15.0 +133.0 30.0 +134.0 5.0 +142.0 8.0 +143.0 6.0 +174.0 15.0 +188.0 12.0 +189.0 21.0 +190.0 147.0 +191.0 29.0 +192.0 13.0 +232.0 138.0 +233.0 30.0 +234.0 14.0 +246.0 4.0 +247.0 4.0 + +RETENTIONINDEX: 1207.1 +INCHI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +INCHIKEY: KZSNJWFQEVHDMF-BYPYZUCNSA-N +FORMULA: C11H27NO2Si2 +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000030_A122001-101-xxx_NA_1207,1_TRUE_VAR5_ALK_Valine (2TMS) +NUM PEAKS: 37 +70.0 19.0 +72.0 36.0 +82.0 7.0 +85.0 11.0 +86.0 19.0 +87.0 7.0 +98.0 8.0 +100.0 108.0 +101.0 17.0 +102.0 12.0 +103.0 22.0 +112.0 7.0 +114.0 17.0 +115.0 10.0 +117.0 12.0 +128.0 20.0 +129.0 14.0 +130.0 26.0 +131.0 20.0 +132.0 21.0 +133.0 29.0 +134.0 6.0 +142.0 7.0 +144.0 1000.0 +145.0 138.0 +146.0 68.0 +156.0 21.0 +157.0 6.0 +158.0 5.0 +160.0 6.0 +163.0 5.0 +174.0 6.0 +203.0 7.0 +218.0 178.0 +219.0 42.0 +220.0 17.0 +246.0 10.0 + +RETENTIONINDEX: 1207.61 +INCHI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +INCHIKEY: ZIYVHBGGAOATLY-UHFFFAOYSA-N +FORMULA: C10H22O4Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000891_A122004-101-xxx_NA_1207,61_TRUE_VAR5_ALK_Malonic acid, methyl- (2TMS) +NUM PEAKS: 149 +70.0 126.0 +71.0 183.0 +72.0 630.0 +76.0 300.0 +77.0 197.0 +80.0 3.0 +81.0 26.0 +82.0 7.0 +83.0 731.0 +84.0 106.0 +85.0 175.0 +86.0 363.0 +87.0 178.0 +88.0 45.0 +89.0 84.0 +90.0 26.0 +91.0 9.0 +92.0 4.0 +94.0 308.0 +95.0 36.0 +97.0 24.0 +98.0 5.0 +99.0 102.0 +100.0 17.0 +101.0 71.0 +102.0 76.0 +103.0 167.0 +104.0 44.0 +105.0 114.0 +106.0 19.0 +107.0 12.0 +108.0 27.0 +109.0 2.0 +110.0 1.0 +111.0 4.0 +112.0 5.0 +113.0 547.0 +114.0 87.0 +115.0 350.0 +116.0 326.0 +117.0 457.0 +118.0 63.0 +119.0 176.0 +120.0 53.0 +121.0 7.0 +122.0 3.0 +123.0 3.0 +124.0 2.0 +127.0 9.0 +128.0 11.0 +129.0 372.0 +130.0 244.0 +131.0 615.0 +132.0 123.0 +133.0 790.0 +134.0 139.0 +135.0 73.0 +136.0 9.0 +137.0 5.0 +138.0 3.0 +139.0 26.0 +140.0 3.0 +141.0 3.0 +142.0 4.0 +143.0 23.0 +144.0 9.0 +145.0 17.0 +146.0 24.0 +150.0 213.0 +151.0 51.0 +152.0 8.0 +154.0 5.0 +155.0 4.0 +156.0 5.0 +157.0 304.0 +158.0 48.0 +159.0 38.0 +160.0 6.0 +161.0 8.0 +162.0 5.0 +163.0 103.0 +164.0 20.0 +165.0 12.0 +166.0 3.0 +169.0 2.0 +171.0 21.0 +172.0 145.0 +173.0 32.0 +174.0 45.0 +175.0 66.0 +176.0 10.0 +177.0 5.0 +180.0 0.0 +183.0 25.0 +184.0 3.0 +185.0 3.0 +186.0 3.0 +187.0 22.0 +188.0 6.0 +189.0 10.0 +190.0 46.0 +191.0 32.0 +192.0 10.0 +193.0 27.0 +194.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 2.0 +200.0 2.0 +201.0 3.0 +202.0 2.0 +203.0 235.0 +204.0 52.0 +205.0 38.0 +206.0 6.0 +207.0 32.0 +208.0 2.0 +209.0 2.0 +211.0 1.0 +217.0 53.0 +218.0 802.0 +219.0 165.0 +220.0 87.0 +221.0 15.0 +222.0 4.0 +225.0 1.0 +226.0 2.0 +229.0 2.0 +230.0 2.0 +231.0 101.0 +232.0 38.0 +233.0 12.0 +234.0 4.0 +235.0 3.0 +237.0 3.0 +239.0 1.0 +246.0 3.0 +247.0 1000.0 +248.0 222.0 +249.0 108.0 +250.0 16.0 +262.0 104.0 +263.0 23.0 +264.0 12.0 +265.0 31.0 +266.0 1.0 +278.0 1.0 +409.0 1.0 +410.0 0.0 + +RETENTIONINDEX: 1229.91 +INCHI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +INCHIKEY: SNDPXSYFESPGGJ-UHFFFAOYSA-N +FORMULA: C11H27NO2Si2 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000516_A126001-101-xxx_NA_1229,91_PRED_VAR5_ALK_Norvaline, DL- (2TMS) +NUM PEAKS: 61 +70.0 16.0 +76.0 10.0 +77.0 16.0 +79.0 5.0 +80.0 3.0 +81.0 11.0 +82.0 5.0 +83.0 4.0 +84.0 7.0 +85.0 7.0 +86.0 13.0 +87.0 6.0 +88.0 3.0 +94.0 2.0 +98.0 8.0 +99.0 5.0 +100.0 72.0 +101.0 14.0 +102.0 21.0 +103.0 27.0 +104.0 3.0 +105.0 6.0 +112.0 4.0 +113.0 3.0 +114.0 26.0 +115.0 25.0 +116.0 8.0 +117.0 15.0 +118.0 3.0 +119.0 6.0 +128.0 25.0 +129.0 10.0 +130.0 13.0 +131.0 18.0 +132.0 15.0 +133.0 34.0 +134.0 7.0 +135.0 2.0 +142.0 7.0 +144.0 1000.0 +145.0 174.0 +146.0 63.0 +150.0 2.0 +156.0 22.0 +157.0 5.0 +158.0 9.0 +159.0 4.0 +160.0 3.0 +163.0 2.0 +172.0 4.0 +174.0 8.0 +175.0 2.0 +202.0 7.0 +203.0 3.0 +218.0 115.0 +219.0 32.0 +220.0 13.0 +221.0 2.0 +246.0 25.0 +247.0 6.0 +248.0 2.0 + +RETENTIONINDEX: 1278.82 +INCHI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) +INCHIKEY: HHDDCCUIIUWNGJ-UHFFFAOYSA-N +FORMULA: C10H23NO4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000444_A126007-101-xxx_NA_1278,82_TRUE_VAR5_ALK_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) BP +NUM PEAKS: 105 +85.0 235.0 +86.0 133.0 +87.0 57.0 +88.0 74.0 +89.0 991.0 +90.0 88.0 +91.0 41.0 +92.0 4.0 +93.0 5.0 +95.0 3.0 +96.0 3.0 +98.0 44.0 +99.0 17.0 +100.0 691.0 +101.0 72.0 +102.0 110.0 +103.0 610.0 +104.0 67.0 +105.0 53.0 +106.0 4.0 +107.0 2.0 +111.0 1.0 +112.0 2.0 +113.0 14.0 +114.0 1000.0 +115.0 132.0 +116.0 48.0 +117.0 51.0 +118.0 8.0 +119.0 31.0 +120.0 2.0 +121.0 2.0 +126.0 2.0 +127.0 2.0 +128.0 317.0 +129.0 41.0 +130.0 67.0 +131.0 163.0 +132.0 31.0 +133.0 155.0 +134.0 22.0 +135.0 12.0 +142.0 10.0 +143.0 5.0 +144.0 7.0 +145.0 4.0 +146.0 6.0 +150.0 12.0 +151.0 3.0 +156.0 19.0 +157.0 16.0 +158.0 38.0 +159.0 9.0 +160.0 95.0 +161.0 14.0 +162.0 5.0 +163.0 96.0 +164.0 14.0 +165.0 7.0 +167.0 1.0 +171.0 2.0 +172.0 72.0 +173.0 16.0 +174.0 12.0 +175.0 2.0 +176.0 2.0 +177.0 136.0 +178.0 23.0 +179.0 11.0 +180.0 2.0 +181.0 1.0 +186.0 59.0 +187.0 20.0 +188.0 27.0 +189.0 5.0 +190.0 4.0 +191.0 24.0 +192.0 5.0 +193.0 3.0 +200.0 3.0 +201.0 23.0 +202.0 7.0 +203.0 2.0 +204.0 64.0 +205.0 11.0 +206.0 4.0 +207.0 2.0 +215.0 2.0 +216.0 9.0 +217.0 2.0 +218.0 2.0 +219.0 4.0 +231.0 3.0 +232.0 2.0 +234.0 41.0 +235.0 10.0 +236.0 5.0 +246.0 39.0 +247.0 8.0 +248.0 5.0 +261.0 3.0 +262.0 312.0 +263.0 66.0 +264.0 28.0 +265.0 4.0 + +RETENTIONINDEX: 1234.56 +INCHI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) +INCHIKEY: XSQUKJJJFZCRTK-UHFFFAOYSA-N +FORMULA: C7H20N2OSi2 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000364_A127002-101-xxx_NA_1234,56_PRED_VAR5_ALK_Urea (2TMS) +NUM PEAKS: 47 +70.0 102.0 +71.0 80.0 +72.0 139.0 +76.0 35.0 +78.0 85.0 +79.0 159.0 +84.0 22.0 +85.0 51.0 +86.0 43.0 +87.0 149.0 +88.0 19.0 +90.0 21.0 +99.0 337.0 +100.0 223.0 +101.0 61.0 +102.0 34.0 +103.0 32.0 +105.0 27.0 +111.0 24.0 +113.0 31.0 +114.0 42.0 +115.0 57.0 +116.0 75.0 +117.0 76.0 +118.0 22.0 +127.0 15.0 +130.0 171.0 +131.0 130.0 +132.0 137.0 +133.0 65.0 +134.0 16.0 +146.0 141.0 +150.0 15.0 +155.0 23.0 +157.0 37.0 +158.0 10.0 +159.0 10.0 +171.0 617.0 +172.0 118.0 +173.0 147.0 +174.0 28.0 +175.0 37.0 +186.0 32.0 +189.0 1000.0 +190.0 177.0 +191.0 75.0 +204.0 40.0 + +RETENTIONINDEX: 1327.41 +INCHI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) +INCHIKEY: HHDDCCUIIUWNGJ-UHFFFAOYSA-N +FORMULA: C10H23NO4Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000444_A127011-101-xxx_NA_1327,41_TRUE_VAR5_ALK_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) MP +NUM PEAKS: 185 +70.0 111.0 +71.0 36.0 +72.0 94.0 +76.0 16.0 +80.0 1.0 +81.0 3.0 +82.0 9.0 +83.0 17.0 +84.0 985.0 +85.0 105.0 +86.0 82.0 +87.0 65.0 +88.0 42.0 +89.0 893.0 +90.0 75.0 +91.0 35.0 +92.0 2.0 +93.0 3.0 +94.0 4.0 +95.0 2.0 +96.0 2.0 +97.0 3.0 +98.0 30.0 +99.0 14.0 +100.0 171.0 +101.0 31.0 +102.0 35.0 +103.0 231.0 +104.0 30.0 +105.0 30.0 +106.0 3.0 +107.0 2.0 +108.0 1.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 3.0 +113.0 12.0 +114.0 1000.0 +115.0 124.0 +116.0 46.0 +117.0 39.0 +118.0 7.0 +119.0 47.0 +120.0 5.0 +121.0 2.0 +122.0 0.0 +123.0 0.0 +124.0 4.0 +125.0 1.0 +126.0 1.0 +127.0 1.0 +128.0 74.0 +129.0 15.0 +130.0 26.0 +131.0 108.0 +132.0 21.0 +133.0 127.0 +134.0 18.0 +135.0 10.0 +136.0 1.0 +137.0 1.0 +138.0 0.0 +139.0 0.0 +140.0 0.0 +141.0 1.0 +142.0 10.0 +143.0 9.0 +144.0 8.0 +145.0 3.0 +146.0 5.0 +150.0 12.0 +151.0 2.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 3.0 +156.0 10.0 +157.0 17.0 +158.0 45.0 +159.0 13.0 +160.0 19.0 +161.0 4.0 +162.0 2.0 +163.0 97.0 +164.0 16.0 +165.0 8.0 +166.0 1.0 +167.0 0.0 +168.0 1.0 +169.0 0.0 +170.0 1.0 +171.0 2.0 +172.0 72.0 +173.0 17.0 +174.0 10.0 +175.0 3.0 +176.0 3.0 +177.0 38.0 +178.0 7.0 +179.0 4.0 +180.0 1.0 +181.0 0.0 +182.0 0.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 103.0 +187.0 40.0 +188.0 41.0 +189.0 8.0 +190.0 5.0 +191.0 39.0 +192.0 8.0 +193.0 4.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 1.0 +199.0 1.0 +200.0 3.0 +201.0 53.0 +202.0 12.0 +203.0 6.0 +204.0 21.0 +205.0 4.0 +206.0 2.0 +207.0 1.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 1.0 +215.0 2.0 +216.0 6.0 +217.0 2.0 +218.0 2.0 +219.0 9.0 +220.0 4.0 +221.0 2.0 +222.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 2.0 +231.0 5.0 +232.0 3.0 +233.0 1.0 +234.0 9.0 +235.0 3.0 +236.0 1.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +242.0 0.0 +246.0 64.0 +247.0 14.0 +248.0 6.0 +249.0 1.0 +250.0 0.0 +251.0 0.0 +254.0 0.0 +260.0 0.0 +261.0 2.0 +262.0 572.0 +263.0 121.0 +264.0 55.0 +265.0 8.0 +266.0 2.0 +267.0 0.0 +268.0 0.0 +276.0 0.0 +277.0 1.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +296.0 0.0 + +RETENTIONINDEX: 1271.16 +INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +INCHIKEY: HXEACLLIILLPRG-YFKPBYRVSA-N +FORMULA: C9H19NO2Si +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000528_A127012-101-xxx_NA_1271,16_TRUE_VAR5_ALK_2-Piperidinecarboxylic acid (1TMS) +NUM PEAKS: 119 +70.0 5.0 +71.0 3.0 +72.0 4.0 +76.0 11.0 +77.0 9.0 +78.0 3.0 +79.0 2.0 +80.0 9.0 +81.0 2.0 +82.0 38.0 +83.0 11.0 +84.0 1000.0 +85.0 65.0 +86.0 5.0 +87.0 2.0 +88.0 3.0 +89.0 2.0 +90.0 0.0 +91.0 0.0 +92.0 0.0 +93.0 1.0 +94.0 1.0 +95.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 2.0 +99.0 1.0 +100.0 2.0 +101.0 2.0 +102.0 2.0 +103.0 69.0 +104.0 6.0 +105.0 3.0 +106.0 0.0 +107.0 0.0 +108.0 0.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 3.0 +113.0 1.0 +114.0 1.0 +115.0 1.0 +116.0 2.0 +117.0 2.0 +118.0 0.0 +120.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 0.0 +126.0 1.0 +127.0 0.0 +128.0 1.0 +129.0 5.0 +130.0 2.0 +131.0 1.0 +132.0 1.0 +133.0 0.0 +134.0 0.0 +136.0 0.0 +137.0 1.0 +138.0 0.0 +139.0 0.0 +140.0 5.0 +141.0 1.0 +142.0 1.0 +143.0 1.0 +144.0 1.0 +145.0 1.0 +146.0 1.0 +150.0 0.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +156.0 2.0 +157.0 1.0 +158.0 8.0 +159.0 2.0 +160.0 1.0 +161.0 0.0 +162.0 1.0 +166.0 1.0 +167.0 0.0 +168.0 4.0 +169.0 1.0 +170.0 1.0 +171.0 1.0 +172.0 0.0 +173.0 0.0 +174.0 0.0 +175.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 1.0 +185.0 0.0 +186.0 31.0 +187.0 5.0 +188.0 1.0 +189.0 0.0 +198.0 0.0 +199.0 0.0 +200.0 0.0 +201.0 1.0 +202.0 0.0 +203.0 0.0 +204.0 0.0 +205.0 0.0 +216.0 0.0 +240.0 1.0 +243.0 0.0 +244.0 0.0 +309.0 0.0 +476.0 0.0 +502.0 0.0 +523.0 0.0 +526.0 0.0 +538.0 0.0 +565.0 0.0 + +RETENTIONINDEX: 1264.43 +INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +INCHIKEY: ROHFNLRQFUQHCH-UHFFFAOYSA-N +FORMULA: C12H29NO2Si2 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000025_A129002-101-xxx_NA_1264,43_TRUE_VAR5_ALK_Leucine (2TMS) +NUM PEAKS: 73 +70.0 28.0 +71.0 28.0 +72.0 24.0 +76.0 11.0 +77.0 18.0 +82.0 5.0 +83.0 5.0 +84.0 23.0 +85.0 16.0 +86.0 31.0 +87.0 9.0 +88.0 4.0 +89.0 5.0 +96.0 6.0 +97.0 4.0 +98.0 6.0 +99.0 12.0 +100.0 93.0 +101.0 18.0 +102.0 185.0 +103.0 48.0 +104.0 11.0 +105.0 7.0 +112.0 4.0 +113.0 5.0 +114.0 6.0 +115.0 30.0 +116.0 42.0 +117.0 32.0 +118.0 6.0 +119.0 7.0 +126.0 4.0 +127.0 3.0 +128.0 22.0 +129.0 11.0 +130.0 37.0 +131.0 24.0 +132.0 23.0 +133.0 45.0 +134.0 9.0 +135.0 4.0 +142.0 17.0 +143.0 5.0 +144.0 5.0 +146.0 4.0 +156.0 4.0 +157.0 3.0 +158.0 1000.0 +159.0 147.0 +160.0 48.0 +161.0 5.0 +170.0 13.0 +171.0 5.0 +172.0 3.0 +174.0 5.0 +175.0 3.0 +176.0 4.0 +177.0 5.0 +186.0 2.0 +188.0 2.0 +202.0 2.0 +203.0 4.0 +204.0 3.0 +216.0 2.0 +218.0 36.0 +219.0 9.0 +220.0 4.0 +231.0 2.0 +232.0 45.0 +233.0 12.0 +234.0 5.0 +260.0 15.0 +261.0 4.0 + +RETENTIONINDEX: 1257.6 +INCHI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +INCHIKEY: KTHDTJVBEPMMGL-VKHMYHEASA-N +FORMULA: C8H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000519_A129006-101-xxx_NA_1257,6_PRED_VAR5_ALK_Alanine, N-acetyl-, DL- (1TMS) +NUM PEAKS: 51 +70.0 47.0 +71.0 9.0 +72.0 30.0 +76.0 51.0 +77.0 36.0 +78.0 1.0 +79.0 2.0 +84.0 5.0 +86.0 728.0 +87.0 39.0 +88.0 7.0 +89.0 11.0 +90.0 1.0 +91.0 6.0 +94.0 2.0 +98.0 1.0 +99.0 4.0 +100.0 79.0 +101.0 87.0 +102.0 51.0 +103.0 53.0 +104.0 6.0 +105.0 3.0 +113.0 15.0 +114.0 11.0 +115.0 7.0 +116.0 384.0 +117.0 100.0 +118.0 364.0 +119.0 47.0 +120.0 14.0 +121.0 1.0 +128.0 74.0 +129.0 63.0 +130.0 44.0 +131.0 27.0 +132.0 6.0 +133.0 1.0 +142.0 20.0 +143.0 5.0 +144.0 180.0 +146.0 380.0 +159.0 1000.0 +160.0 134.0 +161.0 41.0 +162.0 4.0 +188.0 810.0 +189.0 102.0 +190.0 40.0 +191.0 3.0 +203.0 4.0 + +RETENTIONINDEX: 1318.12 +INCHI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) +INCHIKEY: GOHPTLYPQCTZSE-UHFFFAOYSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000901_A131009-101-xxx_NA_1318,12_TRUE_VAR5_ALK_Succinic acid, 2,2-dimethyl- (2TMS) +NUM PEAKS: 189 +70.0 109.0 +71.0 30.0 +72.0 179.0 +76.0 133.0 +77.0 96.0 +78.0 6.0 +80.0 1.0 +81.0 7.0 +82.0 36.0 +83.0 469.0 +84.0 45.0 +85.0 32.0 +86.0 5.0 +88.0 11.0 +89.0 19.0 +90.0 3.0 +91.0 2.0 +94.0 1.0 +95.0 6.0 +96.0 1.0 +97.0 15.0 +98.0 7.0 +99.0 88.0 +100.0 17.0 +101.0 37.0 +102.0 11.0 +103.0 28.0 +104.0 4.0 +105.0 14.0 +107.0 1.0 +109.0 4.0 +110.0 3.0 +111.0 22.0 +112.0 6.0 +113.0 103.0 +114.0 18.0 +115.0 50.0 +116.0 49.0 +117.0 248.0 +118.0 35.0 +119.0 34.0 +120.0 4.0 +121.0 2.0 +122.0 2.0 +123.0 1.0 +124.0 1.0 +125.0 5.0 +126.0 1.0 +127.0 8.0 +128.0 24.0 +129.0 61.0 +130.0 85.0 +131.0 130.0 +132.0 29.0 +133.0 255.0 +134.0 40.0 +135.0 24.0 +136.0 2.0 +137.0 2.0 +138.0 2.0 +139.0 3.0 +140.0 2.0 +141.0 7.0 +142.0 6.0 +143.0 200.0 +144.0 38.0 +145.0 18.0 +146.0 7.0 +150.0 62.0 +151.0 20.0 +152.0 2.0 +153.0 2.0 +154.0 2.0 +155.0 3.0 +156.0 17.0 +157.0 171.0 +158.0 27.0 +159.0 57.0 +160.0 10.0 +161.0 7.0 +162.0 13.0 +163.0 10.0 +164.0 4.0 +165.0 2.0 +166.0 1.0 +167.0 2.0 +169.0 3.0 +170.0 6.0 +171.0 23.0 +172.0 127.0 +173.0 55.0 +174.0 14.0 +175.0 88.0 +176.0 19.0 +177.0 10.0 +178.0 2.0 +179.0 1.0 +181.0 1.0 +182.0 1.0 +183.0 2.0 +184.0 2.0 +185.0 62.0 +186.0 11.0 +187.0 11.0 +188.0 2.0 +189.0 24.0 +190.0 147.0 +191.0 45.0 +192.0 17.0 +193.0 3.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 1.0 +199.0 3.0 +200.0 62.0 +201.0 44.0 +202.0 11.0 +203.0 10.0 +204.0 141.0 +205.0 44.0 +206.0 18.0 +207.0 4.0 +208.0 2.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +212.0 1.0 +214.0 1.0 +215.0 4.0 +216.0 1.0 +217.0 4.0 +218.0 2.0 +219.0 2.0 +220.0 1.0 +221.0 2.0 +222.0 1.0 +223.0 2.0 +224.0 1.0 +225.0 1.0 +226.0 1.0 +228.0 1.0 +229.0 2.0 +230.0 4.0 +231.0 1000.0 +232.0 260.0 +233.0 121.0 +234.0 22.0 +235.0 5.0 +236.0 2.0 +237.0 2.0 +238.0 2.0 +239.0 2.0 +240.0 2.0 +241.0 2.0 +242.0 2.0 +243.0 1.0 +244.0 0.0 +245.0 6.0 +246.0 56.0 +247.0 16.0 +248.0 6.0 +254.0 0.0 +259.0 1.0 +260.0 0.0 +262.0 0.0 +265.0 1.0 +274.0 1.0 +275.0 486.0 +276.0 123.0 +277.0 58.0 +278.0 9.0 +279.0 2.0 +280.0 0.0 +282.0 0.0 +289.0 0.0 +290.0 8.0 +291.0 2.0 +292.0 1.0 +293.0 0.0 +295.0 0.0 +296.0 0.0 +299.0 0.0 +328.0 0.0 +330.0 0.0 +332.0 0.0 +437.0 0.0 +545.0 0.0 + +RETENTIONINDEX: 1286.69 +INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +INCHIKEY: AGPKZVBTJJNPAG-UHFFFAOYSA-N +FORMULA: C12H29NO2Si2 +COMMENT: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000017_A132002-101-xxx_NA_1286,69_TRUE_VAR5_ALK_Isoleucine (2TMS) +NUM PEAKS: 59 +70.0 13.0 +71.0 18.0 +72.0 18.0 +76.0 10.0 +84.0 11.0 +85.0 15.0 +86.0 35.0 +87.0 8.0 +88.0 5.0 +90.0 9.0 +96.0 13.0 +97.0 5.0 +98.0 10.0 +99.0 12.0 +100.0 116.0 +101.0 19.0 +102.0 39.0 +103.0 21.0 +104.0 4.0 +105.0 5.0 +112.0 6.0 +113.0 3.0 +114.0 21.0 +115.0 12.0 +116.0 12.0 +117.0 20.0 +119.0 6.0 +126.0 3.0 +128.0 20.0 +129.0 15.0 +130.0 25.0 +131.0 22.0 +132.0 30.0 +133.0 34.0 +134.0 6.0 +142.0 36.0 +143.0 14.0 +144.0 7.0 +145.0 3.0 +146.0 16.0 +156.0 6.0 +158.0 1000.0 +159.0 147.0 +160.0 45.0 +161.0 7.0 +163.0 6.0 +170.0 15.0 +171.0 4.0 +174.0 7.0 +203.0 7.0 +216.0 3.0 +218.0 178.0 +219.0 37.0 +220.0 16.0 +232.0 46.0 +233.0 15.0 +234.0 6.0 +260.0 10.0 +261.0 3.0 + +RETENTIONINDEX: 1295.77 +INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +INCHIKEY: ONIBWKKTOPOVIA-UHFFFAOYSA-N +FORMULA: C11H25NO2Si2 +COMMENT: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000029_A132003-101-xxx_NA_1295,77_TRUE_VAR5_ALK_Proline (2TMS) +NUM PEAKS: 39 +70.0 33.0 +71.0 15.0 +72.0 37.0 +80.0 7.0 +84.0 11.0 +85.0 8.0 +86.0 28.0 +87.0 7.0 +98.0 7.0 +99.0 10.0 +100.0 27.0 +101.0 8.0 +102.0 5.0 +103.0 8.0 +107.0 3.0 +113.0 7.0 +114.0 5.0 +115.0 8.0 +117.0 16.0 +124.0 5.0 +126.0 5.0 +127.0 6.0 +128.0 3.0 +131.0 11.0 +132.0 5.0 +133.0 19.0 +134.0 3.0 +140.0 11.0 +142.0 1000.0 +143.0 134.0 +144.0 42.0 +145.0 4.0 +170.0 9.0 +172.0 3.0 +175.0 6.0 +216.0 45.0 +217.0 9.0 +218.0 7.0 +244.0 6.0 + +RETENTIONINDEX: 1303.64 +INCHI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) +INCHIKEY: DHMQDGOQFOQNFH-UHFFFAOYSA-N +FORMULA: C11H29NO2Si3 +COMMENT: consensus spectrum of 30 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000031_A133001-101-xxx_NA_1303,64_TRUE_VAR5_ALK_Glycine (3TMS) +NUM PEAKS: 54 +70.0 14.0 +72.0 34.0 +85.0 12.0 +86.0 403.0 +87.0 44.0 +88.0 21.0 +89.0 5.0 +99.0 8.0 +100.0 224.0 +101.0 43.0 +102.0 27.0 +103.0 17.0 +105.0 6.0 +113.0 7.0 +114.0 8.0 +115.0 11.0 +116.0 20.0 +117.0 50.0 +118.0 9.0 +119.0 15.0 +129.0 6.0 +130.0 45.0 +131.0 51.0 +132.0 15.0 +133.0 154.0 +134.0 22.0 +135.0 12.0 +144.0 15.0 +145.0 5.0 +150.0 4.0 +158.0 21.0 +159.0 6.0 +160.0 15.0 +161.0 4.0 +172.0 11.0 +174.0 1000.0 +175.0 198.0 +176.0 87.0 +177.0 19.0 +178.0 4.0 +188.0 12.0 +189.0 5.0 +190.0 4.0 +202.0 6.0 +204.0 6.0 +246.0 14.0 +247.0 5.0 +248.0 189.0 +249.0 50.0 +250.0 25.0 +251.0 5.0 +276.0 59.0 +277.0 16.0 +278.0 8.0 + +RETENTIONINDEX: 1297.39 +INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +INCHIKEY: BTCSSZJGUNDROE-UHFFFAOYSA-N +FORMULA: C10H25NO2Si2 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000114_A133002-101-xxx_NA_1297,39_TRUE_VAR5_ALK_Butanoic acid, 4-amino- (2TMS) +NUM PEAKS: 77 +70.0 17.0 +71.0 11.0 +72.0 64.0 +76.0 37.0 +77.0 34.0 +78.0 9.0 +79.0 22.0 +80.0 2.0 +81.0 5.0 +82.0 8.0 +83.0 4.0 +84.0 29.0 +85.0 30.0 +86.0 72.0 +87.0 32.0 +88.0 15.0 +89.0 6.0 +90.0 4.0 +92.0 2.0 +95.0 1.0 +96.0 4.0 +97.0 5.0 +98.0 29.0 +99.0 22.0 +100.0 149.0 +101.0 36.0 +102.0 1000.0 +103.0 110.0 +104.0 38.0 +105.0 6.0 +109.0 8.0 +110.0 2.0 +111.0 3.0 +112.0 11.0 +113.0 5.0 +114.0 14.0 +115.0 206.0 +116.0 58.0 +117.0 38.0 +118.0 5.0 +119.0 7.0 +124.0 2.0 +126.0 3.0 +128.0 11.0 +129.0 10.0 +130.0 8.0 +131.0 31.0 +132.0 10.0 +133.0 38.0 +134.0 8.0 +135.0 4.0 +139.0 1.0 +140.0 13.0 +141.0 8.0 +142.0 166.0 +143.0 42.0 +144.0 20.0 +145.0 6.0 +146.0 12.0 +150.0 5.0 +156.0 18.0 +157.0 13.0 +158.0 10.0 +159.0 5.0 +160.0 7.0 +174.0 8.0 +175.0 5.0 +214.0 4.0 +216.0 53.0 +217.0 14.0 +218.0 24.0 +219.0 4.0 +232.0 72.0 +233.0 14.0 +234.0 7.0 +246.0 2.0 +247.0 7.0 + +RETENTIONINDEX: 1300.72 +INCHI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- +INCHIKEY: VZCYOOQTPOCHFL-UPHRSURJSA-N +FORMULA: C10H20O4Si2 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000076_A133003-101-xxx_NA_1300,72_TRUE_VAR5_ALK_Maleic acid (2TMS) +NUM PEAKS: 57 +70.0 73.0 +71.0 112.0 +72.0 162.0 +76.0 101.0 +77.0 115.0 +82.0 69.0 +83.0 642.0 +84.0 261.0 +85.0 176.0 +86.0 117.0 +87.0 58.0 +89.0 42.0 +98.0 150.0 +99.0 80.0 +100.0 82.0 +101.0 48.0 +102.0 69.0 +103.0 85.0 +105.0 40.0 +111.0 47.0 +113.0 99.0 +115.0 377.0 +116.0 51.0 +117.0 142.0 +118.0 26.0 +119.0 54.0 +126.0 225.0 +127.0 53.0 +128.0 53.0 +129.0 39.0 +131.0 190.0 +132.0 57.0 +133.0 456.0 +134.0 65.0 +135.0 43.0 +142.0 59.0 +143.0 289.0 +144.0 45.0 +145.0 34.0 +150.0 87.0 +155.0 103.0 +156.0 41.0 +157.0 80.0 +158.0 21.0 +159.0 30.0 +170.0 215.0 +171.0 72.0 +172.0 22.0 +173.0 30.0 +215.0 104.0 +216.0 30.0 +217.0 39.0 +242.0 70.0 +245.0 1000.0 +246.0 208.0 +247.0 95.0 +248.0 30.0 + +RETENTIONINDEX: 1300.8 +INCHI: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) +INCHIKEY: PVNIIMVLHYAWGP-UHFFFAOYSA-N +FORMULA: C9H13NO2Si +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000457_A133004-101-xxx_NA_1300,8_TRUE_VAR5_ALK_Nicotinic acid (1TMS) +NUM PEAKS: 48 +72.0 19.0 +76.0 28.0 +78.0 737.0 +79.0 62.0 +83.0 31.0 +85.0 3.0 +86.0 2.0 +90.0 37.0 +91.0 4.0 +92.0 5.0 +93.0 11.0 +94.0 9.0 +95.0 4.0 +96.0 3.0 +97.0 1.0 +99.0 1.0 +104.0 2.0 +106.0 663.0 +107.0 48.0 +108.0 8.0 +109.0 10.0 +110.0 6.0 +111.0 10.0 +119.0 1.0 +120.0 13.0 +121.0 2.0 +122.0 12.0 +123.0 5.0 +124.0 1.0 +132.0 2.0 +134.0 7.0 +136.0 849.0 +137.0 109.0 +138.0 33.0 +139.0 2.0 +150.0 5.0 +151.0 2.0 +152.0 1.0 +162.0 5.0 +164.0 5.0 +165.0 2.0 +180.0 1000.0 +181.0 155.0 +182.0 47.0 +183.0 5.0 +194.0 9.0 +195.0 39.0 +196.0 6.0 + +RETENTIONINDEX: 1310.36 +INCHI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) +INCHIKEY: KDYFGRWQOYBRFD-UHFFFAOYSA-N +FORMULA: C10H22O4Si2 +COMMENT: consensus spectrum of 31 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000074_A134001-101-xxx_NA_1310,36_TRUE_VAR5_ALK_Succinic acid (2TMS) +NUM PEAKS: 44 +70.0 73.0 +71.0 110.0 +72.0 327.0 +76.0 263.0 +77.0 210.0 +85.0 138.0 +86.0 146.0 +87.0 81.0 +88.0 42.0 +89.0 94.0 +99.0 67.0 +101.0 77.0 +103.0 73.0 +105.0 43.0 +113.0 106.0 +114.0 20.0 +115.0 133.0 +116.0 223.0 +117.0 154.0 +119.0 42.0 +128.0 41.0 +129.0 797.0 +130.0 116.0 +131.0 232.0 +132.0 46.0 +133.0 405.0 +134.0 56.0 +135.0 42.0 +143.0 57.0 +145.0 70.0 +150.0 115.0 +151.0 35.0 +157.0 50.0 +163.0 38.0 +172.0 493.0 +173.0 266.0 +174.0 58.0 +175.0 38.0 +203.0 37.0 +218.0 86.0 +247.0 1000.0 +248.0 185.0 +249.0 89.0 +262.0 45.0 + +RETENTIONINDEX: 1313.07 +INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) +INCHIKEY: LRQKBLKVPFOOQJ-UHFFFAOYSA-N +FORMULA: C12H29NO2Si2 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000119_A135001-101-xxx_NA_1313,07_TRUE_VAR5_ALK_Norleucine (2TMS) +NUM PEAKS: 63 +70.0 7.0 +71.0 7.0 +72.0 17.0 +76.0 6.0 +81.0 4.0 +84.0 9.0 +85.0 8.0 +86.0 21.0 +87.0 5.0 +96.0 4.0 +98.0 8.0 +100.0 61.0 +101.0 11.0 +102.0 28.0 +103.0 19.0 +104.0 3.0 +105.0 4.0 +112.0 3.0 +114.0 25.0 +115.0 18.0 +116.0 6.0 +117.0 13.0 +118.0 3.0 +119.0 4.0 +126.0 2.0 +128.0 18.0 +129.0 7.0 +130.0 15.0 +131.0 15.0 +132.0 14.0 +133.0 30.0 +134.0 5.0 +135.0 2.0 +142.0 7.0 +143.0 3.0 +144.0 3.0 +145.0 1.0 +146.0 3.0 +150.0 2.0 +156.0 5.0 +157.0 2.0 +158.0 1000.0 +159.0 144.0 +160.0 43.0 +161.0 5.0 +170.0 14.0 +171.0 3.0 +172.0 2.0 +174.0 4.0 +175.0 1.0 +186.0 4.0 +202.0 3.0 +203.0 2.0 +216.0 2.0 +218.0 33.0 +219.0 7.0 +220.0 3.0 +232.0 49.0 +233.0 16.0 +234.0 6.0 +260.0 15.0 +261.0 4.0 +262.0 1.0 + +RETENTIONINDEX: 1339.09 +INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) +INCHIKEY: LVHBHZANLOWSRM-UHFFFAOYSA-N +FORMULA: C11H22O4Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000455_A135004-101-xxx_NA_1339,09_TRUE_VAR5_ALK_Itaconic acid (2TMS) +NUM PEAKS: 82 +83.0 440.0 +85.0 94.0 +86.0 22.0 +87.0 71.0 +88.0 21.0 +89.0 53.0 +93.0 50.0 +95.0 106.0 +96.0 31.0 +97.0 770.0 +98.0 336.0 +99.0 164.0 +100.0 45.0 +101.0 72.0 +102.0 24.0 +103.0 94.0 +104.0 16.0 +105.0 49.0 +111.0 28.0 +112.0 101.0 +113.0 58.0 +114.0 11.0 +115.0 111.0 +116.0 38.0 +117.0 259.0 +118.0 39.0 +119.0 74.0 +120.0 10.0 +122.0 176.0 +123.0 24.0 +125.0 25.0 +126.0 12.0 +127.0 34.0 +128.0 11.0 +129.0 15.0 +131.0 285.0 +132.0 50.0 +133.0 653.0 +134.0 99.0 +135.0 66.0 +140.0 83.0 +141.0 309.0 +142.0 138.0 +143.0 67.0 +144.0 11.0 +145.0 11.0 +150.0 128.0 +151.0 43.0 +155.0 38.0 +156.0 24.0 +157.0 85.0 +158.0 14.0 +159.0 40.0 +160.0 11.0 +169.0 83.0 +170.0 12.0 +171.0 36.0 +173.0 60.0 +174.0 11.0 +175.0 15.0 +184.0 92.0 +185.0 67.0 +186.0 14.0 +187.0 112.0 +188.0 20.0 +189.0 11.0 +201.0 96.0 +202.0 39.0 +203.0 13.0 +215.0 1000.0 +216.0 230.0 +217.0 108.0 +218.0 16.0 +229.0 112.0 +230.0 229.0 +231.0 73.0 +232.0 33.0 +243.0 35.0 +259.0 833.0 +260.0 201.0 +261.0 93.0 +262.0 30.0 + +RETENTIONINDEX: 1356.96 +INCHI: InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10) +INCHIKEY: KLZYRCVPDWTZLH-UHFFFAOYSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000907_A135007-101-xxx_NA_1356,96_TRUE_VAR5_ALK_Succinic acid, 2,3-dimethyl- (2TMS) +NUM PEAKS: 186 +70.0 206.0 +71.0 47.0 +72.0 187.0 +76.0 185.0 +77.0 107.0 +81.0 10.0 +82.0 53.0 +83.0 616.0 +84.0 183.0 +85.0 48.0 +86.0 109.0 +87.0 84.0 +88.0 16.0 +89.0 33.0 +91.0 5.0 +98.0 9.0 +99.0 141.0 +100.0 26.0 +101.0 34.0 +102.0 18.0 +103.0 35.0 +104.0 7.0 +105.0 23.0 +106.0 2.0 +107.0 3.0 +110.0 5.0 +111.0 27.0 +112.0 17.0 +113.0 113.0 +114.0 18.0 +115.0 115.0 +116.0 25.0 +117.0 228.0 +118.0 35.0 +119.0 39.0 +120.0 9.0 +121.0 4.0 +122.0 3.0 +123.0 2.0 +125.0 6.0 +126.0 4.0 +127.0 13.0 +128.0 16.0 +129.0 142.0 +130.0 276.0 +131.0 224.0 +132.0 55.0 +133.0 300.0 +134.0 46.0 +135.0 36.0 +136.0 3.0 +137.0 3.0 +138.0 2.0 +139.0 5.0 +140.0 2.0 +141.0 13.0 +142.0 5.0 +143.0 205.0 +144.0 43.0 +145.0 45.0 +146.0 134.0 +150.0 96.0 +151.0 35.0 +152.0 5.0 +153.0 3.0 +154.0 3.0 +155.0 10.0 +156.0 55.0 +157.0 574.0 +158.0 106.0 +159.0 71.0 +160.0 12.0 +161.0 7.0 +162.0 7.0 +163.0 8.0 +164.0 5.0 +166.0 5.0 +167.0 4.0 +170.0 3.0 +171.0 48.0 +172.0 98.0 +173.0 54.0 +174.0 15.0 +175.0 45.0 +176.0 15.0 +177.0 9.0 +179.0 2.0 +182.0 1.0 +183.0 1.0 +184.0 3.0 +185.0 62.0 +186.0 11.0 +187.0 9.0 +188.0 3.0 +189.0 3.0 +190.0 73.0 +191.0 52.0 +192.0 16.0 +193.0 6.0 +194.0 2.0 +195.0 2.0 +196.0 2.0 +198.0 1.0 +199.0 5.0 +200.0 366.0 +201.0 156.0 +202.0 40.0 +203.0 19.0 +204.0 42.0 +205.0 10.0 +206.0 6.0 +207.0 4.0 +208.0 4.0 +209.0 3.0 +210.0 2.0 +211.0 3.0 +212.0 1.0 +213.0 1.0 +214.0 2.0 +215.0 9.0 +216.0 5.0 +217.0 220.0 +218.0 151.0 +219.0 61.0 +220.0 18.0 +221.0 6.0 +222.0 2.0 +223.0 2.0 +224.0 3.0 +225.0 2.0 +226.0 3.0 +227.0 3.0 +228.0 3.0 +229.0 6.0 +230.0 3.0 +231.0 872.0 +232.0 240.0 +233.0 111.0 +234.0 19.0 +235.0 8.0 +237.0 3.0 +238.0 5.0 +239.0 5.0 +241.0 4.0 +243.0 2.0 +245.0 3.0 +246.0 222.0 +247.0 63.0 +248.0 26.0 +249.0 4.0 +250.0 2.0 +251.0 1.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +259.0 2.0 +260.0 2.0 +261.0 0.0 +262.0 0.0 +263.0 1.0 +264.0 1.0 +266.0 0.0 +273.0 2.0 +274.0 3.0 +275.0 1000.0 +276.0 269.0 +277.0 126.0 +278.0 24.0 +279.0 6.0 +281.0 1.0 +282.0 0.0 +283.0 0.0 +290.0 4.0 +291.0 2.0 +292.0 1.0 +294.0 1.0 +295.0 1.0 +296.0 0.0 +299.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +328.0 0.0 +330.0 0.0 +438.0 0.0 + +RETENTIONINDEX: 1335.93 +INCHI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +INCHIKEY: ISAKRJDGNUQOIC-UHFFFAOYSA-N +FORMULA: C10H20N2O2Si2 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000456_A136001-101-xxx_NA_1335,93_TRUE_VAR5_ALK_Uracil (2TMS) +NUM PEAKS: 89 +70.0 75.0 +71.0 109.0 +72.0 117.0 +76.0 38.0 +79.0 146.0 +82.0 6.0 +83.0 17.0 +84.0 35.0 +85.0 119.0 +86.0 32.0 +87.0 24.0 +88.0 12.0 +89.0 10.0 +95.0 8.0 +96.0 21.0 +97.0 13.0 +99.0 1000.0 +100.0 224.0 +101.0 150.0 +102.0 30.0 +103.0 75.0 +105.0 29.0 +109.0 29.0 +110.0 6.0 +111.0 16.0 +113.0 247.0 +114.0 32.0 +115.0 17.0 +117.0 94.0 +118.0 17.0 +119.0 31.0 +124.0 5.0 +126.0 208.0 +127.0 43.0 +128.0 18.0 +129.0 5.0 +131.0 122.0 +132.0 20.0 +133.0 55.0 +134.0 9.0 +135.0 11.0 +138.0 3.0 +139.0 4.0 +140.0 5.0 +141.0 14.0 +142.0 7.0 +144.0 4.0 +145.0 8.0 +150.0 7.0 +151.0 3.0 +153.0 18.0 +154.0 3.0 +156.0 11.0 +157.0 17.0 +158.0 18.0 +159.0 5.0 +160.0 3.0 +166.0 7.0 +167.0 9.0 +169.0 26.0 +170.0 6.0 +171.0 5.0 +172.0 5.0 +173.0 3.0 +174.0 7.0 +175.0 2.0 +181.0 3.0 +182.0 8.0 +183.0 25.0 +184.0 11.0 +185.0 25.0 +186.0 6.0 +187.0 3.0 +198.0 3.0 +199.0 3.0 +200.0 2.0 +212.0 7.0 +226.0 2.0 +239.0 32.0 +241.0 813.0 +242.0 180.0 +243.0 82.0 +244.0 14.0 +245.0 4.0 +255.0 450.0 +256.0 349.0 +257.0 102.0 +258.0 34.0 +259.0 6.0 + +RETENTIONINDEX: 1328.67 +INCHI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +INCHIKEY: SIOXPEMLGUPBBT-UHFFFAOYSA-N +FORMULA: C9H13NO2Si +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000522_A136003-101-xxx_NA_1328,67_TRUE_VAR5_ALK_Picolinic acid (1TMS) +NUM PEAKS: 172 +72.0 124.0 +76.0 108.0 +77.0 212.0 +78.0 939.0 +79.0 170.0 +80.0 41.0 +81.0 59.0 +82.0 35.0 +83.0 22.0 +85.0 6.0 +86.0 20.0 +87.0 22.0 +88.0 31.0 +89.0 116.0 +90.0 20.0 +91.0 17.0 +92.0 38.0 +93.0 132.0 +94.0 29.0 +95.0 20.0 +96.0 18.0 +97.0 8.0 +98.0 3.0 +99.0 21.0 +100.0 48.0 +101.0 124.0 +102.0 48.0 +103.0 109.0 +104.0 17.0 +105.0 18.0 +106.0 162.0 +107.0 40.0 +108.0 48.0 +109.0 39.0 +110.0 19.0 +111.0 2.0 +115.0 28.0 +116.0 58.0 +117.0 139.0 +118.0 20.0 +119.0 18.0 +120.0 28.0 +121.0 6.0 +122.0 47.0 +123.0 9.0 +124.0 21.0 +125.0 27.0 +128.0 9.0 +129.0 35.0 +130.0 11.0 +132.0 15.0 +133.0 109.0 +134.0 25.0 +135.0 25.0 +136.0 723.0 +137.0 94.0 +138.0 34.0 +142.0 8.0 +145.0 11.0 +146.0 12.0 +150.0 98.0 +151.0 64.0 +152.0 147.0 +153.0 24.0 +154.0 8.0 +156.0 6.0 +157.0 10.0 +158.0 7.0 +159.0 8.0 +160.0 5.0 +161.0 14.0 +162.0 9.0 +163.0 9.0 +164.0 7.0 +165.0 7.0 +166.0 29.0 +167.0 69.0 +168.0 29.0 +169.0 34.0 +170.0 25.0 +171.0 16.0 +172.0 10.0 +174.0 20.0 +176.0 13.0 +178.0 8.0 +179.0 9.0 +180.0 1000.0 +181.0 145.0 +182.0 48.0 +183.0 4.0 +186.0 12.0 +188.0 11.0 +193.0 20.0 +194.0 11.0 +196.0 9.0 +198.0 5.0 +199.0 9.0 +200.0 13.0 +208.0 15.0 +209.0 9.0 +211.0 6.0 +213.0 10.0 +224.0 13.0 +225.0 6.0 +227.0 12.0 +229.0 10.0 +236.0 7.0 +237.0 9.0 +238.0 5.0 +242.0 14.0 +243.0 23.0 +250.0 20.0 +262.0 15.0 +263.0 5.0 +270.0 13.0 +277.0 18.0 +281.0 17.0 +284.0 5.0 +286.0 5.0 +287.0 15.0 +300.0 8.0 +306.0 10.0 +313.0 7.0 +315.0 9.0 +316.0 11.0 +317.0 13.0 +319.0 17.0 +328.0 4.0 +329.0 10.0 +340.0 8.0 +351.0 12.0 +353.0 11.0 +362.0 5.0 +376.0 7.0 +382.0 9.0 +383.0 6.0 +384.0 12.0 +385.0 4.0 +388.0 15.0 +413.0 9.0 +416.0 8.0 +420.0 8.0 +421.0 9.0 +423.0 7.0 +443.0 10.0 +444.0 9.0 +448.0 10.0 +449.0 5.0 +453.0 12.0 +461.0 6.0 +462.0 9.0 +465.0 10.0 +467.0 11.0 +484.0 9.0 +487.0 7.0 +490.0 9.0 +501.0 16.0 +506.0 16.0 +512.0 5.0 +516.0 11.0 +517.0 12.0 +518.0 10.0 +522.0 10.0 +525.0 9.0 +532.0 7.0 +540.0 6.0 +544.0 8.0 +545.0 4.0 +555.0 4.0 +562.0 5.0 +568.0 5.0 +583.0 4.0 + +RETENTIONINDEX: 1363.18 +INCHI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +INCHIKEY: RHYBFKMFHLPQPH-UHFFFAOYSA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000903_A136009-101-xxx_NA_1363,18_TRUE_VAR5_ALK_Hydantoin, 1-methyl- (2TMS) +NUM PEAKS: 89 +70.0 179.0 +71.0 35.0 +72.0 263.0 +76.0 9.0 +77.0 13.0 +78.0 1.0 +79.0 6.0 +83.0 4.0 +84.0 34.0 +85.0 39.0 +86.0 118.0 +87.0 46.0 +88.0 8.0 +89.0 3.0 +98.0 6.0 +99.0 59.0 +100.0 1000.0 +101.0 104.0 +102.0 47.0 +103.0 8.0 +105.0 4.0 +110.0 6.0 +111.0 5.0 +112.0 5.0 +113.0 9.0 +114.0 57.0 +115.0 52.0 +116.0 30.0 +117.0 28.0 +126.0 7.0 +127.0 25.0 +128.0 50.0 +129.0 8.0 +130.0 70.0 +131.0 50.0 +132.0 20.0 +133.0 24.0 +134.0 1.0 +140.0 1.0 +141.0 14.0 +142.0 60.0 +143.0 29.0 +144.0 10.0 +145.0 6.0 +146.0 6.0 +153.0 18.0 +155.0 3.0 +156.0 5.0 +157.0 2.0 +158.0 16.0 +159.0 3.0 +160.0 1.0 +166.0 0.0 +167.0 13.0 +168.0 28.0 +169.0 43.0 +170.0 140.0 +171.0 22.0 +172.0 13.0 +173.0 2.0 +174.0 17.0 +175.0 3.0 +183.0 23.0 +184.0 171.0 +185.0 38.0 +186.0 26.0 +187.0 6.0 +188.0 10.0 +189.0 3.0 +193.0 1.0 +200.0 8.0 +201.0 3.0 +202.0 2.0 +203.0 2.0 +213.0 6.0 +227.0 4.0 +228.0 1.0 +229.0 1.0 +241.0 13.0 +242.0 5.0 +243.0 283.0 +244.0 62.0 +245.0 19.0 +257.0 25.0 +258.0 577.0 +259.0 129.0 +260.0 52.0 +261.0 5.0 +278.0 0.0 + +RETENTIONINDEX: 1346.8 +INCHI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ +INCHIKEY: VZCYOOQTPOCHFL-OWOJBTEDSA-N +FORMULA: C10H20O4Si2 +COMMENT: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000067_A137001-101-xxx_NA_1346,8_TRUE_VAR5_ALK_Fumaric acid (2TMS) +NUM PEAKS: 70 +70.0 13.0 +71.0 15.0 +72.0 38.0 +76.0 39.0 +77.0 27.0 +81.0 9.0 +82.0 25.0 +83.0 193.0 +84.0 80.0 +85.0 36.0 +86.0 7.0 +87.0 9.0 +89.0 12.0 +93.0 5.0 +97.0 11.0 +98.0 21.0 +99.0 21.0 +100.0 8.0 +101.0 7.0 +102.0 4.0 +103.0 18.0 +104.0 11.0 +105.0 8.0 +111.0 6.0 +113.0 26.0 +115.0 111.0 +116.0 16.0 +117.0 29.0 +119.0 12.0 +126.0 19.0 +127.0 45.0 +128.0 22.0 +129.0 10.0 +131.0 25.0 +132.0 10.0 +133.0 151.0 +134.0 22.0 +135.0 17.0 +136.0 2.0 +141.0 4.0 +142.0 10.0 +143.0 247.0 +144.0 30.0 +145.0 15.0 +150.0 14.0 +151.0 6.0 +155.0 77.0 +156.0 15.0 +157.0 43.0 +158.0 7.0 +159.0 10.0 +160.0 2.0 +170.0 16.0 +171.0 21.0 +172.0 4.0 +173.0 12.0 +174.0 3.0 +201.0 10.0 +202.0 3.0 +215.0 9.0 +216.0 2.0 +217.0 55.0 +218.0 14.0 +219.0 6.0 +242.0 4.0 +245.0 1000.0 +246.0 220.0 +247.0 102.0 +248.0 14.0 +249.0 3.0 + +RETENTIONINDEX: 1345.09 +INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- +INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N +FORMULA: C11H22O4Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000465_A137003-101-xxx_NA_1345,09_PRED_VAR5_ALK_Maleic acid, 2-methyl- (2TMS) +NUM PEAKS: 69 +70.0 60.0 +71.0 134.0 +72.0 433.0 +76.0 119.0 +77.0 418.0 +78.0 45.0 +79.0 60.0 +81.0 90.0 +82.0 194.0 +83.0 672.0 +84.0 119.0 +85.0 119.0 +87.0 60.0 +89.0 60.0 +91.0 15.0 +92.0 15.0 +93.0 15.0 +94.0 75.0 +95.0 60.0 +96.0 75.0 +97.0 1000.0 +98.0 328.0 +99.0 313.0 +108.0 15.0 +111.0 15.0 +112.0 224.0 +113.0 149.0 +115.0 194.0 +122.0 284.0 +123.0 15.0 +125.0 45.0 +127.0 149.0 +128.0 30.0 +131.0 90.0 +133.0 612.0 +140.0 194.0 +141.0 254.0 +142.0 90.0 +144.0 30.0 +145.0 15.0 +150.0 119.0 +151.0 30.0 +156.0 134.0 +157.0 433.0 +158.0 30.0 +159.0 15.0 +169.0 90.0 +170.0 30.0 +171.0 60.0 +173.0 30.0 +184.0 493.0 +185.0 164.0 +186.0 30.0 +187.0 15.0 +201.0 15.0 +213.0 15.0 +215.0 45.0 +216.0 15.0 +229.0 164.0 +230.0 30.0 +231.0 30.0 +247.0 45.0 +256.0 75.0 +257.0 15.0 +258.0 15.0 +259.0 955.0 +260.0 194.0 +261.0 75.0 +262.0 15.0 + +RETENTIONINDEX: 1365.15 +INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +INCHIKEY: HXEACLLIILLPRG-YFKPBYRVSA-N +FORMULA: C12H27NO2Si2 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000528_A137004-101-xxx_NA_1365,15_TRUE_VAR5_ALK_2-Piperidinecarboxylic acid (2TMS) +NUM PEAKS: 86 +70.0 13.0 +71.0 12.0 +72.0 24.0 +76.0 6.0 +77.0 8.0 +80.0 8.0 +81.0 4.0 +82.0 22.0 +83.0 12.0 +84.0 48.0 +85.0 13.0 +86.0 21.0 +87.0 7.0 +88.0 3.0 +89.0 2.0 +91.0 1.0 +93.0 2.0 +94.0 7.0 +95.0 2.0 +96.0 3.0 +97.0 4.0 +98.0 7.0 +99.0 9.0 +100.0 15.0 +101.0 5.0 +102.0 6.0 +103.0 8.0 +104.0 1.0 +105.0 3.0 +108.0 2.0 +110.0 3.0 +111.0 3.0 +112.0 17.0 +113.0 9.0 +114.0 9.0 +115.0 5.0 +116.0 3.0 +117.0 10.0 +118.0 2.0 +119.0 4.0 +122.0 3.0 +124.0 2.0 +126.0 11.0 +127.0 3.0 +128.0 20.0 +129.0 12.0 +130.0 4.0 +131.0 14.0 +132.0 4.0 +133.0 27.0 +134.0 5.0 +135.0 3.0 +138.0 1.0 +140.0 8.0 +141.0 3.0 +142.0 3.0 +143.0 1.0 +145.0 1.0 +152.0 3.0 +154.0 12.0 +156.0 1000.0 +157.0 182.0 +158.0 56.0 +159.0 6.0 +160.0 2.0 +161.0 1.0 +168.0 8.0 +169.0 2.0 +170.0 2.0 +175.0 5.0 +176.0 1.0 +182.0 2.0 +184.0 9.0 +185.0 2.0 +186.0 1.0 +200.0 2.0 +230.0 72.0 +231.0 17.0 +232.0 10.0 +233.0 2.0 +244.0 3.0 +258.0 7.0 +259.0 2.0 +260.0 1.0 +273.0 3.0 +274.0 1.0 + +RETENTIONINDEX: 1366.92 +INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) +INCHIKEY: NILQLFBWTXNUOE-UHFFFAOYSA-N +FORMULA: C12H27NO2Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000628_A137007-101-xxx_NA_1366,92_TRUE_VAR5_ALK_Leucine, cyclo- (2TMS) +NUM PEAKS: 88 +70.0 7.0 +71.0 6.0 +76.0 6.0 +77.0 6.0 +79.0 2.0 +80.0 5.0 +81.0 2.0 +82.0 18.0 +83.0 6.0 +84.0 34.0 +85.0 11.0 +86.0 9.0 +87.0 5.0 +88.0 1.0 +89.0 2.0 +90.0 2.0 +93.0 2.0 +94.0 8.0 +95.0 7.0 +96.0 3.0 +97.0 3.0 +98.0 12.0 +99.0 6.0 +100.0 16.0 +101.0 5.0 +102.0 3.0 +103.0 6.0 +105.0 2.0 +106.0 1.0 +107.0 1.0 +108.0 2.0 +110.0 4.0 +111.0 2.0 +112.0 9.0 +113.0 5.0 +114.0 8.0 +115.0 5.0 +116.0 2.0 +117.0 8.0 +118.0 2.0 +119.0 3.0 +124.0 4.0 +125.0 2.0 +126.0 17.0 +127.0 3.0 +128.0 5.0 +129.0 2.0 +130.0 2.0 +131.0 12.0 +132.0 7.0 +133.0 24.0 +134.0 4.0 +135.0 2.0 +138.0 4.0 +140.0 28.0 +141.0 7.0 +142.0 3.0 +143.0 1.0 +150.0 1.0 +154.0 19.0 +156.0 1000.0 +157.0 152.0 +158.0 48.0 +159.0 12.0 +160.0 1.0 +166.0 1.0 +168.0 53.0 +169.0 12.0 +170.0 4.0 +172.0 2.0 +174.0 2.0 +175.0 1.0 +182.0 1.0 +184.0 1.0 +186.0 1.0 +200.0 1.0 +202.0 1.0 +214.0 5.0 +215.0 1.0 +216.0 1.0 +228.0 1.0 +230.0 52.0 +231.0 14.0 +232.0 6.0 +233.0 1.0 +244.0 1.0 +258.0 5.0 +259.0 1.0 + +RETENTIONINDEX: 1375.1 +INCHI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +INCHIKEY: CDUUKBXTEOFITR-UHFFFAOYSA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000893_A137008-101-xxx_NA_1375,1_TRUE_VAR5_ALK_Propanoic acid, 2-amino-2-methyl-3-hydroxy- (3TMS) +NUM PEAKS: 202 +70.0 56.0 +71.0 24.0 +72.0 90.0 +76.0 35.0 +77.0 21.0 +80.0 1.0 +81.0 1.0 +82.0 4.0 +83.0 7.0 +84.0 65.0 +85.0 25.0 +86.0 23.0 +87.0 82.0 +88.0 26.0 +89.0 23.0 +90.0 5.0 +91.0 3.0 +92.0 1.0 +93.0 1.0 +94.0 1.0 +95.0 2.0 +96.0 4.0 +97.0 5.0 +98.0 19.0 +99.0 26.0 +100.0 113.0 +101.0 26.0 +102.0 25.0 +103.0 83.0 +104.0 11.0 +105.0 16.0 +106.0 2.0 +107.0 1.0 +108.0 0.0 +109.0 1.0 +110.0 3.0 +111.0 3.0 +112.0 21.0 +113.0 18.0 +114.0 1000.0 +115.0 214.0 +116.0 74.0 +117.0 55.0 +118.0 15.0 +119.0 26.0 +120.0 4.0 +121.0 3.0 +122.0 1.0 +123.0 0.0 +124.0 1.0 +125.0 1.0 +126.0 5.0 +127.0 2.0 +128.0 456.0 +129.0 94.0 +130.0 206.0 +131.0 160.0 +132.0 106.0 +133.0 220.0 +134.0 40.0 +135.0 29.0 +136.0 4.0 +137.0 2.0 +138.0 1.0 +139.0 0.0 +140.0 4.0 +141.0 3.0 +142.0 12.0 +143.0 7.0 +144.0 46.0 +145.0 12.0 +146.0 35.0 +150.0 12.0 +151.0 5.0 +152.0 1.0 +153.0 0.0 +154.0 1.0 +155.0 1.0 +156.0 15.0 +157.0 7.0 +158.0 21.0 +159.0 6.0 +160.0 16.0 +161.0 10.0 +162.0 7.0 +163.0 30.0 +164.0 6.0 +165.0 3.0 +166.0 1.0 +167.0 1.0 +168.0 1.0 +169.0 1.0 +170.0 3.0 +171.0 2.0 +172.0 22.0 +173.0 10.0 +174.0 53.0 +175.0 18.0 +176.0 12.0 +177.0 10.0 +178.0 3.0 +179.0 2.0 +180.0 1.0 +181.0 1.0 +182.0 1.0 +183.0 1.0 +184.0 2.0 +185.0 1.0 +186.0 14.0 +187.0 7.0 +188.0 34.0 +189.0 34.0 +190.0 12.0 +191.0 26.0 +192.0 6.0 +193.0 3.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 0.0 +198.0 1.0 +199.0 0.0 +200.0 1.0 +201.0 1.0 +202.0 115.0 +203.0 31.0 +204.0 19.0 +205.0 6.0 +206.0 2.0 +207.0 1.0 +208.0 1.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 3.0 +215.0 1.0 +216.0 5.0 +217.0 20.0 +218.0 647.0 +219.0 146.0 +220.0 66.0 +221.0 18.0 +222.0 4.0 +223.0 2.0 +224.0 1.0 +225.0 0.0 +228.0 1.0 +229.0 1.0 +230.0 84.0 +231.0 34.0 +232.0 985.0 +233.0 206.0 +234.0 88.0 +235.0 12.0 +236.0 3.0 +237.0 1.0 +238.0 1.0 +239.0 0.0 +244.0 1.0 +245.0 1.0 +246.0 2.0 +247.0 4.0 +248.0 2.0 +249.0 1.0 +250.0 1.0 +251.0 0.0 +252.0 0.0 +257.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +271.0 0.0 +275.0 0.0 +276.0 2.0 +277.0 1.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +290.0 0.0 +291.0 1.0 +292.0 94.0 +293.0 31.0 +294.0 15.0 +295.0 3.0 +296.0 1.0 +304.0 1.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 57.0 +321.0 17.0 +322.0 9.0 +323.0 2.0 +324.0 0.0 + +RETENTIONINDEX: 1352.51 +INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +INCHIKEY: MTCFGRXMJLQNBG-REOHCLBHSA-N +FORMULA: C12H31NO3Si3 +COMMENT: consensus spectrum of 32 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000015_A138001-101-xxx_NA_1352,51_TRUE_VAR5_ALK_Serine (3TMS) +NUM PEAKS: 65 +70.0 33.0 +71.0 14.0 +72.0 68.0 +76.0 20.0 +84.0 15.0 +85.0 13.0 +86.0 35.0 +87.0 19.0 +88.0 37.0 +89.0 29.0 +98.0 9.0 +100.0 475.0 +101.0 73.0 +102.0 35.0 +103.0 76.0 +104.0 10.0 +105.0 10.0 +113.0 8.0 +114.0 62.0 +115.0 46.0 +116.0 150.0 +117.0 76.0 +118.0 19.0 +119.0 20.0 +129.0 11.0 +130.0 37.0 +131.0 55.0 +132.0 73.0 +133.0 130.0 +134.0 24.0 +135.0 15.0 +142.0 6.0 +144.0 19.0 +145.0 6.0 +146.0 18.0 +158.0 13.0 +159.0 12.0 +160.0 8.0 +163.0 18.0 +172.0 17.0 +174.0 28.0 +175.0 9.0 +188.0 160.0 +189.0 59.0 +190.0 25.0 +191.0 13.0 +202.0 4.0 +203.0 23.0 +204.0 1000.0 +205.0 195.0 +206.0 84.0 +207.0 12.0 +216.0 39.0 +217.0 12.0 +218.0 606.0 +219.0 116.0 +220.0 52.0 +221.0 14.0 +222.0 4.0 +278.0 70.0 +279.0 21.0 +280.0 11.0 +306.0 36.0 +307.0 11.0 +308.0 5.0 + +RETENTIONINDEX: 1360.5 +INCHI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +INCHIKEY: QNAYBMKLOCPYGJ-UHFFFAOYSA-N +FORMULA: C12H31NO2Si3 +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000026_A138002-101-xxx_NA_1360,5_PRED_VAR5_ALK_Alanine (3TMS) +NUM PEAKS: 30 +72.0 32.0 +86.0 14.0 +100.0 600.0 +101.0 67.0 +102.0 26.0 +114.0 145.0 +115.0 33.0 +116.0 37.0 +117.0 28.0 +119.0 14.0 +130.0 43.0 +131.0 49.0 +133.0 140.0 +134.0 23.0 +158.0 19.0 +160.0 6.0 +172.0 24.0 +174.0 12.0 +175.0 12.0 +188.0 1000.0 +189.0 180.0 +190.0 80.0 +200.0 3.0 +202.0 14.0 +246.0 8.0 +262.0 141.0 +263.0 37.0 +264.0 18.0 +290.0 25.0 +291.0 7.0 + +RETENTIONINDEX: 1371.75 +INCHI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 +INCHIKEY: BXRLWGXPSRYJDZ-VKHMYHEASA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000466_A138005-101-xxx_NA_1371,75_TRUE_VAR5_ALK_Alanine, 3-cyano- (2TMS) +NUM PEAKS: 58 +70.0 86.0 +71.0 23.0 +72.0 59.0 +76.0 18.0 +77.0 15.0 +82.0 10.0 +83.0 8.0 +84.0 58.0 +85.0 15.0 +86.0 36.0 +87.0 13.0 +88.0 7.0 +89.0 9.0 +95.0 7.0 +98.0 99.0 +99.0 19.0 +100.0 130.0 +101.0 28.0 +102.0 18.0 +103.0 80.0 +105.0 11.0 +111.0 14.0 +113.0 5.0 +114.0 24.0 +115.0 26.0 +116.0 22.0 +117.0 57.0 +118.0 7.0 +125.0 13.0 +128.0 5.0 +129.0 8.0 +130.0 85.0 +131.0 37.0 +132.0 22.0 +133.0 31.0 +134.0 5.0 +140.0 6.0 +141.0 1000.0 +142.0 120.0 +143.0 47.0 +144.0 12.0 +145.0 4.0 +154.0 7.0 +159.0 5.0 +160.0 7.0 +172.0 4.0 +190.0 5.0 +202.0 63.0 +203.0 15.0 +204.0 7.0 +215.0 42.0 +216.0 10.0 +217.0 7.0 +218.0 18.0 +219.0 11.0 +234.0 7.0 +243.0 25.0 +306.0 5.0 + +RETENTIONINDEX: 1381.07 +INCHI: InChI=1S/C4H6N2O2/c1-3-2-4(7)6-8-5-3/h2,5H,1H3,(H,6,7) +INCHIKEY: YRXXPGWSQPUJAM-UHFFFAOYSA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001239_A138016-101-xxx_NA_1381,07_TRUE_VAR5_ALK_5-Methyl-2H-1,2,6-oxadiazin-3(6H)-one (1MEOX) (2TMS) +NUM PEAKS: 230 +70.0 71.0 +71.0 35.0 +72.0 100.0 +76.0 7.0 +77.0 5.0 +78.0 2.0 +79.0 2.0 +80.0 3.0 +81.0 3.0 +82.0 18.0 +83.0 21.0 +84.0 22.0 +85.0 71.0 +86.0 42.0 +87.0 20.0 +88.0 5.0 +89.0 5.0 +90.0 2.0 +91.0 2.0 +92.0 9.0 +93.0 12.0 +94.0 3.0 +95.0 2.0 +96.0 5.0 +97.0 15.0 +98.0 22.0 +99.0 1000.0 +100.0 379.0 +101.0 122.0 +102.0 28.0 +103.0 20.0 +104.0 3.0 +105.0 19.0 +106.0 4.0 +107.0 3.0 +108.0 2.0 +109.0 6.0 +110.0 18.0 +111.0 15.0 +112.0 17.0 +113.0 26.0 +114.0 9.0 +115.0 20.0 +116.0 8.0 +117.0 34.0 +118.0 6.0 +119.0 8.0 +120.0 182.0 +121.0 17.0 +122.0 1.0 +123.0 13.0 +124.0 7.0 +125.0 4.0 +126.0 18.0 +127.0 16.0 +128.0 6.0 +129.0 4.0 +130.0 4.0 +131.0 108.0 +132.0 22.0 +133.0 54.0 +134.0 8.0 +135.0 4.0 +136.0 1.0 +137.0 1.0 +138.0 4.0 +139.0 5.0 +140.0 147.0 +141.0 45.0 +142.0 13.0 +143.0 5.0 +144.0 4.0 +145.0 1.0 +146.0 1.0 +150.0 5.0 +151.0 2.0 +152.0 2.0 +153.0 3.0 +154.0 4.0 +155.0 2.0 +156.0 14.0 +157.0 18.0 +158.0 18.0 +159.0 5.0 +160.0 3.0 +161.0 1.0 +162.0 0.0 +163.0 0.0 +164.0 0.0 +165.0 1.0 +166.0 1.0 +167.0 13.0 +168.0 3.0 +169.0 3.0 +170.0 2.0 +171.0 2.0 +172.0 4.0 +173.0 5.0 +174.0 19.0 +175.0 3.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 1.0 +180.0 8.0 +181.0 13.0 +182.0 8.0 +183.0 24.0 +184.0 11.0 +185.0 13.0 +186.0 4.0 +187.0 2.0 +188.0 1.0 +189.0 1.0 +190.0 0.0 +191.0 0.0 +192.0 0.0 +193.0 1.0 +194.0 1.0 +195.0 3.0 +196.0 9.0 +197.0 21.0 +198.0 6.0 +199.0 3.0 +200.0 1.0 +201.0 1.0 +202.0 1.0 +203.0 0.0 +204.0 0.0 +205.0 0.0 +206.0 0.0 +207.0 0.0 +208.0 0.0 +209.0 1.0 +210.0 2.0 +211.0 2.0 +212.0 2.0 +213.0 1.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 0.0 +218.0 0.0 +219.0 0.0 +220.0 0.0 +221.0 0.0 +222.0 0.0 +223.0 1.0 +224.0 1.0 +225.0 5.0 +226.0 4.0 +227.0 2.0 +228.0 1.0 +229.0 1.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 1.0 +239.0 10.0 +240.0 3.0 +241.0 2.0 +242.0 0.0 +243.0 0.0 +245.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 1.0 +253.0 35.0 +254.0 14.0 +255.0 376.0 +256.0 86.0 +257.0 37.0 +258.0 6.0 +259.0 1.0 +260.0 1.0 +261.0 1.0 +262.0 1.0 +263.0 1.0 +264.0 1.0 +265.0 1.0 +266.0 0.0 +267.0 1.0 +268.0 3.0 +269.0 326.0 +270.0 228.0 +271.0 70.0 +272.0 21.0 +273.0 4.0 +274.0 1.0 +275.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +343.0 0.0 +344.0 0.0 +359.0 0.0 +372.0 0.0 +417.0 0.0 +436.0 0.0 +461.0 0.0 +496.0 0.0 +527.0 0.0 +556.0 0.0 +577.0 0.0 +581.0 0.0 +582.0 0.0 +597.0 0.0 + +RETENTIONINDEX: 1382.98 +INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +INCHIKEY: AYFVYJQAPQTCCC-UHFFFAOYSA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M999999_A139008-101-xxx_NA_1382,98_TRUE_VAR5_ALK_Threonine, allo- (3TMS) +NUM PEAKS: 230 +70.0 29.0 +71.0 25.0 +72.0 99.0 +76.0 36.0 +77.0 29.0 +78.0 2.0 +79.0 1.0 +80.0 1.0 +81.0 2.0 +82.0 6.0 +83.0 8.0 +84.0 48.0 +85.0 29.0 +86.0 98.0 +87.0 71.0 +88.0 15.0 +89.0 11.0 +90.0 3.0 +91.0 2.0 +92.0 2.0 +93.0 1.0 +94.0 1.0 +95.0 1.0 +96.0 4.0 +97.0 4.0 +98.0 23.0 +99.0 18.0 +100.0 404.0 +101.0 812.0 +102.0 135.0 +103.0 83.0 +104.0 10.0 +105.0 13.0 +106.0 3.0 +107.0 2.0 +108.0 0.0 +109.0 0.0 +110.0 2.0 +111.0 1.0 +112.0 15.0 +113.0 10.0 +114.0 87.0 +115.0 74.0 +116.0 32.0 +117.0 1000.0 +118.0 121.0 +119.0 67.0 +120.0 7.0 +121.0 3.0 +123.0 1.0 +124.0 1.0 +125.0 1.0 +126.0 3.0 +127.0 4.0 +128.0 155.0 +129.0 280.0 +130.0 138.0 +131.0 160.0 +132.0 167.0 +133.0 186.0 +134.0 36.0 +135.0 19.0 +136.0 2.0 +137.0 1.0 +140.0 2.0 +141.0 2.0 +142.0 7.0 +143.0 6.0 +144.0 26.0 +145.0 9.0 +146.0 22.0 +150.0 8.0 +151.0 3.0 +152.0 1.0 +153.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 8.0 +157.0 4.0 +158.0 25.0 +159.0 46.0 +160.0 41.0 +161.0 12.0 +162.0 4.0 +163.0 14.0 +164.0 3.0 +165.0 1.0 +166.0 1.0 +170.0 1.0 +172.0 17.0 +173.0 6.0 +174.0 25.0 +175.0 6.0 +176.0 11.0 +177.0 17.0 +178.0 3.0 +179.0 1.0 +182.0 1.0 +183.0 0.0 +184.0 1.0 +185.0 1.0 +186.0 17.0 +187.0 4.0 +188.0 13.0 +189.0 6.0 +190.0 7.0 +191.0 19.0 +192.0 4.0 +193.0 1.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +200.0 2.0 +201.0 1.0 +202.0 74.0 +203.0 95.0 +204.0 35.0 +205.0 13.0 +206.0 3.0 +207.0 2.0 +208.0 1.0 +209.0 1.0 +210.0 0.0 +211.0 0.0 +213.0 0.0 +214.0 2.0 +215.0 1.0 +216.0 6.0 +217.0 5.0 +218.0 400.0 +219.0 595.0 +220.0 139.0 +221.0 68.0 +222.0 11.0 +223.0 3.0 +224.0 1.0 +225.0 1.0 +227.0 0.0 +228.0 0.0 +230.0 15.0 +231.0 8.0 +232.0 6.0 +233.0 2.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +239.0 0.0 +244.0 1.0 +245.0 0.0 +246.0 1.0 +247.0 1.0 +248.0 5.0 +249.0 2.0 +250.0 1.0 +253.0 0.0 +259.0 0.0 +260.0 0.0 +262.0 0.0 +264.0 0.0 +265.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 3.0 +277.0 1.0 +278.0 1.0 +288.0 0.0 +289.0 0.0 +290.0 1.0 +291.0 171.0 +292.0 107.0 +293.0 43.0 +294.0 14.0 +295.0 3.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +319.0 0.0 +320.0 24.0 +321.0 7.0 +322.0 3.0 +324.0 0.0 +328.0 0.0 +334.0 0.0 +336.0 0.0 +343.0 0.0 +346.0 0.0 +355.0 0.0 +359.0 0.0 +360.0 0.0 +372.0 0.0 +373.0 0.0 +374.0 0.0 +376.0 0.0 +388.0 0.0 +390.0 0.0 +391.0 0.0 +405.0 0.0 +423.0 0.0 +430.0 0.0 +431.0 0.0 +436.0 0.0 +444.0 0.0 +458.0 0.0 +474.0 0.0 +476.0 0.0 +488.0 0.0 +497.0 0.0 +498.0 0.0 +507.0 0.0 +514.0 0.0 +527.0 0.0 +533.0 0.0 +541.0 0.0 +543.0 0.0 +544.0 0.0 +550.0 0.0 +553.0 0.0 +554.0 0.0 +567.0 0.0 +575.0 0.0 +576.0 0.0 +580.0 0.0 +581.0 0.0 +590.0 0.0 +591.0 0.0 +595.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1377.23 +INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +INCHIKEY: AYFVYJQAPQTCCC-GBXIJSLDSA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000016_A140001-101-xxx_NA_1377,23_TRUE_VAR5_ALK_Threonine (3TMS) +NUM PEAKS: 71 +70.0 23.0 +71.0 20.0 +72.0 87.0 +76.0 30.0 +77.0 33.0 +84.0 42.0 +85.0 27.0 +86.0 85.0 +87.0 63.0 +88.0 14.0 +89.0 21.0 +98.0 20.0 +99.0 19.0 +100.0 341.0 +101.0 618.0 +102.0 108.0 +103.0 69.0 +112.0 15.0 +114.0 85.0 +115.0 72.0 +116.0 30.0 +117.0 1000.0 +118.0 111.0 +119.0 67.0 +128.0 236.0 +129.0 250.0 +130.0 140.0 +131.0 156.0 +132.0 153.0 +133.0 180.0 +134.0 39.0 +135.0 23.0 +144.0 24.0 +146.0 25.0 +150.0 9.0 +156.0 10.0 +158.0 24.0 +159.0 39.0 +160.0 36.0 +161.0 12.0 +163.0 16.0 +172.0 20.0 +174.0 26.0 +176.0 11.0 +177.0 16.0 +186.0 24.0 +188.0 15.0 +190.0 12.0 +191.0 33.0 +202.0 97.0 +203.0 113.0 +204.0 39.0 +205.0 14.0 +216.0 13.0 +218.0 942.0 +219.0 881.0 +220.0 205.0 +221.0 90.0 +222.0 16.0 +230.0 26.0 +231.0 13.0 +232.0 8.0 +248.0 9.0 +276.0 7.0 +291.0 293.0 +292.0 199.0 +293.0 73.0 +294.0 24.0 +320.0 52.0 +321.0 17.0 +322.0 8.0 + +RETENTIONINDEX: 1372.65 +INCHI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1 +INCHIKEY: SGMJBNSHAZVGMC-STHAYSLISA-N +FORMULA: C10H22O4Si2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000595_A140005-101-xxx_NA_1372,65_TRUE_VAR5_ALK_Threonic acid-1,4-lactone (2TMS) +NUM PEAKS: 51 +71.0 79.0 +72.0 75.0 +76.0 75.0 +77.0 54.0 +80.0 23.0 +83.0 81.0 +85.0 84.0 +87.0 385.0 +88.0 69.0 +89.0 71.0 +99.0 88.0 +101.0 1000.0 +102.0 505.0 +103.0 663.0 +104.0 69.0 +105.0 37.0 +113.0 68.0 +115.0 75.0 +116.0 673.0 +117.0 435.0 +118.0 62.0 +119.0 45.0 +129.0 234.0 +130.0 242.0 +131.0 443.0 +132.0 143.0 +133.0 303.0 +134.0 33.0 +135.0 25.0 +143.0 117.0 +150.0 27.0 +157.0 41.0 +163.0 19.0 +177.0 31.0 +189.0 184.0 +190.0 25.0 +191.0 96.0 +203.0 50.0 +204.0 63.0 +217.0 306.0 +218.0 67.0 +219.0 161.0 +221.0 46.0 +233.0 131.0 +234.0 80.0 +247.0 673.0 +248.0 124.0 +249.0 49.0 +262.0 150.0 +263.0 37.0 +306.0 88.0 + +RETENTIONINDEX: 1397.06 +INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ +INCHIKEY: HNEGQIOMVPPMNR-NSCUHMNNSA-N +FORMULA: C11H22O4Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000411_A140010-101-xxx_NA_1397,06_TRUE_VAR5_ALK_Fumaric acid, 2-methyl- (2TMS) +NUM PEAKS: 106 +70.0 11.0 +71.0 19.0 +76.0 36.0 +77.0 24.0 +79.0 12.0 +81.0 11.0 +83.0 76.0 +84.0 12.0 +85.0 18.0 +86.0 3.0 +87.0 9.0 +89.0 12.0 +90.0 2.0 +91.0 1.0 +93.0 2.0 +94.0 3.0 +95.0 18.0 +97.0 229.0 +98.0 67.0 +99.0 52.0 +100.0 9.0 +101.0 9.0 +103.0 15.0 +104.0 3.0 +105.0 8.0 +106.0 1.0 +107.0 1.0 +108.0 1.0 +109.0 2.0 +110.0 2.0 +112.0 70.0 +113.0 26.0 +115.0 25.0 +117.0 46.0 +118.0 6.0 +119.0 12.0 +120.0 2.0 +122.0 112.0 +123.0 12.0 +125.0 12.0 +127.0 25.0 +128.0 4.0 +129.0 5.0 +131.0 31.0 +133.0 133.0 +134.0 17.0 +135.0 13.0 +136.0 2.0 +141.0 108.0 +142.0 22.0 +143.0 13.0 +144.0 2.0 +145.0 4.0 +150.0 20.0 +151.0 9.0 +152.0 1.0 +153.0 1.0 +156.0 50.0 +157.0 79.0 +158.0 11.0 +159.0 7.0 +160.0 1.0 +161.0 1.0 +163.0 14.0 +164.0 2.0 +165.0 1.0 +169.0 55.0 +170.0 10.0 +171.0 20.0 +172.0 3.0 +173.0 5.0 +175.0 1.0 +176.0 1.0 +177.0 1.0 +184.0 1000.0 +185.0 161.0 +186.0 52.0 +187.0 8.0 +188.0 1.0 +199.0 11.0 +200.0 2.0 +201.0 2.0 +202.0 1.0 +213.0 3.0 +215.0 16.0 +216.0 3.0 +217.0 2.0 +229.0 9.0 +231.0 48.0 +232.0 9.0 +233.0 4.0 +234.0 1.0 +239.0 1.0 +243.0 1.0 +244.0 1.0 +245.0 1.0 +254.0 1.0 +256.0 2.0 +259.0 688.0 +260.0 145.0 +261.0 66.0 +262.0 10.0 +263.0 2.0 +274.0 9.0 +275.0 2.0 +276.0 1.0 + +RETENTIONINDEX: 1403.84 +INCHI: InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8) +INCHIKEY: VMAQYKGITHDWKL-UHFFFAOYSA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001226_A140017-101-xxx_NA_1403,84_TRUE_VAR5_ALK_Hydantoin, 5-methyl- (2TMS) +NUM PEAKS: 190 +70.0 146.0 +71.0 63.0 +72.0 168.0 +76.0 5.0 +77.0 5.0 +78.0 2.0 +79.0 7.0 +80.0 6.0 +81.0 15.0 +82.0 7.0 +83.0 6.0 +84.0 24.0 +85.0 46.0 +86.0 69.0 +87.0 9.0 +88.0 3.0 +89.0 5.0 +90.0 0.0 +91.0 1.0 +92.0 6.0 +93.0 4.0 +94.0 2.0 +95.0 4.0 +96.0 1.0 +97.0 2.0 +98.0 9.0 +99.0 40.0 +100.0 1000.0 +101.0 106.0 +102.0 42.0 +103.0 16.0 +104.0 1.0 +105.0 2.0 +106.0 1.0 +107.0 0.0 +108.0 0.0 +109.0 0.0 +110.0 9.0 +111.0 8.0 +112.0 7.0 +113.0 13.0 +114.0 62.0 +115.0 103.0 +116.0 15.0 +117.0 165.0 +118.0 17.0 +119.0 7.0 +120.0 1.0 +121.0 0.0 +122.0 1.0 +124.0 3.0 +125.0 1.0 +126.0 3.0 +127.0 15.0 +128.0 40.0 +129.0 7.0 +130.0 6.0 +131.0 26.0 +132.0 6.0 +133.0 16.0 +134.0 3.0 +135.0 1.0 +136.0 0.0 +137.0 0.0 +138.0 4.0 +139.0 1.0 +140.0 11.0 +141.0 7.0 +142.0 7.0 +143.0 5.0 +144.0 26.0 +145.0 4.0 +146.0 2.0 +150.0 2.0 +151.0 0.0 +152.0 1.0 +153.0 7.0 +154.0 6.0 +155.0 3.0 +156.0 1.0 +157.0 6.0 +158.0 13.0 +159.0 3.0 +160.0 2.0 +161.0 1.0 +162.0 0.0 +163.0 2.0 +166.0 1.0 +167.0 0.0 +168.0 3.0 +169.0 13.0 +170.0 4.0 +171.0 7.0 +172.0 9.0 +173.0 6.0 +174.0 29.0 +175.0 6.0 +176.0 2.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 0.0 +182.0 1.0 +183.0 0.0 +184.0 1.0 +185.0 1.0 +186.0 1.0 +187.0 0.0 +188.0 8.0 +189.0 2.0 +190.0 4.0 +191.0 17.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 2.0 +198.0 6.0 +199.0 24.0 +200.0 4.0 +201.0 2.0 +202.0 1.0 +203.0 0.0 +204.0 0.0 +205.0 0.0 +206.0 0.0 +207.0 0.0 +208.0 0.0 +209.0 0.0 +210.0 7.0 +211.0 0.0 +212.0 2.0 +213.0 2.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 0.0 +218.0 0.0 +219.0 0.0 +220.0 0.0 +221.0 0.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 4.0 +227.0 1.0 +228.0 1.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 2.0 +233.0 0.0 +235.0 0.0 +238.0 0.0 +240.0 0.0 +241.0 4.0 +242.0 8.0 +243.0 324.0 +244.0 68.0 +245.0 30.0 +246.0 4.0 +247.0 1.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 6.0 +258.0 57.0 +259.0 13.0 +260.0 6.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +287.0 0.0 +314.0 0.0 +334.0 0.0 +379.0 0.0 +474.0 0.0 +584.0 0.0 + +RETENTIONINDEX: 1390.58 +INCHI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 +INCHIKEY: VZXPDPZARILFQX-BYPYZUCNSA-N +FORMULA: C11H25NO4Si2 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000024_A141001-101-xxx_NA_1390,58_TRUE_VAR5_ALK_Serine, O-acetyl- (2TMS) +NUM PEAKS: 68 +76.0 37.0 +77.0 44.0 +84.0 130.0 +86.0 31.0 +87.0 14.0 +88.0 32.0 +89.0 20.0 +90.0 4.0 +91.0 3.0 +96.0 2.0 +98.0 10.0 +99.0 9.0 +100.0 208.0 +101.0 34.0 +102.0 36.0 +103.0 36.0 +104.0 6.0 +105.0 5.0 +113.0 4.0 +114.0 55.0 +115.0 30.0 +116.0 535.0 +117.0 141.0 +118.0 31.0 +119.0 14.0 +128.0 6.0 +129.0 9.0 +130.0 27.0 +131.0 51.0 +132.0 569.0 +133.0 118.0 +134.0 31.0 +135.0 9.0 +142.0 15.0 +143.0 7.0 +144.0 63.0 +145.0 10.0 +146.0 10.0 +150.0 4.0 +156.0 10.0 +157.0 6.0 +158.0 39.0 +159.0 14.0 +160.0 8.0 +163.0 6.0 +172.0 26.0 +173.0 7.0 +174.0 1000.0 +175.0 129.0 +176.0 43.0 +186.0 20.0 +187.0 4.0 +188.0 44.0 +189.0 11.0 +190.0 6.0 +203.0 6.0 +204.0 2.0 +216.0 115.0 +217.0 25.0 +218.0 157.0 +219.0 30.0 +220.0 13.0 +231.0 17.0 +232.0 8.0 +233.0 2.0 +234.0 3.0 +248.0 10.0 +276.0 8.0 + +RETENTIONINDEX: 1411.99 +INCHI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) +INCHIKEY: AQYCMVICBNBXNA-UHFFFAOYSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000919_A141010-101-xxx_NA_1411,99_TRUE_VAR5_ALK_Pentanedioic acid, 2-methyl- (2TMS) +NUM PEAKS: 196 +70.0 40.0 +71.0 38.0 +72.0 301.0 +76.0 180.0 +77.0 99.0 +78.0 6.0 +80.0 1.0 +81.0 15.0 +82.0 34.0 +83.0 1000.0 +84.0 66.0 +85.0 78.0 +86.0 160.0 +87.0 51.0 +88.0 63.0 +89.0 52.0 +90.0 8.0 +91.0 10.0 +92.0 1.0 +95.0 11.0 +96.0 2.0 +97.0 15.0 +98.0 6.0 +99.0 86.0 +100.0 15.0 +101.0 131.0 +102.0 27.0 +103.0 38.0 +104.0 7.0 +105.0 17.0 +106.0 3.0 +107.0 2.0 +108.0 1.0 +109.0 10.0 +110.0 8.0 +111.0 91.0 +112.0 15.0 +113.0 93.0 +114.0 18.0 +115.0 94.0 +116.0 253.0 +117.0 211.0 +118.0 33.0 +119.0 30.0 +120.0 4.0 +121.0 3.0 +122.0 2.0 +123.0 4.0 +124.0 1.0 +125.0 10.0 +126.0 2.0 +127.0 7.0 +128.0 12.0 +129.0 439.0 +130.0 299.0 +131.0 182.0 +132.0 40.0 +133.0 220.0 +134.0 36.0 +135.0 24.0 +136.0 4.0 +137.0 2.0 +138.0 1.0 +139.0 3.0 +140.0 2.0 +141.0 24.0 +142.0 8.0 +143.0 171.0 +144.0 191.0 +145.0 68.0 +146.0 131.0 +150.0 117.0 +151.0 59.0 +152.0 6.0 +153.0 3.0 +154.0 1.0 +155.0 4.0 +156.0 8.0 +157.0 535.0 +158.0 78.0 +159.0 64.0 +160.0 9.0 +161.0 5.0 +162.0 67.0 +163.0 28.0 +164.0 10.0 +165.0 6.0 +166.0 1.0 +167.0 2.0 +168.0 1.0 +169.0 3.0 +170.0 2.0 +171.0 11.0 +172.0 840.0 +173.0 199.0 +174.0 56.0 +175.0 12.0 +176.0 3.0 +177.0 2.0 +178.0 1.0 +179.0 1.0 +180.0 1.0 +181.0 1.0 +182.0 1.0 +183.0 1.0 +184.0 1.0 +185.0 9.0 +186.0 3.0 +187.0 3.0 +188.0 2.0 +189.0 134.0 +190.0 35.0 +191.0 18.0 +192.0 4.0 +193.0 1.0 +194.0 1.0 +195.0 1.0 +196.0 2.0 +197.0 2.0 +198.0 2.0 +199.0 4.0 +200.0 97.0 +201.0 59.0 +202.0 14.0 +203.0 51.0 +204.0 544.0 +205.0 125.0 +206.0 57.0 +207.0 9.0 +208.0 2.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +213.0 0.0 +215.0 2.0 +216.0 1.0 +217.0 57.0 +218.0 54.0 +219.0 18.0 +220.0 6.0 +221.0 1.0 +222.0 1.0 +223.0 1.0 +224.0 0.0 +229.0 0.0 +230.0 1.0 +231.0 283.0 +232.0 84.0 +233.0 37.0 +234.0 7.0 +235.0 3.0 +236.0 1.0 +237.0 2.0 +238.0 1.0 +239.0 2.0 +240.0 3.0 +241.0 2.0 +242.0 2.0 +243.0 2.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 210.0 +248.0 92.0 +249.0 36.0 +250.0 9.0 +251.0 2.0 +252.0 1.0 +253.0 0.0 +257.0 1.0 +258.0 3.0 +259.0 2.0 +260.0 3.0 +261.0 2.0 +262.0 3.0 +263.0 3.0 +264.0 3.0 +265.0 3.0 +266.0 2.0 +267.0 2.0 +268.0 3.0 +269.0 1.0 +270.0 0.0 +273.0 1.0 +274.0 1.0 +275.0 480.0 +276.0 124.0 +277.0 57.0 +278.0 8.0 +279.0 2.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +285.0 0.0 +289.0 0.0 +290.0 1.0 + +RETENTIONINDEX: 1395.2 +FORMULA: C10H23NO4Si2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A142001-101-xxx_NA_1395,2_PRED_VAR5_ALK_Alanine [+CO2] (2TMS) +NUM PEAKS: 29 +70.0 161.0 +72.0 90.0 +76.0 53.0 +86.0 72.0 +94.0 26.0 +100.0 240.0 +101.0 45.0 +102.0 54.0 +116.0 1000.0 +117.0 162.0 +118.0 45.0 +131.0 48.0 +133.0 84.0 +144.0 64.0 +145.0 16.0 +160.0 871.0 +161.0 102.0 +162.0 37.0 +174.0 64.0 +175.0 11.0 +190.0 226.0 +191.0 41.0 +192.0 18.0 +218.0 18.0 +233.0 23.0 +234.0 42.0 +262.0 170.0 +263.0 27.0 +264.0 14.0 + +RETENTIONINDEX: 1397.96 +INCHI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +INCHIKEY: RWQNBRDOKXIBIV-UHFFFAOYSA-N +FORMULA: C11H22N2O2Si2 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000462_A142006-101-xxx_NA_1397,96_TRUE_VAR5_ALK_Thymine (2TMS) +NUM PEAKS: 115 +70.0 39.0 +71.0 18.0 +72.0 61.0 +76.0 7.0 +80.0 4.0 +81.0 5.0 +82.0 8.0 +83.0 17.0 +84.0 52.0 +85.0 38.0 +86.0 49.0 +87.0 14.0 +88.0 4.0 +89.0 5.0 +91.0 4.0 +93.0 12.0 +94.0 3.0 +95.0 6.0 +96.0 8.0 +97.0 9.0 +98.0 18.0 +99.0 49.0 +100.0 156.0 +101.0 21.0 +102.0 13.0 +103.0 13.0 +105.0 16.0 +106.0 78.0 +107.0 12.0 +109.0 5.0 +110.0 20.0 +111.0 17.0 +113.0 717.0 +114.0 92.0 +115.0 48.0 +116.0 9.0 +117.0 34.0 +118.0 6.0 +120.0 214.0 +121.0 15.0 +123.0 9.0 +124.0 4.0 +125.0 7.0 +126.0 7.0 +127.0 29.0 +128.0 10.0 +129.0 8.0 +131.0 124.0 +132.0 22.0 +133.0 73.0 +134.0 10.0 +135.0 6.0 +138.0 4.0 +139.0 19.0 +140.0 183.0 +141.0 24.0 +142.0 14.0 +143.0 6.0 +144.0 9.0 +145.0 3.0 +150.0 7.0 +151.0 3.0 +152.0 3.0 +153.0 4.0 +154.0 17.0 +155.0 7.0 +156.0 6.0 +157.0 17.0 +158.0 50.0 +159.0 11.0 +160.0 6.0 +166.0 1.0 +167.0 4.0 +169.0 20.0 +170.0 10.0 +171.0 4.0 +172.0 5.0 +174.0 15.0 +175.0 3.0 +180.0 7.0 +181.0 17.0 +182.0 13.0 +183.0 18.0 +184.0 16.0 +185.0 64.0 +186.0 12.0 +187.0 7.0 +195.0 4.0 +196.0 8.0 +197.0 34.0 +198.0 13.0 +199.0 8.0 +200.0 3.0 +211.0 6.0 +212.0 13.0 +213.0 5.0 +214.0 3.0 +225.0 11.0 +226.0 4.0 +227.0 3.0 +228.0 2.0 +239.0 92.0 +240.0 26.0 +241.0 10.0 +253.0 5.0 +255.0 1000.0 +256.0 312.0 +257.0 147.0 +258.0 22.0 +259.0 4.0 +269.0 24.0 +270.0 434.0 +271.0 122.0 +272.0 49.0 +273.0 8.0 + +RETENTIONINDEX: 1421.75 +INCHI: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) +INCHIKEY: XJMMNTGIMDZPMU-UHFFFAOYSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000920_A142009-101-xxx_NA_1421,75_TRUE_VAR5_ALK_Pentanedioic acid, 3-methyl- (2TMS) +NUM PEAKS: 218 +70.0 205.0 +71.0 52.0 +72.0 436.0 +76.0 211.0 +77.0 149.0 +78.0 11.0 +80.0 2.0 +81.0 13.0 +82.0 56.0 +83.0 102.0 +84.0 22.0 +85.0 57.0 +86.0 13.0 +87.0 35.0 +88.0 106.0 +89.0 65.0 +90.0 11.0 +91.0 10.0 +92.0 3.0 +94.0 2.0 +95.0 64.0 +96.0 5.0 +97.0 27.0 +98.0 17.0 +99.0 363.0 +100.0 46.0 +101.0 245.0 +102.0 34.0 +103.0 47.0 +104.0 9.0 +105.0 21.0 +106.0 3.0 +107.0 3.0 +108.0 1.0 +109.0 17.0 +110.0 14.0 +111.0 140.0 +112.0 19.0 +113.0 64.0 +114.0 12.0 +115.0 68.0 +116.0 415.0 +117.0 646.0 +118.0 75.0 +119.0 48.0 +120.0 5.0 +121.0 3.0 +122.0 1.0 +123.0 4.0 +124.0 2.0 +125.0 10.0 +126.0 2.0 +127.0 21.0 +128.0 66.0 +129.0 76.0 +130.0 263.0 +131.0 120.0 +132.0 43.0 +133.0 254.0 +134.0 36.0 +135.0 24.0 +136.0 3.0 +137.0 1.0 +138.0 1.0 +139.0 2.0 +140.0 2.0 +141.0 126.0 +142.0 26.0 +143.0 397.0 +144.0 64.0 +145.0 26.0 +146.0 9.0 +150.0 66.0 +151.0 27.0 +152.0 4.0 +153.0 2.0 +154.0 2.0 +155.0 5.0 +156.0 12.0 +157.0 156.0 +158.0 25.0 +159.0 555.0 +160.0 67.0 +161.0 25.0 +162.0 37.0 +163.0 18.0 +164.0 5.0 +165.0 3.0 +166.0 1.0 +167.0 1.0 +168.0 1.0 +169.0 9.0 +170.0 2.0 +171.0 10.0 +172.0 1000.0 +173.0 266.0 +174.0 70.0 +175.0 18.0 +176.0 3.0 +177.0 2.0 +178.0 1.0 +179.0 1.0 +180.0 0.0 +181.0 0.0 +182.0 1.0 +183.0 4.0 +184.0 2.0 +185.0 129.0 +186.0 20.0 +187.0 9.0 +188.0 2.0 +189.0 82.0 +190.0 21.0 +191.0 26.0 +192.0 5.0 +193.0 3.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 2.0 +199.0 8.0 +200.0 217.0 +201.0 141.0 +202.0 29.0 +203.0 14.0 +204.0 326.0 +205.0 67.0 +206.0 31.0 +207.0 5.0 +208.0 2.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +212.0 1.0 +213.0 1.0 +214.0 1.0 +215.0 15.0 +216.0 4.0 +217.0 124.0 +218.0 28.0 +219.0 13.0 +220.0 3.0 +221.0 1.0 +222.0 1.0 +223.0 1.0 +224.0 1.0 +225.0 1.0 +226.0 1.0 +227.0 1.0 +228.0 1.0 +229.0 1.0 +230.0 1.0 +231.0 24.0 +232.0 6.0 +233.0 27.0 +234.0 7.0 +235.0 4.0 +236.0 1.0 +237.0 1.0 +238.0 1.0 +239.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 0.0 +245.0 1.0 +246.0 1.0 +247.0 248.0 +248.0 89.0 +249.0 36.0 +250.0 8.0 +251.0 2.0 +252.0 1.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 1.0 +258.0 2.0 +259.0 2.0 +260.0 2.0 +261.0 2.0 +262.0 2.0 +263.0 2.0 +264.0 2.0 +265.0 2.0 +266.0 2.0 +267.0 2.0 +268.0 1.0 +269.0 1.0 +270.0 0.0 +273.0 0.0 +274.0 2.0 +275.0 727.0 +276.0 181.0 +277.0 83.0 +278.0 14.0 +279.0 3.0 +280.0 1.0 +281.0 0.0 +282.0 0.0 +284.0 0.0 +290.0 3.0 +291.0 1.0 +292.0 0.0 +293.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +325.0 0.0 +338.0 0.0 +356.0 0.0 +358.0 0.0 +494.0 0.0 +582.0 0.0 + +RETENTIONINDEX: 1401.37 +INCHI: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) +INCHIKEY: JFCQEDHGNNZCLN-UHFFFAOYSA-N +FORMULA: C11H24O4Si2 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000102_A143001-101-xxx_NA_1401,37_PRED_VAR5_ALK_Glutaric acid (2TMS) +NUM PEAKS: 82 +70.0 80.0 +71.0 165.0 +72.0 424.0 +76.0 197.0 +77.0 175.0 +83.0 39.0 +85.0 247.0 +86.0 97.0 +87.0 43.0 +88.0 96.0 +89.0 100.0 +90.0 19.0 +91.0 7.0 +95.0 28.0 +97.0 620.0 +98.0 53.0 +99.0 96.0 +100.0 98.0 +101.0 206.0 +102.0 55.0 +103.0 109.0 +104.0 27.0 +105.0 26.0 +109.0 8.0 +111.0 21.0 +113.0 61.0 +114.0 21.0 +115.0 106.0 +116.0 533.0 +117.0 266.0 +118.0 46.0 +119.0 45.0 +123.0 70.0 +124.0 14.0 +127.0 69.0 +128.0 59.0 +129.0 848.0 +130.0 341.0 +131.0 161.0 +132.0 46.0 +133.0 300.0 +134.0 47.0 +135.0 31.0 +142.0 36.0 +143.0 82.0 +144.0 72.0 +145.0 87.0 +146.0 22.0 +150.0 83.0 +151.0 51.0 +158.0 1000.0 +159.0 259.0 +160.0 62.0 +161.0 13.0 +162.0 45.0 +163.0 26.0 +164.0 8.0 +171.0 41.0 +172.0 13.0 +173.0 9.0 +186.0 332.0 +187.0 155.0 +188.0 36.0 +189.0 110.0 +190.0 23.0 +191.0 24.0 +201.0 14.0 +203.0 282.0 +204.0 331.0 +205.0 97.0 +206.0 28.0 +217.0 32.0 +218.0 18.0 +219.0 19.0 +233.0 326.0 +234.0 90.0 +235.0 34.0 +236.0 11.0 +261.0 905.0 +262.0 193.0 +263.0 86.0 +264.0 12.0 + +RETENTIONINDEX: 1422.06 +INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +INCHIKEY: QWCKQJZIFLGMSD-UHFFFAOYSA-N +FORMULA: C13H33NO2Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000228_A143005-101-xxx_NA_1422,06_PRED_VAR5_ALK_Butyric acid, 2-amino-, DL- (3TMS) (Derivate not found) +NUM PEAKS: 88 +70.0 10.0 +71.0 3.0 +76.0 6.0 +77.0 16.0 +78.0 1.0 +79.0 2.0 +84.0 13.0 +85.0 15.0 +86.0 22.0 +87.0 10.0 +89.0 3.0 +95.0 2.0 +98.0 12.0 +99.0 15.0 +100.0 54.0 +101.0 12.0 +102.0 9.0 +103.0 18.0 +104.0 4.0 +105.0 4.0 +106.0 1.0 +112.0 29.0 +114.0 435.0 +115.0 99.0 +116.0 41.0 +117.0 26.0 +118.0 6.0 +119.0 13.0 +120.0 2.0 +128.0 177.0 +129.0 41.0 +130.0 98.0 +131.0 61.0 +132.0 9.0 +133.0 155.0 +134.0 21.0 +135.0 12.0 +142.0 5.0 +143.0 3.0 +144.0 5.0 +145.0 6.0 +150.0 4.0 +156.0 5.0 +158.0 21.0 +159.0 7.0 +160.0 8.0 +161.0 4.0 +170.0 5.0 +172.0 55.0 +173.0 11.0 +174.0 12.0 +175.0 10.0 +186.0 33.0 +187.0 11.0 +188.0 24.0 +189.0 16.0 +191.0 23.0 +192.0 5.0 +193.0 3.0 +202.0 1000.0 +203.0 214.0 +204.0 163.0 +205.0 56.0 +206.0 12.0 +207.0 5.0 +214.0 9.0 +216.0 22.0 +217.0 6.0 +218.0 4.0 +232.0 4.0 +246.0 22.0 +247.0 5.0 +248.0 4.0 +260.0 5.0 +276.0 243.0 +277.0 89.0 +278.0 42.0 +279.0 8.0 +280.0 2.0 +288.0 4.0 +290.0 10.0 +291.0 4.0 +292.0 2.0 +304.0 64.0 +305.0 18.0 +306.0 9.0 +307.0 2.0 +319.0 2.0 + +RETENTIONINDEX: 1436.91 +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +FORMULA: C10H21NO3Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000925_A143014-101-xxx_NA_1436,91_TRUE_VAR5_ALK_Maleamic acid (2TMS) MP +NUM PEAKS: 175 +70.0 242.0 +71.0 88.0 +72.0 417.0 +76.0 317.0 +77.0 248.0 +78.0 21.0 +79.0 30.0 +80.0 603.0 +81.0 48.0 +82.0 33.0 +83.0 447.0 +84.0 262.0 +85.0 168.0 +86.0 121.0 +87.0 68.0 +88.0 32.0 +89.0 47.0 +90.0 8.0 +91.0 14.0 +92.0 3.0 +93.0 9.0 +94.0 9.0 +95.0 8.0 +96.0 31.0 +97.0 38.0 +98.0 157.0 +99.0 111.0 +100.0 349.0 +101.0 104.0 +102.0 68.0 +103.0 67.0 +104.0 14.0 +105.0 28.0 +106.0 4.0 +107.0 5.0 +108.0 6.0 +109.0 5.0 +110.0 81.0 +111.0 47.0 +112.0 136.0 +113.0 120.0 +114.0 27.0 +115.0 146.0 +116.0 51.0 +117.0 109.0 +118.0 25.0 +119.0 38.0 +120.0 6.0 +121.0 4.0 +122.0 1.0 +123.0 3.0 +124.0 42.0 +125.0 22.0 +126.0 185.0 +127.0 129.0 +128.0 55.0 +129.0 161.0 +130.0 39.0 +131.0 117.0 +132.0 106.0 +133.0 343.0 +134.0 54.0 +135.0 31.0 +136.0 4.0 +137.0 2.0 +138.0 4.0 +139.0 4.0 +140.0 19.0 +141.0 201.0 +142.0 1000.0 +143.0 194.0 +144.0 67.0 +145.0 17.0 +146.0 34.0 +150.0 86.0 +151.0 33.0 +152.0 5.0 +153.0 4.0 +154.0 716.0 +155.0 95.0 +156.0 49.0 +157.0 34.0 +158.0 24.0 +159.0 12.0 +160.0 6.0 +161.0 3.0 +162.0 1.0 +163.0 1.0 +164.0 1.0 +167.0 1.0 +168.0 16.0 +169.0 517.0 +170.0 153.0 +171.0 50.0 +172.0 23.0 +173.0 15.0 +174.0 18.0 +175.0 6.0 +176.0 2.0 +177.0 0.0 +181.0 0.0 +182.0 5.0 +183.0 4.0 +184.0 9.0 +185.0 5.0 +186.0 7.0 +187.0 2.0 +188.0 2.0 +189.0 1.0 +190.0 1.0 +191.0 1.0 +192.0 1.0 +193.0 1.0 +194.0 1.0 +195.0 1.0 +196.0 2.0 +197.0 2.0 +198.0 9.0 +199.0 5.0 +200.0 14.0 +201.0 17.0 +202.0 6.0 +203.0 3.0 +204.0 1.0 +205.0 1.0 +206.0 1.0 +207.0 1.0 +208.0 1.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +212.0 2.0 +213.0 7.0 +214.0 69.0 +215.0 29.0 +216.0 28.0 +217.0 8.0 +218.0 3.0 +219.0 1.0 +220.0 0.0 +221.0 0.0 +226.0 0.0 +227.0 1.0 +228.0 507.0 +229.0 117.0 +230.0 50.0 +231.0 8.0 +232.0 2.0 +233.0 1.0 +234.0 2.0 +235.0 3.0 +236.0 3.0 +237.0 3.0 +238.0 2.0 +239.0 2.0 +240.0 3.0 +242.0 24.0 +243.0 9.0 +244.0 971.0 +245.0 208.0 +246.0 93.0 +247.0 13.0 +248.0 3.0 +249.0 0.0 +258.0 1.0 +259.0 51.0 +260.0 12.0 +261.0 5.0 +262.0 1.0 +263.0 0.0 +276.0 0.0 +277.0 0.0 +316.0 0.0 +534.0 0.0 +551.0 0.0 + +RETENTIONINDEX: 1423.86 +INCHI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +INCHIKEY: UCMIRNVEIXFBKS-UHFFFAOYSA-N +FORMULA: C12H31NO2Si3 +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000027_A144001-101-xxx_NA_1423,86_TRUE_VAR5_ALK_Alanine, beta- (3TMS) +NUM PEAKS: 101 +70.0 33.0 +71.0 21.0 +72.0 73.0 +76.0 17.0 +77.0 36.0 +83.0 5.0 +84.0 16.0 +85.0 25.0 +86.0 512.0 +87.0 55.0 +88.0 26.0 +89.0 7.0 +95.0 7.0 +98.0 5.0 +99.0 63.0 +100.0 349.0 +101.0 63.0 +102.0 46.0 +103.0 27.0 +104.0 7.0 +105.0 8.0 +112.0 3.0 +113.0 20.0 +114.0 23.0 +115.0 24.0 +116.0 53.0 +117.0 70.0 +118.0 14.0 +119.0 22.0 +120.0 3.0 +126.0 3.0 +128.0 4.0 +129.0 22.0 +130.0 161.0 +131.0 92.0 +132.0 35.0 +133.0 274.0 +134.0 51.0 +135.0 22.0 +136.0 7.0 +138.0 4.0 +140.0 2.0 +142.0 22.0 +143.0 19.0 +144.0 11.0 +145.0 6.0 +146.0 52.0 +150.0 7.0 +151.0 4.0 +157.0 2.0 +158.0 10.0 +159.0 4.0 +160.0 82.0 +161.0 12.0 +162.0 5.0 +163.0 5.0 +171.0 3.0 +172.0 25.0 +173.0 24.0 +174.0 1000.0 +175.0 190.0 +176.0 89.0 +177.0 11.0 +178.0 3.0 +187.0 4.0 +188.0 21.0 +189.0 9.0 +190.0 12.0 +191.0 5.0 +192.0 3.0 +200.0 4.0 +202.0 9.0 +203.0 2.0 +204.0 14.0 +205.0 6.0 +206.0 3.0 +207.0 3.0 +214.0 1.0 +216.0 7.0 +217.0 27.0 +218.0 8.0 +219.0 6.0 +232.0 50.0 +233.0 11.0 +234.0 6.0 +235.0 1.0 +248.0 776.0 +249.0 212.0 +250.0 111.0 +251.0 22.0 +252.0 5.0 +262.0 2.0 +288.0 12.0 +289.0 3.0 +290.0 202.0 +291.0 59.0 +292.0 30.0 +293.0 6.0 +304.0 24.0 +305.0 8.0 +306.0 5.0 + +RETENTIONINDEX: 1422.05 +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +FORMULA: C10H23NO4Si2 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000033_A144003-101-xxx_NA_1422,05_TRUE_VAR5_ALK_Aspartic acid (2TMS) +NUM PEAKS: 81 +70.0 126.0 +71.0 15.0 +72.0 86.0 +76.0 76.0 +77.0 48.0 +83.0 6.0 +84.0 10.0 +85.0 8.0 +86.0 23.0 +87.0 20.0 +88.0 15.0 +89.0 15.0 +91.0 10.0 +98.0 12.0 +99.0 16.0 +100.0 127.0 +101.0 29.0 +102.0 53.0 +103.0 30.0 +104.0 5.0 +105.0 4.0 +113.0 3.0 +114.0 4.0 +115.0 19.0 +116.0 416.0 +117.0 476.0 +118.0 66.0 +119.0 24.0 +120.0 2.0 +126.0 3.0 +128.0 34.0 +129.0 20.0 +130.0 573.0 +131.0 90.0 +132.0 35.0 +133.0 51.0 +134.0 8.0 +135.0 5.0 +142.0 3.0 +143.0 4.0 +144.0 82.0 +145.0 10.0 +146.0 52.0 +150.0 5.0 +151.0 2.0 +159.0 45.0 +160.0 1000.0 +161.0 126.0 +162.0 44.0 +163.0 4.0 +172.0 16.0 +173.0 4.0 +174.0 13.0 +175.0 4.0 +176.0 3.0 +187.0 9.0 +188.0 3.0 +190.0 6.0 +191.0 2.0 +202.0 39.0 +203.0 7.0 +204.0 4.0 +216.0 3.0 +217.0 3.0 +218.0 2.0 +220.0 32.0 +221.0 6.0 +222.0 3.0 +232.0 2.0 +234.0 66.0 +235.0 14.0 +236.0 6.0 +244.0 11.0 +245.0 93.0 +246.0 20.0 +247.0 9.0 +248.0 1.0 +262.0 21.0 +263.0 4.0 +264.0 2.0 +277.0 1.0 + +RETENTIONINDEX: 1431.57 +INCHI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 +INCHIKEY: SGMJBNSHAZVGMC-PWNYCUMCSA-N +FORMULA: C10H22O4Si2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000597_A144008-101-xxx_NA_1431,57_TRUE_VAR5_ALK_Erythronic acid-1,4-lactone (2TMS) +NUM PEAKS: 89 +72.0 107.0 +76.0 73.0 +77.0 65.0 +83.0 78.0 +85.0 49.0 +86.0 31.0 +87.0 80.0 +88.0 19.0 +89.0 74.0 +90.0 5.0 +91.0 4.0 +94.0 58.0 +95.0 5.0 +97.0 5.0 +98.0 3.0 +99.0 69.0 +100.0 16.0 +101.0 693.0 +102.0 264.0 +103.0 1000.0 +104.0 106.0 +105.0 63.0 +106.0 5.0 +107.0 4.0 +111.0 10.0 +113.0 25.0 +114.0 5.0 +115.0 101.0 +116.0 353.0 +117.0 116.0 +118.0 24.0 +119.0 38.0 +120.0 5.0 +121.0 4.0 +127.0 2.0 +128.0 5.0 +129.0 226.0 +130.0 160.0 +131.0 344.0 +132.0 90.0 +133.0 315.0 +134.0 40.0 +135.0 39.0 +136.0 3.0 +143.0 12.0 +144.0 2.0 +145.0 10.0 +146.0 3.0 +150.0 19.0 +151.0 6.0 +157.0 43.0 +158.0 4.0 +159.0 6.0 +160.0 45.0 +163.0 8.0 +173.0 5.0 +175.0 13.0 +176.0 3.0 +177.0 192.0 +178.0 32.0 +179.0 15.0 +180.0 2.0 +189.0 487.0 +190.0 96.0 +191.0 80.0 +192.0 13.0 +193.0 4.0 +203.0 35.0 +204.0 61.0 +205.0 22.0 +206.0 7.0 +207.0 31.0 +217.0 62.0 +218.0 19.0 +219.0 210.0 +220.0 52.0 +221.0 20.0 +222.0 3.0 +231.0 3.0 +233.0 48.0 +234.0 12.0 +235.0 5.0 +247.0 523.0 +248.0 93.0 +249.0 48.0 +250.0 6.0 +262.0 145.0 +263.0 26.0 +264.0 12.0 + +RETENTIONINDEX: 1455.34 +INCHI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +INCHIKEY: QCHPKSFMDHPSNR-UHFFFAOYSA-N +FORMULA: C13H33NO2Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000884_A145012-101-xxx_NA_1455,34_TRUE_VAR5_ALK_Isobutanoic acid, 3-amino- (3TMS) +NUM PEAKS: 283 +70.0 9.0 +71.0 9.0 +72.0 25.0 +76.0 8.0 +80.0 0.0 +81.0 0.0 +82.0 1.0 +83.0 3.0 +85.0 11.0 +86.0 466.0 +87.0 56.0 +88.0 23.0 +89.0 3.0 +90.0 0.0 +91.0 0.0 +92.0 0.0 +94.0 0.0 +95.0 4.0 +96.0 1.0 +97.0 1.0 +98.0 3.0 +99.0 15.0 +100.0 331.0 +101.0 45.0 +102.0 31.0 +103.0 14.0 +104.0 3.0 +105.0 5.0 +106.0 1.0 +107.0 0.0 +108.0 0.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 7.0 +113.0 18.0 +114.0 32.0 +115.0 20.0 +116.0 22.0 +117.0 46.0 +118.0 10.0 +119.0 20.0 +120.0 3.0 +121.0 2.0 +122.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 1.0 +126.0 2.0 +127.0 1.0 +128.0 8.0 +129.0 16.0 +130.0 166.0 +131.0 84.0 +132.0 31.0 +133.0 229.0 +134.0 37.0 +135.0 19.0 +136.0 3.0 +137.0 1.0 +138.0 1.0 +139.0 1.0 +140.0 2.0 +141.0 1.0 +142.0 18.0 +143.0 8.0 +144.0 11.0 +145.0 6.0 +146.0 26.0 +150.0 4.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +156.0 2.0 +157.0 1.0 +158.0 9.0 +159.0 4.0 +160.0 27.0 +161.0 6.0 +162.0 3.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 0.0 +168.0 0.0 +169.0 0.0 +170.0 0.0 +171.0 1.0 +172.0 10.0 +173.0 5.0 +174.0 1000.0 +175.0 248.0 +176.0 121.0 +177.0 17.0 +178.0 4.0 +179.0 1.0 +180.0 1.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 0.0 +186.0 6.0 +187.0 5.0 +188.0 8.0 +189.0 4.0 +190.0 5.0 +191.0 3.0 +192.0 1.0 +193.0 1.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 0.0 +198.0 1.0 +199.0 0.0 +200.0 1.0 +201.0 1.0 +202.0 3.0 +203.0 2.0 +204.0 9.0 +205.0 4.0 +206.0 2.0 +207.0 1.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 1.0 +215.0 1.0 +216.0 4.0 +217.0 1.0 +218.0 4.0 +219.0 3.0 +220.0 1.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 1.0 +229.0 1.0 +230.0 1.0 +231.0 0.0 +232.0 1.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 12.0 +247.0 4.0 +248.0 374.0 +249.0 116.0 +250.0 67.0 +251.0 14.0 +252.0 4.0 +253.0 1.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 2.0 +263.0 1.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 1.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 2.0 +282.0 1.0 +283.0 1.0 +284.0 0.0 +285.0 0.0 +286.0 1.0 +287.0 0.0 +288.0 5.0 +289.0 2.0 +290.0 1.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +301.0 0.0 +302.0 3.0 +303.0 1.0 +304.0 131.0 +305.0 43.0 +306.0 23.0 +307.0 5.0 +308.0 1.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +318.0 0.0 +319.0 1.0 +320.0 0.0 +321.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 1.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +337.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +360.0 0.0 +371.0 0.0 +373.0 0.0 +376.0 0.0 +381.0 0.0 +386.0 0.0 +390.0 0.0 +391.0 0.0 +399.0 0.0 +400.0 0.0 +406.0 0.0 +415.0 0.0 +417.0 0.0 +428.0 0.0 +481.0 0.0 +482.0 0.0 +484.0 0.0 +493.0 0.0 +497.0 0.0 +505.0 0.0 +506.0 0.0 +514.0 0.0 +516.0 0.0 +568.0 0.0 +569.0 0.0 +570.0 0.0 +576.0 0.0 +577.0 0.0 +580.0 0.0 +581.0 0.0 +590.0 0.0 +596.0 0.0 +598.0 0.0 + +RETENTIONINDEX: 1441.44 +INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +INCHIKEY: UKAUYVFTDYCKQA-VKHMYHEASA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000019_A146001-101-xxx_NA_1441,44_TRUE_VAR5_ALK_Homoserine (3TMS) +NUM PEAKS: 98 +70.0 22.0 +71.0 21.0 +72.0 50.0 +76.0 16.0 +77.0 19.0 +82.0 6.0 +83.0 10.0 +84.0 29.0 +85.0 18.0 +86.0 27.0 +87.0 21.0 +88.0 8.0 +89.0 9.0 +98.0 22.0 +99.0 15.0 +100.0 160.0 +101.0 48.0 +102.0 87.0 +103.0 483.0 +104.0 49.0 +105.0 25.0 +106.0 3.0 +110.0 3.0 +112.0 15.0 +113.0 8.0 +114.0 28.0 +115.0 21.0 +116.0 13.0 +117.0 37.0 +118.0 8.0 +119.0 16.0 +126.0 6.0 +127.0 5.0 +128.0 632.0 +129.0 93.0 +130.0 99.0 +131.0 92.0 +132.0 49.0 +133.0 108.0 +134.0 20.0 +135.0 11.0 +140.0 4.0 +142.0 9.0 +143.0 3.0 +144.0 12.0 +145.0 6.0 +146.0 30.0 +150.0 8.0 +151.0 4.0 +156.0 10.0 +157.0 4.0 +158.0 17.0 +159.0 7.0 +160.0 12.0 +161.0 5.0 +163.0 4.0 +172.0 14.0 +173.0 5.0 +174.0 41.0 +175.0 14.0 +176.0 10.0 +177.0 10.0 +178.0 3.0 +186.0 4.0 +188.0 12.0 +189.0 5.0 +190.0 4.0 +191.0 8.0 +193.0 2.0 +200.0 5.0 +202.0 61.0 +203.0 15.0 +204.0 10.0 +205.0 4.0 +214.0 4.0 +216.0 20.0 +217.0 12.0 +218.0 1000.0 +219.0 224.0 +220.0 95.0 +221.0 19.0 +222.0 5.0 +230.0 48.0 +231.0 12.0 +232.0 18.0 +233.0 5.0 +245.0 4.0 +246.0 3.0 +247.0 3.0 +290.0 3.0 +292.0 42.0 +293.0 14.0 +294.0 8.0 +320.0 18.0 +321.0 7.0 +322.0 3.0 +335.0 10.0 +336.0 3.0 + +RETENTIONINDEX: 1470.57 +INCHI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) +INCHIKEY: YQGDEPYYFWUPGO-UHFFFAOYSA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000664_A146007-101-xxx_NA_1470,57_TRUE_VAR5_ALK_Butanoic acid, 4-amino-3-hydroxy- (3TMS) +NUM PEAKS: 237 +70.0 9.0 +71.0 9.0 +72.0 33.0 +76.0 18.0 +77.0 13.0 +78.0 1.0 +79.0 1.0 +80.0 1.0 +81.0 0.0 +82.0 6.0 +83.0 6.0 +84.0 36.0 +85.0 9.0 +86.0 22.0 +87.0 12.0 +88.0 11.0 +89.0 6.0 +90.0 1.0 +91.0 1.0 +92.0 1.0 +93.0 0.0 +94.0 1.0 +95.0 0.0 +96.0 1.0 +97.0 2.0 +98.0 4.0 +99.0 5.0 +100.0 16.0 +101.0 34.0 +102.0 1000.0 +103.0 108.0 +104.0 40.0 +105.0 5.0 +106.0 1.0 +107.0 1.0 +108.0 1.0 +109.0 0.0 +110.0 2.0 +111.0 1.0 +112.0 7.0 +113.0 3.0 +114.0 7.0 +115.0 10.0 +116.0 35.0 +117.0 14.0 +118.0 4.0 +119.0 7.0 +120.0 1.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 0.0 +126.0 1.0 +127.0 1.0 +128.0 63.0 +129.0 13.0 +130.0 9.0 +131.0 22.0 +132.0 11.0 +133.0 56.0 +134.0 9.0 +135.0 6.0 +136.0 1.0 +137.0 0.0 +139.0 2.0 +140.0 16.0 +141.0 2.0 +142.0 2.0 +143.0 8.0 +144.0 3.0 +145.0 2.0 +146.0 3.0 +150.0 3.0 +151.0 2.0 +152.0 1.0 +153.0 0.0 +154.0 5.0 +155.0 2.0 +156.0 26.0 +157.0 5.0 +158.0 18.0 +159.0 4.0 +160.0 2.0 +161.0 1.0 +162.0 1.0 +163.0 1.0 +164.0 1.0 +165.0 0.0 +166.0 0.0 +169.0 0.0 +170.0 1.0 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+279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +284.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +298.0 0.0 +299.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 4.0 +306.0 24.0 +307.0 7.0 +308.0 3.0 +309.0 1.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 6.0 +321.0 2.0 +322.0 1.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +333.0 0.0 +334.0 0.0 +336.0 0.0 +342.0 0.0 +344.0 0.0 +346.0 0.0 +347.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +379.0 0.0 +380.0 0.0 +418.0 0.0 +524.0 0.0 +535.0 0.0 + +RETENTIONINDEX: 1461.16 +INCHI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 +INCHIKEY: BJBUEDPLEOHJGE-IMJSIDKUSA-N +FORMULA: C14H33NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000921_A146010-101-xxx_NA_1461,16_TRUE_VAR5_ALK_Proline, 3-hydroxy-, trans- (3TMS) +NUM PEAKS: 254 +70.0 18.0 +71.0 20.0 +72.0 48.0 +76.0 32.0 +77.0 27.0 +78.0 3.0 +79.0 6.0 +80.0 4.0 +81.0 3.0 +82.0 8.0 +83.0 16.0 +84.0 17.0 +85.0 27.0 +86.0 29.0 +87.0 20.0 +88.0 5.0 +89.0 6.0 +90.0 1.0 +91.0 1.0 +92.0 1.0 +93.0 2.0 +94.0 6.0 +95.0 4.0 +96.0 11.0 +97.0 7.0 +98.0 16.0 +99.0 21.0 +100.0 85.0 +101.0 34.0 +102.0 16.0 +103.0 28.0 +104.0 4.0 +105.0 9.0 +106.0 2.0 +107.0 1.0 +108.0 3.0 +109.0 1.0 +110.0 4.0 +111.0 5.0 +112.0 18.0 +113.0 21.0 +114.0 16.0 +115.0 45.0 +116.0 10.0 +117.0 33.0 +118.0 6.0 +119.0 20.0 +120.0 3.0 +121.0 2.0 +122.0 1.0 +123.0 1.0 +124.0 25.0 +125.0 4.0 +126.0 21.0 +127.0 5.0 +128.0 8.0 +129.0 16.0 +130.0 11.0 +131.0 58.0 +132.0 18.0 +133.0 154.0 +134.0 23.0 +135.0 14.0 +136.0 2.0 +137.0 1.0 +138.0 2.0 +139.0 4.0 +140.0 81.0 +141.0 36.0 +142.0 68.0 +143.0 26.0 +144.0 8.0 +145.0 4.0 +146.0 8.0 +150.0 6.0 +151.0 3.0 +152.0 4.0 +153.0 1.0 +154.0 4.0 +155.0 6.0 +156.0 16.0 +157.0 7.0 +158.0 25.0 +159.0 7.0 +160.0 5.0 +161.0 2.0 +162.0 1.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 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7.0 +260.0 2.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +292.0 0.0 +295.0 0.0 +297.0 0.0 +302.0 0.0 +303.0 1.0 +304.0 23.0 +305.0 7.0 +306.0 3.0 +307.0 1.0 +308.0 0.0 +309.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 6.0 +335.0 0.0 +344.0 0.0 +345.0 0.0 +346.0 0.0 +348.0 0.0 +354.0 0.0 +365.0 0.0 +367.0 0.0 +368.0 0.0 +383.0 0.0 +387.0 0.0 +388.0 0.0 +397.0 0.0 +417.0 0.0 +428.0 0.0 +437.0 0.0 +439.0 0.0 +442.0 0.0 +444.0 0.0 +446.0 0.0 +459.0 0.0 +461.0 0.0 +467.0 0.0 +474.0 0.0 +475.0 0.0 +479.0 0.0 +496.0 0.0 +497.0 0.0 +520.0 0.0 +522.0 0.0 +526.0 0.0 +533.0 0.0 +536.0 0.0 +538.0 0.0 +545.0 0.0 +551.0 0.0 +553.0 0.0 +554.0 0.0 +560.0 0.0 +564.0 0.0 +568.0 0.0 +569.0 0.0 +577.0 0.0 +579.0 0.0 +583.0 0.0 +586.0 0.0 +591.0 0.0 +593.0 0.0 +596.0 0.0 + +RETENTIONINDEX: 1461.92 +INCHI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) +INCHIKEY: NBZBKCUXIYYUSX-UHFFFAOYSA-N +FORMULA: C10H23NO4Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000931_A146011-101-xxx_NA_1461,92_TRUE_VAR5_ALK_Iminodiacetic acid (2TMS) +NUM PEAKS: 476 +70.0 144.0 +71.0 17.0 +72.0 128.0 +76.0 66.0 +77.0 63.0 +78.0 5.0 +79.0 8.0 +80.0 1.0 +81.0 0.0 +82.0 1.0 +83.0 1.0 +84.0 4.0 +85.0 5.0 +86.0 40.0 +87.0 29.0 +88.0 53.0 +89.0 28.0 +90.0 5.0 +91.0 6.0 +92.0 2.0 +93.0 4.0 +94.0 1.0 +95.0 1.0 +96.0 0.0 +97.0 0.0 +98.0 4.0 +99.0 3.0 +100.0 23.0 +101.0 49.0 +102.0 168.0 +103.0 342.0 +104.0 37.0 +105.0 17.0 +106.0 2.0 +107.0 1.0 +108.0 0.0 +109.0 0.0 +110.0 0.0 +112.0 0.0 +113.0 1.0 +114.0 8.0 +115.0 12.0 +116.0 87.0 +117.0 61.0 +118.0 9.0 +119.0 5.0 +120.0 1.0 +121.0 1.0 +122.0 0.0 +123.0 1.0 +124.0 1.0 +125.0 0.0 +126.0 0.0 +127.0 0.0 +128.0 16.0 +129.0 3.0 +130.0 28.0 +131.0 17.0 +132.0 384.0 +133.0 70.0 +134.0 21.0 +135.0 5.0 +136.0 1.0 +137.0 0.0 +138.0 0.0 +139.0 0.0 +140.0 1.0 +141.0 0.0 +142.0 2.0 +143.0 3.0 +144.0 777.0 +145.0 87.0 +146.0 45.0 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0.0 +452.0 0.0 +453.0 0.0 +454.0 0.0 +455.0 0.0 +456.0 0.0 +458.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 0.0 +465.0 0.0 +466.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +471.0 0.0 +472.0 0.0 +475.0 0.0 +476.0 0.0 +477.0 0.0 +478.0 0.0 +479.0 0.0 +480.0 0.0 +481.0 0.0 +482.0 0.0 +483.0 0.0 +485.0 0.0 +486.0 0.0 +487.0 0.0 +488.0 0.0 +489.0 0.0 +490.0 0.0 +492.0 0.0 +493.0 0.0 +494.0 0.0 +495.0 0.0 +496.0 0.0 +497.0 0.0 +499.0 0.0 +500.0 0.0 +501.0 0.0 +502.0 0.0 +503.0 0.0 +504.0 0.0 +505.0 0.0 +506.0 0.0 +507.0 0.0 +508.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +513.0 0.0 +514.0 0.0 +515.0 0.0 +516.0 0.0 +517.0 0.0 +518.0 0.0 +519.0 0.0 +520.0 0.0 +521.0 0.0 +522.0 0.0 +523.0 0.0 +524.0 0.0 +525.0 0.0 +526.0 0.0 +527.0 0.0 +528.0 0.0 +529.0 0.0 +530.0 0.0 +531.0 0.0 +532.0 0.0 +533.0 0.0 +534.0 0.0 +535.0 0.0 +536.0 0.0 +537.0 0.0 +538.0 0.0 +540.0 0.0 +542.0 0.0 +543.0 0.0 +544.0 0.0 +545.0 0.0 +546.0 0.0 +547.0 0.0 +548.0 0.0 +549.0 0.0 +551.0 0.0 +552.0 0.0 +553.0 0.0 +554.0 0.0 +556.0 0.0 +557.0 0.0 +558.0 0.0 +559.0 0.0 +560.0 0.0 +561.0 0.0 +564.0 0.0 +565.0 0.0 +566.0 0.0 +567.0 0.0 +569.0 0.0 +570.0 0.0 +571.0 0.0 +572.0 0.0 +573.0 0.0 +574.0 0.0 +576.0 0.0 +577.0 0.0 +578.0 0.0 +579.0 0.0 +580.0 0.0 +581.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 0.0 +587.0 0.0 +589.0 0.0 +590.0 0.0 +591.0 0.0 +592.0 0.0 +593.0 0.0 +594.0 0.0 +595.0 0.0 +596.0 0.0 +597.0 0.0 +599.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1455.33 +INCHI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) +INCHIKEY: BUZICZZQJDLXJN-UHFFFAOYSA-N +FORMULA: C13H33NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000266_A147009-101-xxx_NA_1455,33_PRED_VAR5_ALK_Homoserine, beta-, DL- (3TMS) +NUM PEAKS: 18 +100.0 379.0 +101.0 50.0 +116.0 141.0 +117.0 76.0 +131.0 33.0 +133.0 69.0 +163.0 32.0 +188.0 258.0 +189.0 54.0 +190.0 37.0 +204.0 192.0 +205.0 47.0 +206.0 22.0 +216.0 22.0 +232.0 1000.0 +233.0 201.0 +234.0 97.0 +278.0 46.0 + +RETENTIONINDEX: 1468.67 +INCHI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +INCHIKEY: SNDPXSYFESPGGJ-UHFFFAOYSA-N +FORMULA: C14H35NO2Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000516_A148009-101-xxx_NA_1468,67_PRED_VAR5_ALK_Norvaline, DL- (3TMS) +NUM PEAKS: 147 +70.0 12.0 +71.0 27.0 +76.0 8.0 +77.0 9.0 +78.0 1.0 +79.0 1.0 +80.0 1.0 +81.0 2.0 +82.0 6.0 +83.0 8.0 +84.0 14.0 +85.0 26.0 +86.0 26.0 +87.0 13.0 +88.0 5.0 +89.0 4.0 +90.0 1.0 +91.0 1.0 +93.0 1.0 +94.0 1.0 +95.0 2.0 +96.0 3.0 +97.0 4.0 +98.0 9.0 +99.0 30.0 +100.0 72.0 +101.0 25.0 +102.0 13.0 +103.0 23.0 +104.0 5.0 +105.0 5.0 +106.0 1.0 +107.0 1.0 +109.0 1.0 +110.0 3.0 +112.0 37.0 +113.0 14.0 +114.0 21.0 +115.0 21.0 +116.0 15.0 +117.0 31.0 +118.0 6.0 +119.0 15.0 +120.0 2.0 +121.0 1.0 +122.0 1.0 +124.0 2.0 +126.0 31.0 +128.0 277.0 +129.0 129.0 +130.0 101.0 +131.0 64.0 +132.0 24.0 +133.0 158.0 +134.0 23.0 +135.0 12.0 +136.0 2.0 +138.0 1.0 +140.0 4.0 +142.0 203.0 +143.0 35.0 +144.0 45.0 +145.0 14.0 +150.0 7.0 +151.0 3.0 +152.0 1.0 +154.0 2.0 +156.0 4.0 +157.0 4.0 +158.0 22.0 +159.0 6.0 +160.0 9.0 +161.0 5.0 +162.0 2.0 +163.0 1.0 +168.0 1.0 +170.0 6.0 +172.0 62.0 +173.0 14.0 +174.0 17.0 +175.0 14.0 +176.0 5.0 +177.0 3.0 +182.0 1.0 +184.0 5.0 +186.0 43.0 +187.0 11.0 +188.0 20.0 +189.0 8.0 +190.0 6.0 +191.0 30.0 +192.0 5.0 +193.0 3.0 +198.0 2.0 +200.0 49.0 +201.0 13.0 +202.0 36.0 +203.0 12.0 +204.0 16.0 +205.0 5.0 +206.0 3.0 +207.0 1.0 +216.0 1000.0 +218.0 223.0 +219.0 71.0 +220.0 14.0 +221.0 5.0 +222.0 1.0 +223.0 1.0 +226.0 1.0 +228.0 7.0 +230.0 25.0 +231.0 4.0 +232.0 5.0 +233.0 1.0 +234.0 1.0 +242.0 1.0 +244.0 3.0 +246.0 29.0 +247.0 7.0 +248.0 4.0 +249.0 1.0 +260.0 3.0 +261.0 1.0 +262.0 1.0 +274.0 4.0 +275.0 5.0 +276.0 2.0 +277.0 2.0 +288.0 5.0 +290.0 226.0 +291.0 125.0 +292.0 59.0 +293.0 11.0 +294.0 2.0 +295.0 1.0 +302.0 1.0 +304.0 4.0 +305.0 2.0 +306.0 1.0 +318.0 101.0 +319.0 29.0 +320.0 14.0 +321.0 3.0 +322.0 1.0 +333.0 2.0 +334.0 1.0 + +RETENTIONINDEX: 1478.99 +INCHI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) +INCHIKEY: BJEPYKJPYRNKOW-UHFFFAOYSA-N +FORMULA: C13H30O5Si3 +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000065_A149001-101-xxx_NA_1478,99_TRUE_VAR5_ALK_Malic acid (3TMS) +NUM PEAKS: 91 +70.0 25.0 +71.0 45.0 +72.0 185.0 +76.0 56.0 +77.0 60.0 +83.0 13.0 +84.0 81.0 +85.0 34.0 +86.0 8.0 +87.0 30.0 +89.0 20.0 +99.0 50.0 +101.0 528.0 +102.0 63.0 +103.0 78.0 +104.0 10.0 +105.0 29.0 +113.0 19.0 +115.0 73.0 +116.0 89.0 +117.0 344.0 +118.0 41.0 +119.0 70.0 +129.0 74.0 +130.0 10.0 +131.0 254.0 +132.0 47.0 +133.0 890.0 +134.0 120.0 +135.0 89.0 +136.0 11.0 +143.0 147.0 +144.0 24.0 +145.0 30.0 +150.0 45.0 +151.0 59.0 +157.0 12.0 +159.0 15.0 +161.0 14.0 +163.0 14.0 +171.0 197.0 +172.0 27.0 +173.0 33.0 +175.0 416.0 +176.0 71.0 +177.0 121.0 +178.0 19.0 +179.0 9.0 +185.0 15.0 +189.0 566.0 +190.0 452.0 +191.0 394.0 +192.0 85.0 +193.0 33.0 +203.0 53.0 +204.0 26.0 +205.0 27.0 +207.0 21.0 +217.0 221.0 +218.0 45.0 +219.0 27.0 +221.0 108.0 +222.0 25.0 +223.0 14.0 +231.0 10.0 +233.0 1000.0 +234.0 197.0 +235.0 89.0 +236.0 12.0 +245.0 642.0 +246.0 125.0 +247.0 78.0 +248.0 15.0 +260.0 23.0 +263.0 169.0 +264.0 48.0 +265.0 228.0 +266.0 56.0 +267.0 32.0 +291.0 12.0 +305.0 38.0 +306.0 68.0 +307.0 182.0 +308.0 71.0 +309.0 32.0 +319.0 68.0 +320.0 24.0 +321.0 12.0 +335.0 186.0 +336.0 53.0 +337.0 29.0 + +RETENTIONINDEX: 1504.91 +INCHI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 +INCHIKEY: KLDXJTOLSGUMSJ-JGWLITMVSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000940_A150006-101-xxx_NA_1504,91_TRUE_VAR5_ALK_Sorbitol, 1,4:3,6-dianhydro- (2TMS) +NUM PEAKS: 208 +70.0 53.0 +71.0 39.0 +72.0 49.0 +76.0 81.0 +77.0 71.0 +78.0 3.0 +79.0 2.0 +80.0 1.0 +81.0 43.0 +82.0 12.0 +83.0 19.0 +84.0 11.0 +85.0 54.0 +86.0 13.0 +87.0 43.0 +88.0 12.0 +89.0 139.0 +90.0 13.0 +91.0 35.0 +92.0 3.0 +93.0 3.0 +94.0 8.0 +95.0 4.0 +96.0 1.0 +97.0 9.0 +98.0 8.0 +99.0 50.0 +100.0 10.0 +101.0 850.0 +102.0 86.0 +103.0 134.0 +104.0 12.0 +105.0 36.0 +106.0 3.0 +107.0 3.0 +108.0 3.0 +109.0 4.0 +110.0 4.0 +111.0 37.0 +112.0 6.0 +113.0 22.0 +114.0 6.0 +115.0 102.0 +116.0 590.0 +117.0 1000.0 +118.0 118.0 +119.0 58.0 +120.0 4.0 +121.0 2.0 +122.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 6.0 +126.0 1.0 +127.0 22.0 +128.0 5.0 +129.0 290.0 +130.0 129.0 +131.0 85.0 +132.0 53.0 +133.0 121.0 +134.0 17.0 +135.0 14.0 +136.0 2.0 +137.0 1.0 +138.0 0.0 +139.0 4.0 +140.0 1.0 +141.0 11.0 +142.0 17.0 +143.0 305.0 +144.0 39.0 +145.0 21.0 +146.0 39.0 +150.0 4.0 +151.0 5.0 +152.0 1.0 +153.0 1.0 +154.0 1.0 +155.0 34.0 +156.0 11.0 +157.0 259.0 +158.0 58.0 +159.0 180.0 +160.0 23.0 +161.0 8.0 +162.0 1.0 +163.0 2.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 30.0 +168.0 4.0 +169.0 9.0 +170.0 9.0 +171.0 5.0 +172.0 2.0 +173.0 3.0 +174.0 4.0 +175.0 5.0 +176.0 1.0 +177.0 4.0 +178.0 1.0 +179.0 0.0 +180.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 10.0 +184.0 2.0 +185.0 41.0 +186.0 6.0 +187.0 3.0 +188.0 0.0 +189.0 52.0 +190.0 10.0 +191.0 13.0 +192.0 2.0 +193.0 1.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 1.0 +200.0 11.0 +201.0 3.0 +202.0 1.0 +203.0 5.0 +204.0 157.0 +205.0 33.0 +206.0 15.0 +207.0 3.0 +208.0 1.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 4.0 +216.0 1.0 +217.0 19.0 +218.0 10.0 +219.0 4.0 +220.0 1.0 +221.0 0.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 1.0 +228.0 0.0 +229.0 1.0 +230.0 2.0 +231.0 14.0 +232.0 3.0 +233.0 1.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 1.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +243.0 1.0 +244.0 1.0 +245.0 7.0 +246.0 22.0 +247.0 19.0 +248.0 5.0 +249.0 2.0 +250.0 0.0 +251.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 7.0 +258.0 2.0 +259.0 1.0 +260.0 0.0 +261.0 0.0 +262.0 5.0 +263.0 2.0 +264.0 1.0 +265.0 0.0 +268.0 0.0 +269.0 0.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 75.0 +276.0 17.0 +277.0 8.0 +278.0 1.0 +279.0 0.0 +280.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 34.0 +291.0 8.0 +292.0 3.0 +293.0 1.0 +294.0 0.0 + +RETENTIONINDEX: 1505.32 +INCHI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 +INCHIKEY: JJIHLJJYMXLCOY-BYPYZUCNSA-N +FORMULA: C11H25NO4Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000023_A151001-101-xxx_NA_1505,32_TRUE_VAR5_ALK_Serine, N-acetyl- (2TMS) +NUM PEAKS: 103 +72.0 83.0 +76.0 88.0 +77.0 114.0 +78.0 10.0 +80.0 3.0 +82.0 10.0 +84.0 234.0 +85.0 60.0 +86.0 48.0 +87.0 53.0 +88.0 103.0 +89.0 56.0 +90.0 9.0 +91.0 12.0 +94.0 3.0 +95.0 3.0 +98.0 20.0 +99.0 105.0 +100.0 325.0 +101.0 213.0 +102.0 82.0 +103.0 687.0 +104.0 67.0 +105.0 35.0 +106.0 3.0 +111.0 14.0 +112.0 64.0 +113.0 12.0 +114.0 39.0 +115.0 54.0 +116.0 1000.0 +117.0 178.0 +118.0 67.0 +119.0 27.0 +120.0 4.0 +128.0 25.0 +129.0 45.0 +130.0 80.0 +131.0 84.0 +132.0 407.0 +133.0 186.0 +134.0 40.0 +135.0 19.0 +136.0 3.0 +140.0 7.0 +142.0 67.0 +143.0 106.0 +144.0 376.0 +145.0 73.0 +146.0 62.0 +150.0 8.0 +151.0 4.0 +156.0 91.0 +157.0 39.0 +158.0 277.0 +159.0 57.0 +160.0 20.0 +161.0 4.0 +162.0 3.0 +163.0 6.0 +171.0 254.0 +172.0 40.0 +173.0 27.0 +174.0 363.0 +175.0 49.0 +176.0 15.0 +177.0 7.0 +184.0 54.0 +185.0 10.0 +186.0 583.0 +187.0 78.0 +188.0 29.0 +189.0 9.0 +190.0 6.0 +191.0 3.0 +200.0 4.0 +201.0 99.0 +202.0 16.0 +203.0 9.0 +204.0 14.0 +205.0 3.0 +206.0 5.0 +207.0 4.0 +216.0 3.0 +217.0 101.0 +218.0 42.0 +219.0 14.0 +220.0 4.0 +230.0 4.0 +231.0 4.0 +232.0 6.0 +234.0 3.0 +248.0 17.0 +249.0 5.0 +258.0 13.0 +259.0 4.0 +261.0 360.0 +262.0 85.0 +263.0 37.0 +264.0 5.0 +276.0 85.0 +277.0 17.0 +278.0 7.0 + +RETENTIONINDEX: 1501.28 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A151002-101-xxx_NA_1501,28_TRUE_VAR5_ALK_Asparagine [-H2O] (2TMS) +NUM PEAKS: 20 +72.0 143.0 +86.0 49.0 +100.0 1000.0 +101.0 101.0 +102.0 52.0 +115.0 833.0 +116.0 221.0 +117.0 46.0 +128.0 506.0 +129.0 63.0 +131.0 71.0 +142.0 42.0 +144.0 12.0 +158.0 64.0 +171.0 21.0 +201.0 49.0 +202.0 9.0 +243.0 339.0 +244.0 70.0 +245.0 29.0 + +RETENTIONINDEX: 1500.92 +INCHI: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) +INCHIKEY: WNLRTRBMVRJNCN-UHFFFAOYSA-N +FORMULA: C12H26O4Si2 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000471_A151006-101-xxx_NA_1500,92_TRUE_VAR5_ALK_Adipic acid (2TMS) +NUM PEAKS: 90 +71.0 26.0 +76.0 97.0 +77.0 85.0 +78.0 18.0 +81.0 20.0 +83.0 319.0 +85.0 22.0 +86.0 43.0 +87.0 13.0 +88.0 8.0 +89.0 19.0 +90.0 2.0 +91.0 10.0 +93.0 11.0 +97.0 10.0 +99.0 66.0 +100.0 7.0 +101.0 26.0 +102.0 10.0 +103.0 93.0 +105.0 7.0 +109.0 3.0 +111.0 1000.0 +112.0 63.0 +113.0 18.0 +115.0 25.0 +116.0 55.0 +117.0 206.0 +118.0 18.0 +119.0 14.0 +123.0 5.0 +125.0 3.0 +127.0 7.0 +129.0 202.0 +130.0 49.0 +131.0 50.0 +133.0 103.0 +134.0 14.0 +135.0 6.0 +139.0 9.0 +141.0 383.0 +142.0 51.0 +143.0 60.0 +145.0 12.0 +150.0 15.0 +151.0 8.0 +155.0 10.0 +156.0 10.0 +157.0 51.0 +158.0 20.0 +159.0 156.0 +160.0 16.0 +161.0 6.0 +162.0 1.0 +163.0 2.0 +172.0 239.0 +173.0 38.0 +174.0 17.0 +175.0 7.0 +183.0 8.0 +185.0 178.0 +186.0 23.0 +187.0 9.0 +189.0 39.0 +190.0 2.0 +191.0 29.0 +200.0 22.0 +201.0 15.0 +202.0 5.0 +203.0 8.0 +204.0 94.0 +205.0 93.0 +206.0 17.0 +215.0 16.0 +217.0 184.0 +218.0 43.0 +219.0 17.0 +220.0 2.0 +229.0 6.0 +231.0 22.0 +232.0 3.0 +233.0 5.0 +245.0 6.0 +247.0 14.0 +248.0 3.0 +275.0 144.0 +276.0 31.0 +277.0 18.0 +278.0 5.0 +293.0 22.0 + +RETENTIONINDEX: 1521.37 +INCHI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) +INCHIKEY: NBZBKCUXIYYUSX-UHFFFAOYSA-N +FORMULA: C13H31NO4Si3 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000931_A151020-101-xxx_NA_1521,37_TRUE_VAR5_ALK_Iminodiacetic acid (3TMS) +NUM PEAKS: 128 +70.0 289.0 +71.0 35.0 +72.0 176.0 +76.0 42.0 +77.0 43.0 +79.0 3.0 +82.0 1.0 +84.0 17.0 +85.0 13.0 +86.0 140.0 +87.0 20.0 +88.0 42.0 +89.0 30.0 +90.0 3.0 +93.0 3.0 +98.0 4.0 +99.0 9.0 +100.0 100.0 +101.0 55.0 +102.0 21.0 +103.0 55.0 +104.0 5.0 +105.0 9.0 +112.0 2.0 +113.0 4.0 +114.0 34.0 +115.0 41.0 +116.0 102.0 +117.0 126.0 +118.0 15.0 +119.0 22.0 +120.0 2.0 +121.0 2.0 +122.0 1.0 +126.0 1.0 +127.0 1.0 +128.0 8.0 +129.0 4.0 +130.0 41.0 +131.0 94.0 +132.0 36.0 +133.0 166.0 +134.0 22.0 +135.0 13.0 +136.0 1.0 +137.0 1.0 +139.0 1.0 +140.0 1.0 +141.0 1.0 +142.0 10.0 +143.0 6.0 +144.0 243.0 +145.0 30.0 +146.0 16.0 +150.0 8.0 +151.0 3.0 +153.0 1.0 +155.0 1.0 +156.0 71.0 +157.0 9.0 +158.0 7.0 +159.0 17.0 +160.0 35.0 +161.0 7.0 +162.0 4.0 +163.0 20.0 +164.0 3.0 +165.0 1.0 +172.0 3.0 +173.0 1.0 +174.0 19.0 +175.0 4.0 +177.0 17.0 +178.0 3.0 +187.0 2.0 +188.0 11.0 +189.0 10.0 +190.0 5.0 +191.0 6.0 +192.0 1.0 +194.0 0.0 +202.0 5.0 +203.0 2.0 +204.0 73.0 +205.0 13.0 +206.0 5.0 +207.0 1.0 +216.0 7.0 +217.0 2.0 +218.0 49.0 +219.0 8.0 +220.0 2.0 +221.0 11.0 +222.0 3.0 +230.0 6.0 +231.0 6.0 +232.0 1000.0 +233.0 212.0 +234.0 90.0 +235.0 11.0 +236.0 2.0 +237.0 0.0 +244.0 1.0 +246.0 1.0 +247.0 1.0 +249.0 1.0 +250.0 1.0 +258.0 1.0 +259.0 4.0 +260.0 3.0 +261.0 22.0 +262.0 2.0 +265.0 1.0 +277.0 0.0 +278.0 0.0 +290.0 1.0 +305.0 3.0 +306.0 65.0 +307.0 23.0 +308.0 10.0 +309.0 2.0 +325.0 0.0 +334.0 12.0 +335.0 4.0 +349.0 21.0 +350.0 6.0 +351.0 3.0 +353.0 0.0 + +RETENTIONINDEX: 1515.87 +INCHI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +INCHIKEY: FFEARJCKVFRZRR-UHFFFAOYSA-N +FORMULA: C11H27NO2SSi2 +COMMENT: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000018_A152001-101-xxx_NA_1515,87_TRUE_VAR5_ALK_Methionine (2TMS) +NUM PEAKS: 101 +70.0 18.0 +71.0 10.0 +72.0 32.0 +76.0 18.0 +77.0 24.0 +82.0 7.0 +83.0 12.0 +84.0 13.0 +85.0 14.0 +86.0 26.0 +87.0 15.0 +88.0 11.0 +89.0 6.0 +90.0 4.0 +91.0 11.0 +96.0 5.0 +97.0 5.0 +98.0 21.0 +99.0 7.0 +100.0 122.0 +101.0 26.0 +102.0 25.0 +103.0 36.0 +104.0 16.0 +105.0 44.0 +106.0 6.0 +107.0 6.0 +110.0 3.0 +112.0 13.0 +113.0 6.0 +114.0 56.0 +115.0 20.0 +116.0 13.0 +117.0 18.0 +118.0 6.0 +119.0 9.0 +120.0 2.0 +121.0 2.0 +126.0 5.0 +128.0 875.0 +129.0 117.0 +130.0 65.0 +131.0 38.0 +132.0 31.0 +133.0 43.0 +134.0 9.0 +135.0 4.0 +140.0 3.0 +141.0 2.0 +142.0 5.0 +143.0 2.0 +144.0 16.0 +145.0 4.0 +146.0 8.0 +150.0 4.0 +151.0 4.0 +152.0 2.0 +154.0 2.0 +156.0 4.0 +157.0 7.0 +158.0 7.0 +159.0 5.0 +160.0 38.0 +161.0 7.0 +162.0 4.0 +163.0 4.0 +172.0 5.0 +173.0 5.0 +174.0 13.0 +176.0 1000.0 +177.0 146.0 +178.0 90.0 +179.0 10.0 +180.0 3.0 +188.0 42.0 +189.0 7.0 +190.0 5.0 +202.0 66.0 +203.0 28.0 +204.0 10.0 +205.0 4.0 +216.0 2.0 +218.0 47.0 +219.0 97.0 +220.0 22.0 +221.0 12.0 +222.0 2.0 +230.0 8.0 +231.0 2.0 +232.0 24.0 +233.0 5.0 +234.0 3.0 +250.0 62.0 +251.0 14.0 +252.0 9.0 +263.0 8.0 +278.0 5.0 +293.0 72.0 +294.0 23.0 +295.0 12.0 +296.0 4.0 + +RETENTIONINDEX: 1510.94 +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +FORMULA: C13H31NO4Si3 +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000033_A152002-101-xxx_NA_1510,94_TRUE_VAR5_ALK_Aspartic acid (3TMS) +NUM PEAKS: 98 +70.0 82.0 +71.0 16.0 +72.0 66.0 +76.0 25.0 +77.0 29.0 +83.0 7.0 +84.0 37.0 +85.0 12.0 +86.0 23.0 +87.0 12.0 +88.0 8.0 +89.0 8.0 +91.0 3.0 +98.0 21.0 +99.0 45.0 +100.0 617.0 +101.0 72.0 +102.0 33.0 +103.0 34.0 +104.0 5.0 +105.0 7.0 +113.0 5.0 +114.0 11.0 +115.0 34.0 +116.0 20.0 +117.0 142.0 +118.0 17.0 +119.0 26.0 +126.0 3.0 +128.0 16.0 +129.0 11.0 +130.0 58.0 +131.0 52.0 +132.0 39.0 +133.0 115.0 +134.0 21.0 +135.0 12.0 +142.0 37.0 +143.0 16.0 +144.0 16.0 +145.0 6.0 +146.0 12.0 +150.0 8.0 +151.0 4.0 +157.0 3.0 +158.0 9.0 +159.0 6.0 +160.0 16.0 +161.0 9.0 +163.0 39.0 +164.0 7.0 +165.0 4.0 +171.0 5.0 +172.0 22.0 +173.0 8.0 +174.0 35.0 +175.0 8.0 +176.0 8.0 +177.0 9.0 +184.0 4.0 +188.0 112.0 +189.0 27.0 +190.0 16.0 +191.0 8.0 +200.0 4.0 +202.0 118.0 +203.0 22.0 +204.0 31.0 +205.0 10.0 +206.0 4.0 +207.0 3.0 +215.0 3.0 +216.0 47.0 +217.0 11.0 +218.0 194.0 +219.0 37.0 +220.0 15.0 +221.0 9.0 +230.0 6.0 +231.0 7.0 +232.0 1000.0 +233.0 208.0 +234.0 92.0 +235.0 15.0 +236.0 3.0 +244.0 11.0 +245.0 11.0 +246.0 6.0 +262.0 4.0 +292.0 17.0 +293.0 5.0 +294.0 3.0 +306.0 30.0 +307.0 9.0 +308.0 4.0 +334.0 13.0 +335.0 4.0 +349.0 8.0 + +RETENTIONINDEX: 1508.12 +INCHI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) +INCHIKEY: YGSDEFSMJLZEOE-UHFFFAOYSA-N +FORMULA: C13H22O3Si2 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000220_A152003-101-xxx_NA_1508,12_TRUE_VAR5_ALK_Salicylic acid (2TMS) +NUM PEAKS: 82 +76.0 37.0 +77.0 65.0 +78.0 13.0 +79.0 60.0 +85.0 51.0 +87.0 15.0 +89.0 53.0 +90.0 30.0 +91.0 273.0 +92.0 62.0 +93.0 18.0 +95.0 17.0 +97.0 12.0 +101.0 11.0 +103.0 43.0 +104.0 11.0 +105.0 53.0 +106.0 9.0 +107.0 12.0 +109.0 16.0 +111.0 32.0 +115.0 52.0 +116.0 8.0 +117.0 21.0 +118.0 10.0 +119.0 26.0 +120.0 30.0 +121.0 23.0 +123.0 12.0 +126.0 33.0 +129.0 36.0 +131.0 36.0 +133.0 129.0 +134.0 20.0 +135.0 355.0 +136.0 48.0 +137.0 32.0 +145.0 9.0 +150.0 39.0 +151.0 68.0 +152.0 11.0 +159.0 23.0 +160.0 4.0 +161.0 18.0 +163.0 17.0 +164.0 18.0 +165.0 10.0 +166.0 8.0 +175.0 49.0 +176.0 18.0 +177.0 32.0 +179.0 72.0 +180.0 22.0 +181.0 34.0 +182.0 7.0 +183.0 3.0 +191.0 9.0 +193.0 132.0 +194.0 44.0 +195.0 21.0 +196.0 5.0 +205.0 13.0 +207.0 10.0 +209.0 206.0 +210.0 41.0 +211.0 25.0 +212.0 5.0 +221.0 9.0 +223.0 3.0 +225.0 9.0 +233.0 42.0 +234.0 12.0 +235.0 6.0 +249.0 54.0 +250.0 15.0 +251.0 13.0 +252.0 99.0 +265.0 19.0 +267.0 1000.0 +268.0 249.0 +269.0 101.0 +270.0 14.0 + +RETENTIONINDEX: 1527.18 +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +FORMULA: C13H29NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000925_A152006-101-xxx_NA_1527,18_TRUE_VAR5_ALK_Maleamic acid (3TMS) +NUM PEAKS: 186 +70.0 231.0 +71.0 145.0 +72.0 580.0 +76.0 133.0 +77.0 99.0 +78.0 20.0 +79.0 39.0 +80.0 1000.0 +81.0 64.0 +82.0 22.0 +83.0 156.0 +84.0 182.0 +85.0 106.0 +86.0 79.0 +89.0 72.0 +90.0 7.0 +92.0 6.0 +93.0 16.0 +94.0 16.0 +95.0 12.0 +96.0 96.0 +97.0 49.0 +98.0 153.0 +99.0 111.0 +100.0 261.0 +101.0 72.0 +102.0 92.0 +103.0 175.0 +104.0 32.0 +105.0 95.0 +106.0 12.0 +107.0 8.0 +108.0 7.0 +109.0 6.0 +110.0 74.0 +111.0 52.0 +112.0 27.0 +113.0 60.0 +114.0 23.0 +115.0 154.0 +116.0 39.0 +117.0 172.0 +118.0 28.0 +119.0 83.0 +120.0 11.0 +121.0 8.0 +122.0 4.0 +123.0 3.0 +124.0 30.0 +125.0 34.0 +126.0 75.0 +127.0 91.0 +128.0 27.0 +129.0 27.0 +130.0 25.0 +131.0 711.0 +132.0 149.0 +133.0 781.0 +134.0 109.0 +135.0 82.0 +136.0 8.0 +137.0 7.0 +138.0 4.0 +139.0 7.0 +140.0 159.0 +141.0 84.0 +142.0 60.0 +143.0 44.0 +144.0 22.0 +145.0 20.0 +146.0 56.0 +150.0 108.0 +151.0 40.0 +152.0 27.0 +153.0 8.0 +154.0 594.0 +155.0 72.0 +156.0 53.0 +157.0 45.0 +158.0 105.0 +159.0 47.0 +160.0 22.0 +161.0 10.0 +162.0 3.0 +163.0 20.0 +165.0 1.0 +166.0 5.0 +167.0 2.0 +168.0 53.0 +169.0 54.0 +170.0 23.0 +171.0 28.0 +172.0 23.0 +173.0 240.0 +174.0 137.0 +175.0 47.0 +176.0 15.0 +177.0 4.0 +178.0 2.0 +179.0 1.0 +182.0 10.0 +183.0 6.0 +184.0 22.0 +185.0 30.0 +186.0 9.0 +187.0 7.0 +188.0 14.0 +189.0 23.0 +190.0 14.0 +191.0 12.0 +192.0 4.0 +193.0 2.0 +196.0 2.0 +197.0 7.0 +198.0 104.0 +199.0 37.0 +200.0 23.0 +201.0 111.0 +202.0 29.0 +203.0 14.0 +204.0 14.0 +205.0 14.0 +206.0 4.0 +210.0 1.0 +212.0 47.0 +213.0 68.0 +214.0 441.0 +215.0 187.0 +216.0 85.0 +217.0 53.0 +218.0 11.0 +219.0 6.0 +220.0 3.0 +225.0 0.0 +226.0 20.0 +227.0 8.0 +228.0 216.0 +229.0 48.0 +230.0 26.0 +231.0 6.0 +232.0 8.0 +233.0 2.0 +236.0 0.0 +240.0 25.0 +241.0 41.0 +242.0 706.0 +243.0 158.0 +244.0 68.0 +245.0 12.0 +246.0 11.0 +247.0 3.0 +248.0 3.0 +249.0 1.0 +256.0 1.0 +258.0 6.0 +259.0 3.0 +261.0 2.0 +272.0 3.0 +273.0 2.0 +275.0 3.0 +277.0 1.0 +286.0 2.0 +287.0 1.0 +288.0 42.0 +289.0 11.0 +290.0 4.0 +291.0 1.0 +301.0 16.0 +302.0 616.0 +303.0 326.0 +304.0 137.0 +305.0 40.0 +306.0 9.0 +307.0 1.0 +310.0 0.0 +314.0 1.0 +315.0 2.0 +316.0 160.0 +317.0 45.0 +318.0 22.0 +319.0 2.0 +322.0 1.0 +330.0 1.0 +331.0 20.0 +332.0 3.0 +333.0 3.0 + +RETENTIONINDEX: 1524.11 +INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) +INCHIKEY: PMMYEEVYMWASQN-UHFFFAOYSA-N +FORMULA: C14H33NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000034_A152008-101-xxx_NA_1524,11_TRUE_VAR5_ALK_Proline, 4-hydroxy-, cis- (3TMS) +NUM PEAKS: 187 +70.0 17.0 +71.0 20.0 +72.0 57.0 +76.0 21.0 +77.0 24.0 +78.0 1.0 +79.0 1.0 +80.0 4.0 +81.0 3.0 +82.0 5.0 +83.0 23.0 +84.0 18.0 +85.0 19.0 +86.0 24.0 +88.0 3.0 +89.0 10.0 +90.0 1.0 +91.0 1.0 +92.0 1.0 +93.0 2.0 +94.0 4.0 +95.0 4.0 +96.0 7.0 +97.0 8.0 +98.0 13.0 +99.0 18.0 +100.0 43.0 +101.0 48.0 +102.0 11.0 +103.0 21.0 +104.0 3.0 +105.0 8.0 +106.0 2.0 +107.0 1.0 +108.0 3.0 +109.0 1.0 +110.0 4.0 +111.0 8.0 +112.0 11.0 +113.0 15.0 +114.0 10.0 +115.0 19.0 +116.0 14.0 +117.0 21.0 +118.0 4.0 +119.0 15.0 +120.0 2.0 +121.0 1.0 +122.0 1.0 +123.0 0.0 +124.0 26.0 +125.0 4.0 +126.0 8.0 +127.0 2.0 +128.0 7.0 +129.0 13.0 +130.0 5.0 +131.0 37.0 +132.0 10.0 +133.0 98.0 +134.0 14.0 +135.0 9.0 +136.0 1.0 +137.0 1.0 +138.0 5.0 +139.0 12.0 +140.0 1000.0 +141.0 121.0 +142.0 92.0 +143.0 14.0 +144.0 4.0 +145.0 3.0 +146.0 2.0 +150.0 6.0 +151.0 3.0 +152.0 4.0 +153.0 1.0 +154.0 2.0 +155.0 2.0 +156.0 7.0 +157.0 3.0 +158.0 18.0 +159.0 4.0 +160.0 2.0 +161.0 1.0 +162.0 0.0 +163.0 0.0 +164.0 0.0 +165.0 0.0 +167.0 1.0 +168.0 1.0 +169.0 1.0 +170.0 2.0 +172.0 7.0 +173.0 2.0 +174.0 2.0 +175.0 6.0 +176.0 1.0 +177.0 6.0 +178.0 1.0 +179.0 1.0 +180.0 1.0 +181.0 1.0 +182.0 3.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 1.0 +187.0 5.0 +188.0 8.0 +189.0 4.0 +190.0 2.0 +191.0 2.0 +192.0 1.0 +193.0 2.0 +194.0 1.0 +195.0 1.0 +196.0 2.0 +197.0 1.0 +198.0 3.0 +199.0 1.0 +200.0 2.0 +201.0 1.0 +202.0 1.0 +203.0 1.0 +204.0 1.0 +205.0 1.0 +206.0 1.0 +207.0 1.0 +212.0 1.0 +213.0 0.0 +214.0 17.0 +215.0 3.0 +216.0 7.0 +217.0 2.0 +218.0 1.0 +219.0 0.0 +220.0 0.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 10.0 +229.0 3.0 +230.0 852.0 +231.0 191.0 +232.0 81.0 +233.0 12.0 +234.0 2.0 +235.0 0.0 +236.0 0.0 +238.0 0.0 +240.0 7.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 1.0 +245.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +257.0 0.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +274.0 0.0 +277.0 0.0 +278.0 0.0 +280.0 0.0 +292.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 28.0 +305.0 7.0 +306.0 3.0 +329.0 0.0 +331.0 0.0 +347.0 0.0 + +RETENTIONINDEX: 1517.3 +INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) +INCHIKEY: PMMYEEVYMWASQN-UHFFFAOYSA-N +FORMULA: C14H33NO3Si3 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000034_A153001-101-xxx_NA_1517,3_TRUE_VAR5_ALK_Proline, 4-hydroxy-, trans- (3TMS) +NUM PEAKS: 114 +70.0 28.0 +71.0 21.0 +72.0 66.0 +76.0 28.0 +77.0 42.0 +81.0 8.0 +82.0 6.0 +83.0 23.0 +84.0 30.0 +85.0 31.0 +86.0 32.0 +87.0 20.0 +88.0 7.0 +89.0 13.0 +93.0 8.0 +94.0 7.0 +95.0 5.0 +96.0 10.0 +97.0 15.0 +98.0 18.0 +99.0 23.0 +100.0 61.0 +101.0 66.0 +102.0 17.0 +103.0 25.0 +104.0 4.0 +105.0 10.0 +108.0 3.0 +110.0 8.0 +111.0 11.0 +112.0 16.0 +113.0 21.0 +114.0 15.0 +115.0 21.0 +116.0 23.0 +117.0 26.0 +118.0 5.0 +119.0 16.0 +121.0 4.0 +124.0 41.0 +125.0 8.0 +126.0 11.0 +127.0 10.0 +128.0 13.0 +129.0 42.0 +130.0 11.0 +131.0 53.0 +132.0 15.0 +133.0 106.0 +134.0 17.0 +135.0 10.0 +138.0 6.0 +139.0 16.0 +140.0 938.0 +141.0 149.0 +142.0 116.0 +143.0 21.0 +144.0 6.0 +145.0 5.0 +150.0 6.0 +152.0 5.0 +154.0 4.0 +156.0 13.0 +157.0 8.0 +158.0 24.0 +159.0 6.0 +160.0 3.0 +166.0 5.0 +168.0 4.0 +170.0 15.0 +171.0 4.0 +172.0 16.0 +173.0 5.0 +174.0 4.0 +175.0 11.0 +176.0 3.0 +177.0 5.0 +182.0 7.0 +183.0 5.0 +184.0 4.0 +186.0 4.0 +187.0 10.0 +188.0 33.0 +189.0 11.0 +190.0 4.0 +191.0 6.0 +192.0 4.0 +196.0 3.0 +198.0 4.0 +200.0 3.0 +202.0 5.0 +203.0 5.0 +214.0 35.0 +215.0 8.0 +216.0 13.0 +217.0 6.0 +218.0 6.0 +228.0 15.0 +229.0 6.0 +230.0 1000.0 +231.0 273.0 +232.0 136.0 +233.0 22.0 +234.0 6.0 +240.0 6.0 +244.0 5.0 +258.0 5.0 +259.0 3.0 +304.0 51.0 +305.0 22.0 +306.0 10.0 +332.0 37.0 +333.0 13.0 +334.0 7.0 + +RETENTIONINDEX: 1521.72 +INCHI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) +INCHIKEY: ODHCTXKNWHHXJC-UHFFFAOYSA-N +FORMULA: C11H23NO3Si2 +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000037_A153002-101-xxx_NA_1521,72_TRUE_VAR5_ALK_Pyroglutamic acid (2TMS) +NUM PEAKS: 59 +70.0 16.0 +71.0 10.0 +72.0 38.0 +76.0 9.0 +77.0 14.0 +80.0 4.0 +82.0 6.0 +83.0 7.0 +84.0 22.0 +85.0 16.0 +86.0 21.0 +87.0 8.0 +94.0 4.0 +98.0 6.0 +99.0 9.0 +100.0 17.0 +101.0 5.0 +102.0 5.0 +103.0 7.0 +105.0 3.0 +108.0 2.0 +110.0 5.0 +112.0 19.0 +113.0 7.0 +114.0 12.0 +115.0 8.0 +117.0 9.0 +119.0 3.0 +122.0 6.0 +126.0 3.0 +127.0 2.0 +128.0 2.0 +129.0 4.0 +131.0 17.0 +132.0 5.0 +133.0 31.0 +134.0 5.0 +135.0 3.0 +139.0 2.0 +140.0 23.0 +141.0 7.0 +142.0 7.0 +150.0 2.0 +154.0 8.0 +156.0 1000.0 +157.0 137.0 +158.0 47.0 +159.0 4.0 +174.0 3.0 +214.0 9.0 +215.0 2.0 +228.0 4.0 +230.0 72.0 +231.0 15.0 +232.0 13.0 +258.0 71.0 +259.0 15.0 +260.0 7.0 +273.0 3.0 + +RETENTIONINDEX: 1526.01 +INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +INCHIKEY: BTCSSZJGUNDROE-UHFFFAOYSA-N +FORMULA: C13H33NO2Si3 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000114_A153003-101-xxx_NA_1526,01_TRUE_VAR5_ALK_Butanoic acid, 4-amino- (3TMS) +NUM PEAKS: 85 +70.0 13.0 +71.0 10.0 +72.0 32.0 +76.0 15.0 +77.0 12.0 +83.0 16.0 +84.0 15.0 +85.0 18.0 +86.0 283.0 +87.0 33.0 +88.0 13.0 +89.0 8.0 +98.0 13.0 +99.0 20.0 +100.0 168.0 +101.0 30.0 +102.0 23.0 +103.0 12.0 +104.0 3.0 +105.0 5.0 +110.0 2.0 +112.0 14.0 +113.0 13.0 +114.0 28.0 +115.0 21.0 +116.0 25.0 +117.0 37.0 +118.0 8.0 +119.0 10.0 +127.0 3.0 +128.0 14.0 +129.0 15.0 +130.0 68.0 +131.0 57.0 +132.0 18.0 +133.0 83.0 +134.0 12.0 +135.0 8.0 +140.0 20.0 +142.0 74.0 +143.0 84.0 +144.0 27.0 +145.0 13.0 +146.0 24.0 +150.0 6.0 +151.0 2.0 +154.0 2.0 +156.0 40.0 +157.0 11.0 +158.0 16.0 +159.0 4.0 +160.0 4.0 +161.0 2.0 +170.0 4.0 +172.0 44.0 +173.0 10.0 +174.0 1000.0 +175.0 222.0 +176.0 100.0 +177.0 13.0 +186.0 4.0 +187.0 4.0 +188.0 3.0 +189.0 2.0 +198.0 2.0 +200.0 5.0 +204.0 4.0 +205.0 3.0 +214.0 21.0 +215.0 6.0 +216.0 93.0 +217.0 19.0 +218.0 9.0 +219.0 7.0 +220.0 3.0 +230.0 11.0 +231.0 3.0 +232.0 4.0 +246.0 53.0 +247.0 12.0 +248.0 5.0 +304.0 270.0 +305.0 80.0 +306.0 40.0 +307.0 8.0 + +RETENTIONINDEX: 1524.61 +INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +INCHIKEY: OPTASPLRGRRNAP-UHFFFAOYSA-N +FORMULA: C10H21N3OSi2 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000677_A153005-101-xxx_NA_1524,61_TRUE_VAR5_ALK_Cytosine (2TMS) +NUM PEAKS: 117 +70.0 164.0 +71.0 53.0 +72.0 187.0 +76.0 9.0 +78.0 20.0 +79.0 8.0 +81.0 11.0 +82.0 35.0 +83.0 18.0 +84.0 79.0 +85.0 40.0 +86.0 74.0 +87.0 11.0 +88.0 11.0 +89.0 7.0 +91.0 12.0 +92.0 3.0 +93.0 7.0 +94.0 13.0 +95.0 55.0 +96.0 21.0 +98.0 644.0 +99.0 100.0 +100.0 353.0 +101.0 69.0 +102.0 22.0 +103.0 14.0 +105.0 38.0 +109.0 16.0 +110.0 13.0 +111.0 14.0 +112.0 82.0 +113.0 150.0 +114.0 58.0 +115.0 21.0 +116.0 26.0 +117.0 28.0 +118.0 5.0 +119.0 3.0 +120.0 8.0 +123.0 22.0 +124.0 18.0 +125.0 167.0 +126.0 24.0 +127.0 20.0 +128.0 7.0 +130.0 107.0 +131.0 50.0 +132.0 26.0 +133.0 14.0 +134.0 4.0 +135.0 2.0 +136.0 6.0 +137.0 3.0 +138.0 10.0 +139.0 14.0 +140.0 16.0 +141.0 13.0 +142.0 7.0 +143.0 6.0 +144.0 3.0 +146.0 96.0 +150.0 37.0 +151.0 6.0 +152.0 21.0 +153.0 7.0 +154.0 7.0 +155.0 19.0 +157.0 18.0 +158.0 7.0 +159.0 2.0 +164.0 3.0 +166.0 11.0 +167.0 10.0 +168.0 68.0 +170.0 459.0 +171.0 89.0 +172.0 42.0 +173.0 8.0 +174.0 1.0 +180.0 4.0 +181.0 8.0 +182.0 58.0 +183.0 18.0 +184.0 16.0 +185.0 5.0 +186.0 2.0 +189.0 3.0 +194.0 3.0 +195.0 2.0 +197.0 36.0 +198.0 13.0 +199.0 6.0 +200.0 2.0 +208.0 3.0 +210.0 11.0 +211.0 6.0 +212.0 4.0 +213.0 12.0 +214.0 3.0 +215.0 3.0 +222.0 3.0 +224.0 32.0 +225.0 8.0 +226.0 4.0 +238.0 180.0 +240.0 916.0 +241.0 173.0 +242.0 68.0 +243.0 12.0 +244.0 3.0 +252.0 2.0 +254.0 1000.0 +255.0 407.0 +256.0 137.0 +257.0 32.0 +258.0 4.0 + +RETENTIONINDEX: 1525.61 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +INCHIKEY: DCXYFEDJOCDNAF-UHFFFAOYSA-N +FORMULA: C13H32N2O3Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A153010-101-xxx_NA_1525,61_PRED_VAR5_ALK_Asparagine (3TMS) +NUM PEAKS: 197 +70.0 196.0 +71.0 30.0 +72.0 221.0 +76.0 119.0 +77.0 68.0 +82.0 4.0 +83.0 9.0 +84.0 21.0 +85.0 4.0 +86.0 34.0 +87.0 17.0 +90.0 13.0 +95.0 9.0 +96.0 17.0 +98.0 21.0 +99.0 21.0 +100.0 221.0 +101.0 38.0 +102.0 38.0 +103.0 26.0 +105.0 4.0 +110.0 4.0 +111.0 4.0 +113.0 13.0 +114.0 43.0 +115.0 106.0 +116.0 230.0 +117.0 55.0 +118.0 43.0 +119.0 21.0 +122.0 4.0 +123.0 9.0 +125.0 17.0 +126.0 72.0 +127.0 34.0 +128.0 145.0 +129.0 43.0 +130.0 43.0 +131.0 183.0 +132.0 123.0 +133.0 149.0 +134.0 34.0 +135.0 9.0 +138.0 4.0 +140.0 4.0 +141.0 243.0 +142.0 162.0 +143.0 81.0 +144.0 281.0 +145.0 34.0 +150.0 30.0 +151.0 4.0 +153.0 13.0 +154.0 55.0 +155.0 4.0 +156.0 4.0 +157.0 9.0 +158.0 30.0 +159.0 51.0 +160.0 9.0 +163.0 26.0 +164.0 4.0 +167.0 4.0 +169.0 374.0 +170.0 60.0 +171.0 21.0 +172.0 17.0 +173.0 4.0 +174.0 85.0 +175.0 94.0 +176.0 26.0 +177.0 4.0 +185.0 34.0 +186.0 30.0 +187.0 9.0 +188.0 1000.0 +189.0 238.0 +190.0 600.0 +191.0 94.0 +192.0 47.0 +193.0 4.0 +198.0 4.0 +199.0 9.0 +200.0 4.0 +201.0 9.0 +202.0 77.0 +203.0 21.0 +204.0 17.0 +205.0 4.0 +206.0 149.0 +207.0 26.0 +208.0 13.0 +209.0 4.0 +211.0 4.0 +213.0 9.0 +214.0 21.0 +215.0 60.0 +216.0 51.0 +217.0 13.0 +218.0 187.0 +219.0 30.0 +220.0 17.0 +221.0 34.0 +222.0 9.0 +227.0 4.0 +228.0 4.0 +229.0 13.0 +230.0 13.0 +231.0 170.0 +232.0 574.0 +233.0 145.0 +234.0 60.0 +235.0 17.0 +237.0 9.0 +241.0 26.0 +242.0 166.0 +243.0 196.0 +244.0 47.0 +245.0 17.0 +246.0 9.0 +256.0 13.0 +257.0 17.0 +258.0 115.0 +259.0 179.0 +260.0 51.0 +261.0 9.0 +262.0 9.0 +265.0 4.0 +275.0 9.0 +277.0 47.0 +278.0 30.0 +280.0 9.0 +283.0 4.0 +287.0 4.0 +290.0 21.0 +291.0 13.0 +292.0 4.0 +296.0 4.0 +304.0 13.0 +305.0 217.0 +306.0 51.0 +307.0 30.0 +308.0 4.0 +313.0 4.0 +314.0 4.0 +316.0 17.0 +317.0 9.0 +318.0 4.0 +332.0 43.0 +333.0 106.0 +334.0 30.0 +335.0 13.0 +336.0 4.0 +345.0 4.0 +347.0 43.0 +348.0 145.0 +349.0 34.0 +350.0 13.0 +356.0 4.0 +358.0 4.0 +362.0 4.0 +369.0 4.0 +380.0 4.0 +384.0 4.0 +385.0 4.0 +387.0 4.0 +388.0 4.0 +389.0 4.0 +391.0 4.0 +393.0 4.0 +402.0 9.0 +406.0 4.0 +417.0 4.0 +420.0 4.0 +425.0 4.0 +430.0 4.0 +447.0 9.0 +452.0 4.0 +459.0 4.0 +461.0 4.0 +464.0 4.0 +467.0 4.0 +478.0 4.0 +482.0 4.0 +490.0 4.0 +491.0 4.0 +496.0 4.0 +503.0 4.0 +509.0 4.0 +518.0 9.0 +525.0 4.0 +531.0 4.0 +532.0 4.0 +535.0 4.0 +539.0 4.0 +544.0 4.0 +566.0 4.0 + +RETENTIONINDEX: 1528.56 +INCHI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 +INCHIKEY: JPIJQSOTBSSVTP-PWNYCUMCSA-N +FORMULA: C16H40O5Si4 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000454_A154001-101-xxx_NA_1528,56_TRUE_VAR5_ALK_Erythronic acid (4TMS) +NUM PEAKS: 61 +70.0 208.0 +71.0 103.0 +72.0 165.0 +76.0 52.0 +83.0 105.0 +85.0 87.0 +88.0 29.0 +89.0 125.0 +99.0 39.0 +101.0 92.0 +102.0 456.0 +103.0 614.0 +104.0 75.0 +105.0 45.0 +113.0 34.0 +115.0 69.0 +117.0 864.0 +118.0 84.0 +119.0 81.0 +129.0 187.0 +130.0 398.0 +131.0 236.0 +132.0 55.0 +133.0 442.0 +134.0 55.0 +135.0 39.0 +143.0 154.0 +144.0 29.0 +145.0 28.0 +150.0 29.0 +163.0 32.0 +177.0 99.0 +178.0 18.0 +189.0 113.0 +190.0 26.0 +191.0 37.0 +203.0 39.0 +204.0 81.0 +205.0 594.0 +206.0 113.0 +207.0 99.0 +217.0 483.0 +218.0 97.0 +219.0 58.0 +220.0 672.0 +221.0 262.0 +222.0 86.0 +223.0 21.0 +245.0 72.0 +246.0 20.0 +277.0 29.0 +291.0 93.0 +292.0 1000.0 +293.0 284.0 +294.0 136.0 +295.0 33.0 +319.0 67.0 +320.0 21.0 +321.0 15.0 +379.0 24.0 +409.0 28.0 + +RETENTIONINDEX: 1528.2 +INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +INCHIKEY: WHUUTDBJXJRKMK-VKHMYHEASA-N +FORMULA: C11H25NO4Si2 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000036_A154002-101-xxx_NA_1528,2_TRUE_VAR5_ALK_Glutamic acid (2TMS) +NUM PEAKS: 84 +70.0 8.0 +71.0 4.0 +72.0 42.0 +76.0 46.0 +77.0 31.0 +82.0 3.0 +83.0 17.0 +84.0 1000.0 +85.0 54.0 +86.0 11.0 +87.0 13.0 +88.0 10.0 +89.0 8.0 +90.0 2.0 +91.0 7.0 +93.0 4.0 +95.0 2.0 +98.0 4.0 +99.0 4.0 +100.0 7.0 +101.0 14.0 +102.0 9.0 +103.0 18.0 +104.0 2.0 +105.0 2.0 +112.0 8.0 +113.0 3.0 +114.0 6.0 +115.0 6.0 +116.0 26.0 +117.0 22.0 +118.0 4.0 +119.0 2.0 +124.0 1.0 +126.0 1.0 +128.0 6.0 +129.0 25.0 +130.0 33.0 +131.0 23.0 +132.0 5.0 +133.0 19.0 +134.0 4.0 +135.0 2.0 +140.0 35.0 +141.0 6.0 +142.0 9.0 +143.0 3.0 +144.0 11.0 +145.0 13.0 +146.0 20.0 +150.0 2.0 +154.0 1.0 +156.0 95.0 +157.0 19.0 +158.0 183.0 +159.0 27.0 +160.0 12.0 +161.0 1.0 +168.0 1.0 +172.0 3.0 +173.0 20.0 +174.0 435.0 +175.0 56.0 +176.0 18.0 +177.0 1.0 +185.0 2.0 +186.0 72.0 +187.0 9.0 +188.0 3.0 +201.0 16.0 +202.0 3.0 +214.0 2.0 +230.0 39.0 +231.0 8.0 +232.0 3.0 +246.0 2.0 +248.0 16.0 +249.0 3.0 +250.0 1.0 +258.0 7.0 +259.0 2.0 +276.0 40.0 +277.0 8.0 +278.0 3.0 + +RETENTIONINDEX: 1539.1 +INCHI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) +INCHIKEY: OXTNCQMOKLOUAM-UHFFFAOYSA-N +FORMULA: C12H25NO5Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000468_A154005-101-xxx_NA_1539,1_TRUE_VAR5_ALK_Glutaric acid, 3-oxo- (1MEOX) (2TMS) +NUM PEAKS: 137 +70.0 131.0 +71.0 32.0 +72.0 354.0 +76.0 109.0 +77.0 74.0 +78.0 8.0 +79.0 9.0 +80.0 40.0 +81.0 76.0 +82.0 147.0 +83.0 41.0 +84.0 124.0 +85.0 71.0 +86.0 254.0 +87.0 51.0 +88.0 99.0 +89.0 1000.0 +90.0 84.0 +91.0 59.0 +92.0 5.0 +93.0 14.0 +94.0 4.0 +95.0 5.0 +96.0 15.0 +97.0 24.0 +98.0 274.0 +99.0 94.0 +100.0 72.0 +101.0 160.0 +102.0 58.0 +103.0 78.0 +104.0 20.0 +105.0 16.0 +107.0 3.0 +108.0 8.0 +110.0 12.0 +111.0 19.0 +112.0 192.0 +113.0 236.0 +114.0 135.0 +115.0 49.0 +116.0 316.0 +117.0 159.0 +118.0 30.0 +119.0 22.0 +120.0 4.0 +124.0 8.0 +125.0 4.0 +126.0 37.0 +127.0 15.0 +128.0 95.0 +129.0 46.0 +130.0 20.0 +131.0 66.0 +132.0 16.0 +133.0 126.0 +134.0 14.0 +135.0 11.0 +139.0 513.0 +140.0 122.0 +141.0 14.0 +142.0 40.0 +143.0 35.0 +144.0 262.0 +145.0 32.0 +146.0 20.0 +150.0 14.0 +151.0 4.0 +154.0 14.0 +155.0 7.0 +156.0 26.0 +157.0 17.0 +158.0 10.0 +159.0 14.0 +160.0 4.0 +161.0 4.0 +162.0 10.0 +163.0 77.0 +164.0 13.0 +165.0 7.0 +170.0 27.0 +171.0 15.0 +172.0 58.0 +173.0 22.0 +174.0 11.0 +175.0 4.0 +176.0 13.0 +177.0 7.0 +182.0 7.0 +183.0 13.0 +184.0 4.0 +186.0 14.0 +187.0 9.0 +188.0 13.0 +189.0 23.0 +190.0 7.0 +191.0 3.0 +197.0 69.0 +198.0 17.0 +199.0 5.0 +200.0 10.0 +201.0 16.0 +202.0 17.0 +203.0 4.0 +204.0 17.0 +205.0 10.0 +206.0 3.0 +214.0 186.0 +215.0 24.0 +216.0 14.0 +217.0 4.0 +220.0 4.0 +221.0 14.0 +228.0 7.0 +229.0 646.0 +230.0 118.0 +231.0 33.0 +232.0 9.0 +244.0 58.0 +245.0 15.0 +246.0 7.0 +258.0 4.0 +260.0 10.0 +261.0 3.0 +272.0 16.0 +273.0 21.0 +274.0 9.0 +275.0 26.0 +276.0 9.0 +277.0 3.0 +304.0 151.0 +305.0 30.0 +306.0 12.0 +307.0 3.0 +319.0 21.0 +320.0 5.0 +321.0 2.0 + +RETENTIONINDEX: 1544.66 +INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +INCHIKEY: KPGXRSRHYNQIFN-UHFFFAOYSA-N +FORMULA: C12H25NO5Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000571_A154007-101-xxx_NA_1544,66_TRUE_VAR5_ALK_Glutaric acid, 2-oxo- (1MEOX) (2TMS) BP +NUM PEAKS: 305 +70.0 66.0 +71.0 34.0 +72.0 147.0 +76.0 153.0 +77.0 105.0 +78.0 6.0 +79.0 5.0 +80.0 22.0 +81.0 15.0 +82.0 123.0 +83.0 13.0 +84.0 166.0 +85.0 33.0 +86.0 31.0 +87.0 13.0 +88.0 13.0 +89.0 1000.0 +90.0 83.0 +91.0 54.0 +92.0 5.0 +93.0 10.0 +94.0 1.0 +95.0 2.0 +96.0 2.0 +97.0 3.0 +98.0 15.0 +99.0 14.0 +100.0 29.0 +101.0 21.0 +102.0 18.0 +103.0 42.0 +104.0 4.0 +105.0 11.0 +106.0 0.0 +107.0 1.0 +108.0 1.0 +109.0 6.0 +110.0 6.0 +111.0 7.0 +112.0 175.0 +113.0 16.0 +114.0 4.0 +115.0 32.0 +116.0 8.0 +117.0 25.0 +118.0 4.0 +119.0 28.0 +120.0 2.0 +121.0 1.0 +124.0 0.0 +125.0 9.0 +126.0 100.0 +127.0 20.0 +128.0 22.0 +129.0 43.0 +130.0 9.0 +131.0 23.0 +132.0 5.0 +133.0 67.0 +134.0 10.0 +135.0 7.0 +136.0 1.0 +137.0 0.0 +138.0 2.0 +139.0 1.0 +140.0 2.0 +141.0 0.0 +142.0 5.0 +143.0 8.0 +144.0 3.0 +145.0 5.0 +146.0 1.0 +150.0 6.0 +151.0 1.0 +152.0 1.0 +153.0 2.0 +154.0 59.0 +155.0 12.0 +156.0 269.0 +157.0 36.0 +158.0 16.0 +159.0 3.0 +160.0 1.0 +161.0 6.0 +162.0 1.0 +163.0 17.0 +164.0 2.0 +165.0 1.0 +168.0 0.0 +169.0 0.0 +170.0 126.0 +171.0 22.0 +172.0 23.0 +173.0 8.0 +174.0 3.0 +175.0 0.0 +176.0 0.0 +177.0 0.0 +181.0 0.0 +182.0 12.0 +183.0 6.0 +184.0 9.0 +185.0 1.0 +186.0 22.0 +187.0 3.0 +188.0 3.0 +189.0 0.0 +190.0 1.0 +191.0 0.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 1.0 +198.0 339.0 +199.0 53.0 +200.0 20.0 +201.0 23.0 +202.0 77.0 +203.0 12.0 +204.0 4.0 +205.0 1.0 +206.0 0.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 1.0 +215.0 0.0 +216.0 2.0 +217.0 1.0 +218.0 1.0 +219.0 1.0 +220.0 0.0 +227.0 0.0 +228.0 1.0 +229.0 55.0 +230.0 10.0 +231.0 3.0 +232.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +240.0 0.0 +242.0 0.0 +243.0 1.0 +244.0 29.0 +245.0 7.0 +246.0 3.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +254.0 0.0 +257.0 0.0 +258.0 0.0 +259.0 0.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +264.0 0.0 +266.0 0.0 +269.0 0.0 +271.0 0.0 +272.0 4.0 +273.0 1.0 +274.0 1.0 +275.0 0.0 +276.0 25.0 +277.0 9.0 +278.0 3.0 +279.0 0.0 +280.0 0.0 +282.0 0.0 +283.0 0.0 +287.0 0.0 +288.0 60.0 +289.0 17.0 +290.0 6.0 +291.0 0.0 +292.0 0.0 +293.0 1.0 +297.0 0.0 +299.0 0.0 +304.0 40.0 +305.0 9.0 +306.0 4.0 +307.0 0.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +315.0 0.0 +316.0 0.0 +319.0 3.0 +320.0 0.0 +321.0 1.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +329.0 0.0 +333.0 0.0 +335.0 0.0 +336.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +345.0 0.0 +348.0 0.0 +352.0 0.0 +355.0 0.0 +358.0 0.0 +360.0 0.0 +362.0 0.0 +367.0 0.0 +368.0 0.0 +370.0 0.0 +373.0 0.0 +374.0 0.0 +377.0 0.0 +384.0 0.0 +386.0 0.0 +387.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +401.0 0.0 +403.0 0.0 +405.0 0.0 +406.0 0.0 +408.0 0.0 +409.0 0.0 +411.0 0.0 +418.0 0.0 +420.0 0.0 +422.0 0.0 +427.0 0.0 +431.0 0.0 +447.0 0.0 +450.0 0.0 +454.0 0.0 +456.0 0.0 +457.0 0.0 +458.0 0.0 +464.0 1.0 +467.0 0.0 +468.0 0.0 +470.0 0.0 +473.0 0.0 +475.0 0.0 +480.0 0.0 +481.0 0.0 +482.0 0.0 +484.0 0.0 +491.0 0.0 +492.0 0.0 +498.0 0.0 +499.0 0.0 +500.0 0.0 +503.0 0.0 +506.0 0.0 +508.0 0.0 +512.0 0.0 +515.0 0.0 +516.0 0.0 +517.0 0.0 +518.0 0.0 +521.0 0.0 +531.0 0.0 +532.0 0.0 +537.0 0.0 +539.0 0.0 +541.0 0.0 +544.0 0.0 +545.0 0.0 +553.0 0.0 +555.0 0.0 +556.0 0.0 +557.0 0.0 +558.0 0.0 +559.0 0.0 +561.0 0.0 +563.0 0.0 +564.0 0.0 +567.0 0.0 +569.0 0.0 +571.0 0.0 +572.0 0.0 +573.0 0.0 +578.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +590.0 0.0 +591.0 0.0 +594.0 0.0 +596.0 0.0 +597.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1553.67 +INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +INCHIKEY: DDRJAANPRJIHGJ-UHFFFAOYSA-N +FORMULA: C13H31N3OSi3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000523_A155007-101-xxx_NA_1553,67_TRUE_VAR5_ALK_Creatinine (3TMS) +NUM PEAKS: 261 +70.0 8.0 +71.0 8.0 +72.0 24.0 +76.0 2.0 +81.0 0.0 +82.0 1.0 +83.0 3.0 +84.0 8.0 +85.0 9.0 +86.0 12.0 +87.0 8.0 +88.0 3.0 +89.0 1.0 +90.0 0.0 +92.0 0.0 +95.0 0.0 +96.0 0.0 +97.0 1.0 +98.0 6.0 +99.0 36.0 +100.0 306.0 +101.0 38.0 +102.0 16.0 +103.0 4.0 +104.0 1.0 +105.0 2.0 +106.0 1.0 +107.0 1.0 +108.0 1.0 +109.0 1.0 +110.0 1.0 +111.0 5.0 +112.0 6.0 +113.0 14.0 +114.0 71.0 +115.0 1000.0 +116.0 132.0 +117.0 57.0 +118.0 6.0 +119.0 3.0 +120.0 1.0 +121.0 1.0 +122.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 3.0 +126.0 9.0 +127.0 5.0 +128.0 25.0 +129.0 9.0 +130.0 35.0 +131.0 35.0 +132.0 11.0 +133.0 10.0 +134.0 2.0 +135.0 1.0 +136.0 1.0 +137.0 0.0 +138.0 1.0 +139.0 3.0 +140.0 3.0 +141.0 12.0 +142.0 22.0 +143.0 535.0 +144.0 76.0 +145.0 27.0 +146.0 7.0 +150.0 1.0 +151.0 1.0 +152.0 2.0 +153.0 1.0 +154.0 1.0 +155.0 12.0 +156.0 6.0 +157.0 21.0 +158.0 22.0 +159.0 6.0 +160.0 3.0 +161.0 1.0 +162.0 1.0 +163.0 0.0 +164.0 0.0 +165.0 0.0 +166.0 1.0 +167.0 1.0 +168.0 2.0 +169.0 2.0 +170.0 5.0 +171.0 208.0 +172.0 48.0 +173.0 22.0 +174.0 5.0 +175.0 1.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 2.0 +183.0 3.0 +184.0 3.0 +185.0 5.0 +186.0 5.0 +187.0 46.0 +188.0 20.0 +189.0 6.0 +190.0 3.0 +191.0 1.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 2.0 +199.0 10.0 +200.0 6.0 +201.0 13.0 +202.0 4.0 +203.0 2.0 +204.0 6.0 +205.0 2.0 +206.0 1.0 +207.0 0.0 +208.0 0.0 +209.0 0.0 +210.0 1.0 +211.0 1.0 +212.0 1.0 +213.0 5.0 +214.0 4.0 +215.0 23.0 +216.0 10.0 +217.0 3.0 +218.0 1.0 +219.0 1.0 +220.0 1.0 +221.0 0.0 +222.0 0.0 +223.0 0.0 +224.0 2.0 +225.0 1.0 +226.0 12.0 +227.0 4.0 +228.0 3.0 +229.0 3.0 +230.0 1.0 +231.0 1.0 +232.0 1.0 +233.0 1.0 +234.0 0.0 +235.0 1.0 +236.0 0.0 +237.0 0.0 +238.0 1.0 +239.0 1.0 +240.0 6.0 +241.0 27.0 +242.0 7.0 +243.0 4.0 +244.0 1.0 +245.0 8.0 +246.0 2.0 +247.0 1.0 +248.0 1.0 +249.0 0.0 +250.0 1.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 2.0 +255.0 2.0 +256.0 10.0 +257.0 4.0 +258.0 2.0 +259.0 2.0 +260.0 1.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 1.0 +269.0 0.0 +270.0 1.0 +271.0 1.0 +272.0 1.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 1.0 +285.0 1.0 +286.0 1.0 +287.0 1.0 +288.0 1.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 1.0 +299.0 1.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +309.0 0.0 +310.0 0.0 +312.0 1.0 +313.0 2.0 +314.0 92.0 +315.0 29.0 +316.0 14.0 +317.0 3.0 +318.0 1.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 5.0 +329.0 183.0 +330.0 59.0 +331.0 29.0 +332.0 6.0 +333.0 1.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 0.0 +340.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +402.0 0.0 +579.0 0.0 + +RETENTIONINDEX: 1461.34 +INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) +INCHIKEY: LRQKBLKVPFOOQJ-UHFFFAOYSA-N +FORMULA: C15H37NO2Si3 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000119_A155008-101-xxx_NA_1461,34_TRUE_VAR5_ALK_Norleucine (3TMS) +NUM PEAKS: 93 +70.0 6.0 +71.0 6.0 +76.0 8.0 +84.0 6.0 +85.0 9.0 +86.0 9.0 +87.0 5.0 +98.0 4.0 +99.0 6.0 +100.0 25.0 +101.0 10.0 +102.0 4.0 +103.0 8.0 +105.0 3.0 +112.0 12.0 +113.0 8.0 +114.0 7.0 +115.0 12.0 +116.0 4.0 +117.0 11.0 +118.0 2.0 +119.0 6.0 +126.0 6.0 +128.0 3.0 +129.0 7.0 +130.0 16.0 +131.0 22.0 +132.0 6.0 +133.0 58.0 +134.0 8.0 +135.0 5.0 +140.0 17.0 +142.0 171.0 +143.0 25.0 +144.0 9.0 +145.0 2.0 +146.0 3.0 +150.0 2.0 +156.0 44.0 +157.0 7.0 +158.0 19.0 +159.0 4.0 +160.0 2.0 +161.0 1.0 +170.0 3.0 +172.0 13.0 +173.0 3.0 +174.0 4.0 +175.0 5.0 +184.0 1.0 +186.0 8.0 +187.0 2.0 +188.0 6.0 +189.0 2.0 +191.0 6.0 +192.0 1.0 +200.0 10.0 +201.0 2.0 +202.0 5.0 +203.0 1.0 +204.0 2.0 +214.0 5.0 +216.0 7.0 +217.0 2.0 +228.0 6.0 +230.0 1000.0 +231.0 238.0 +232.0 98.0 +233.0 22.0 +234.0 4.0 +235.0 1.0 +242.0 1.0 +244.0 4.0 +246.0 8.0 +247.0 2.0 +248.0 1.0 +260.0 1.0 +274.0 1.0 +275.0 1.0 +288.0 2.0 +290.0 5.0 +291.0 2.0 +292.0 1.0 +304.0 125.0 +305.0 36.0 +306.0 17.0 +307.0 3.0 +308.0 1.0 +318.0 1.0 +332.0 28.0 +333.0 8.0 +334.0 4.0 +335.0 1.0 + +RETENTIONINDEX: 1545.35 +INCHI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9) +INCHIKEY: JPIJQSOTBSSVTP-UHFFFAOYSA-N +FORMULA: C16H40O5Si4 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000078_A156001-101-xxx_NA_1545,35_TRUE_VAR5_ALK_Threonic acid (4TMS) +NUM PEAKS: 68 +72.0 163.0 +76.0 40.0 +83.0 140.0 +85.0 43.0 +87.0 48.0 +88.0 34.0 +89.0 132.0 +99.0 31.0 +101.0 107.0 +102.0 499.0 +103.0 745.0 +104.0 88.0 +105.0 55.0 +113.0 34.0 +115.0 70.0 +116.0 45.0 +117.0 934.0 +118.0 89.0 +119.0 85.0 +129.0 221.0 +130.0 408.0 +131.0 248.0 +132.0 60.0 +133.0 435.0 +134.0 61.0 +135.0 41.0 +143.0 124.0 +145.0 33.0 +150.0 31.0 +157.0 35.0 +159.0 26.0 +161.0 19.0 +163.0 35.0 +175.0 39.0 +177.0 97.0 +178.0 16.0 +189.0 143.0 +190.0 37.0 +191.0 56.0 +203.0 43.0 +204.0 81.0 +205.0 598.0 +206.0 119.0 +207.0 80.0 +217.0 540.0 +218.0 122.0 +219.0 71.0 +220.0 691.0 +221.0 252.0 +222.0 87.0 +223.0 24.0 +245.0 104.0 +246.0 24.0 +247.0 20.0 +277.0 37.0 +278.0 11.0 +291.0 91.0 +292.0 1000.0 +293.0 284.0 +294.0 141.0 +295.0 30.0 +305.0 19.0 +307.0 14.0 +319.0 100.0 +320.0 31.0 +321.0 25.0 +379.0 20.0 +409.0 32.0 + +RETENTIONINDEX: 1550.82 +INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +INCHIKEY: XUJNEKJLAYXESH-UHFFFAOYSA-N +FORMULA: C12H31NO2SSi3 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000020_A156002-101-xxx_NA_1550,82_PRED_VAR5_ALK_Cysteine (3TMS) +NUM PEAKS: 85 +72.0 92.0 +82.0 13.0 +83.0 9.0 +84.0 34.0 +85.0 26.0 +86.0 52.0 +89.0 18.0 +90.0 20.0 +91.0 63.0 +98.0 21.0 +99.0 14.0 +100.0 683.0 +101.0 95.0 +102.0 50.0 +103.0 56.0 +104.0 11.0 +105.0 31.0 +106.0 12.0 +107.0 3.0 +112.0 13.0 +113.0 8.0 +114.0 41.0 +115.0 105.0 +116.0 178.0 +117.0 69.0 +119.0 34.0 +120.0 61.0 +121.0 10.0 +126.0 2.0 +128.0 8.0 +129.0 22.0 +130.0 64.0 +131.0 81.0 +132.0 246.0 +133.0 117.0 +134.0 34.0 +135.0 13.0 +142.0 5.0 +144.0 14.0 +146.0 61.0 +150.0 10.0 +151.0 4.0 +155.0 103.0 +156.0 44.0 +157.0 16.0 +158.0 16.0 +159.0 12.0 +160.0 13.0 +161.0 8.0 +163.0 31.0 +164.0 6.0 +165.0 4.0 +172.0 20.0 +173.0 6.0 +174.0 58.0 +175.0 10.0 +177.0 2.0 +188.0 16.0 +190.0 11.0 +191.0 7.0 +202.0 5.0 +203.0 19.0 +204.0 51.0 +205.0 31.0 +206.0 13.0 +216.0 12.0 +218.0 860.0 +219.0 170.0 +220.0 1000.0 +221.0 222.0 +222.0 148.0 +223.0 25.0 +224.0 8.0 +227.0 4.0 +232.0 34.0 +233.0 8.0 +234.0 6.0 +246.0 15.0 +247.0 6.0 +294.0 47.0 +295.0 14.0 +296.0 10.0 +299.0 8.0 +322.0 13.0 +323.0 4.0 + +RETENTIONINDEX: 1562.62 +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +FORMULA: C10H21NO3Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000925_A156009-101-xxx_NA_1562,62_TRUE_VAR5_ALK_Maleamic acid (2TMS) BP +NUM PEAKS: 257 +70.0 76.0 +71.0 28.0 +72.0 121.0 +76.0 203.0 +77.0 125.0 +78.0 9.0 +79.0 8.0 +80.0 124.0 +81.0 14.0 +82.0 13.0 +83.0 179.0 +84.0 90.0 +85.0 50.0 +86.0 42.0 +87.0 19.0 +88.0 8.0 +89.0 18.0 +90.0 2.0 +91.0 5.0 +92.0 1.0 +93.0 4.0 +94.0 3.0 +95.0 3.0 +96.0 9.0 +97.0 10.0 +98.0 36.0 +99.0 38.0 +100.0 108.0 +101.0 31.0 +102.0 20.0 +103.0 18.0 +104.0 4.0 +105.0 7.0 +106.0 1.0 +107.0 2.0 +108.0 2.0 +109.0 2.0 +110.0 17.0 +111.0 10.0 +112.0 52.0 +113.0 28.0 +114.0 8.0 +115.0 51.0 +116.0 16.0 +117.0 32.0 +118.0 7.0 +119.0 14.0 +120.0 2.0 +121.0 1.0 +122.0 1.0 +123.0 1.0 +124.0 29.0 +125.0 8.0 +126.0 76.0 +127.0 53.0 +128.0 18.0 +129.0 26.0 +130.0 26.0 +131.0 33.0 +132.0 37.0 +133.0 175.0 +134.0 27.0 +135.0 15.0 +136.0 2.0 +137.0 1.0 +138.0 3.0 +139.0 2.0 +140.0 10.0 +141.0 33.0 +142.0 286.0 +143.0 63.0 +144.0 21.0 +145.0 15.0 +146.0 13.0 +150.0 12.0 +151.0 5.0 +152.0 1.0 +153.0 2.0 +154.0 186.0 +155.0 25.0 +156.0 14.0 +157.0 17.0 +158.0 10.0 +159.0 5.0 +160.0 5.0 +161.0 1.0 +162.0 1.0 +163.0 0.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 0.0 +168.0 3.0 +169.0 13.0 +170.0 15.0 +171.0 6.0 +172.0 11.0 +173.0 14.0 +174.0 9.0 +175.0 3.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 0.0 +182.0 2.0 +183.0 1.0 +184.0 6.0 +185.0 2.0 +186.0 3.0 +187.0 1.0 +188.0 1.0 +189.0 0.0 +190.0 0.0 +191.0 0.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 2.0 +199.0 1.0 +200.0 16.0 +201.0 24.0 +202.0 6.0 +203.0 3.0 +204.0 1.0 +205.0 0.0 +206.0 0.0 +207.0 1.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 1.0 +214.0 6.0 +215.0 6.0 +216.0 41.0 +217.0 13.0 +218.0 5.0 +219.0 1.0 +220.0 1.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 1.0 +227.0 1.0 +228.0 19.0 +229.0 6.0 +230.0 3.0 +231.0 1.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +242.0 1.0 +243.0 4.0 +244.0 1000.0 +245.0 212.0 +246.0 94.0 +247.0 13.0 +248.0 3.0 +249.0 1.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +258.0 0.0 +259.0 12.0 +260.0 3.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +316.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +345.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +362.0 0.0 +363.0 0.0 +379.0 0.0 +380.0 0.0 +385.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +413.0 0.0 +415.0 0.0 +418.0 0.0 +428.0 0.0 +429.0 0.0 +430.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 0.0 +448.0 0.0 +459.0 0.0 +460.0 0.0 +465.0 0.0 +475.0 0.0 +476.0 0.0 +478.0 0.0 +512.0 0.0 +516.0 0.0 +537.0 0.0 +549.0 0.0 +566.0 0.0 +586.0 0.0 +588.0 0.0 +599.0 0.0 + +RETENTIONINDEX: 1488.18 +INCHI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) +INCHIKEY: OIVLITBTBDPEFK-UHFFFAOYSA-N +FORMULA: C10H22N2O2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000932_A156011-101-xxx_NA_1488,18_TRUE_VAR5_ALK_Uracil, dihydro- (2TMS) +NUM PEAKS: 168 +70.0 477.0 +71.0 158.0 +72.0 826.0 +76.0 33.0 +77.0 65.0 +78.0 37.0 +79.0 38.0 +80.0 3.0 +81.0 3.0 +82.0 12.0 +83.0 19.0 +84.0 71.0 +85.0 138.0 +86.0 368.0 +87.0 84.0 +88.0 26.0 +89.0 33.0 +90.0 4.0 +91.0 4.0 +92.0 6.0 +93.0 705.0 +94.0 58.0 +95.0 10.0 +96.0 6.0 +97.0 10.0 +98.0 47.0 +99.0 255.0 +100.0 1000.0 +101.0 127.0 +102.0 67.0 +103.0 43.0 +104.0 9.0 +105.0 23.0 +106.0 4.0 +107.0 3.0 +108.0 0.0 +109.0 3.0 +110.0 2.0 +111.0 11.0 +112.0 12.0 +113.0 71.0 +114.0 128.0 +115.0 95.0 +116.0 50.0 +117.0 87.0 +118.0 17.0 +119.0 15.0 +120.0 2.0 +121.0 1.0 +122.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 4.0 +126.0 52.0 +127.0 44.0 +128.0 60.0 +129.0 28.0 +130.0 22.0 +131.0 161.0 +132.0 62.0 +133.0 129.0 +134.0 22.0 +135.0 10.0 +136.0 1.0 +137.0 0.0 +138.0 0.0 +139.0 6.0 +140.0 3.0 +141.0 5.0 +142.0 23.0 +143.0 14.0 +144.0 6.0 +145.0 5.0 +146.0 5.0 +150.0 26.0 +151.0 6.0 +152.0 0.0 +153.0 7.0 +154.0 1.0 +155.0 3.0 +156.0 4.0 +157.0 64.0 +158.0 23.0 +159.0 10.0 +160.0 5.0 +161.0 4.0 +162.0 1.0 +163.0 0.0 +164.0 0.0 +167.0 1.0 +168.0 1.0 +169.0 28.0 +170.0 8.0 +171.0 53.0 +172.0 19.0 +173.0 20.0 +174.0 19.0 +175.0 5.0 +176.0 2.0 +177.0 0.0 +179.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 2.0 +184.0 2.0 +185.0 6.0 +186.0 2.0 +187.0 2.0 +188.0 1.0 +189.0 2.0 +198.0 0.0 +199.0 1.0 +200.0 1.0 +201.0 482.0 +202.0 105.0 +203.0 49.0 +204.0 7.0 +205.0 1.0 +206.0 0.0 +207.0 0.0 +208.0 0.0 +213.0 4.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 1.0 +218.0 1.0 +219.0 1.0 +220.0 1.0 +221.0 0.0 +222.0 1.0 +223.0 0.0 +224.0 0.0 +225.0 1.0 +226.0 0.0 +227.0 2.0 +228.0 2.0 +229.0 2.0 +230.0 1.0 +231.0 1.0 +232.0 1.0 +233.0 0.0 +234.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 59.0 +242.0 20.0 +243.0 741.0 +244.0 178.0 +245.0 84.0 +246.0 14.0 +247.0 3.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +255.0 3.0 +257.0 214.0 +258.0 104.0 +259.0 37.0 +260.0 10.0 +261.0 2.0 +262.0 1.0 +263.0 0.0 +264.0 0.0 +276.0 0.0 + +RETENTIONINDEX: 1562.43 +FORMULA: C16H40O5Si4 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A157006-101-xxx_NA_1562,43_PRED_VAR5_ALK_NA +NUM PEAKS: 77 +72.0 49.0 +77.0 14.0 +79.0 37.0 +83.0 26.0 +86.0 9.0 +87.0 12.0 +88.0 17.0 +89.0 46.0 +93.0 14.0 +101.0 43.0 +102.0 173.0 +103.0 343.0 +104.0 32.0 +105.0 29.0 +109.0 9.0 +115.0 26.0 +116.0 12.0 +117.0 412.0 +118.0 43.0 +119.0 29.0 +129.0 92.0 +130.0 167.0 +131.0 104.0 +133.0 202.0 +134.0 26.0 +135.0 14.0 +143.0 55.0 +144.0 9.0 +150.0 14.0 +157.0 17.0 +159.0 14.0 +161.0 9.0 +163.0 20.0 +174.0 46.0 +175.0 26.0 +176.0 9.0 +177.0 61.0 +179.0 9.0 +189.0 98.0 +190.0 23.0 +191.0 32.0 +192.0 12.0 +193.0 9.0 +203.0 20.0 +204.0 43.0 +205.0 539.0 +206.0 101.0 +207.0 37.0 +208.0 9.0 +217.0 473.0 +218.0 92.0 +219.0 101.0 +220.0 620.0 +221.0 190.0 +222.0 63.0 +223.0 26.0 +228.0 12.0 +231.0 9.0 +232.0 9.0 +234.0 20.0 +245.0 84.0 +246.0 14.0 +277.0 40.0 +291.0 72.0 +292.0 1000.0 +293.0 254.0 +294.0 121.0 +295.0 32.0 +305.0 20.0 +307.0 9.0 +313.0 9.0 +319.0 95.0 +320.0 26.0 +321.0 20.0 +379.0 20.0 +409.0 29.0 +410.0 12.0 + +RETENTIONINDEX: 1572.85 +INCHI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) +INCHIKEY: KPGXRSRHYNQIFN-UHFFFAOYSA-N +FORMULA: C12H25NO5Si2 +COMMENT: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000571_A158004-101-xxx_NA_1572,85_TRUE_VAR5_ALK_Glutaric acid, 2-oxo- (1MEOX) (2TMS) MP +NUM PEAKS: 86 +70.0 101.0 +71.0 75.0 +72.0 222.0 +76.0 182.0 +77.0 140.0 +80.0 52.0 +81.0 40.0 +82.0 189.0 +83.0 36.0 +84.0 246.0 +85.0 81.0 +86.0 58.0 +87.0 29.0 +88.0 18.0 +89.0 759.0 +90.0 69.0 +91.0 74.0 +97.0 21.0 +98.0 39.0 +99.0 42.0 +100.0 70.0 +101.0 38.0 +102.0 37.0 +103.0 65.0 +104.0 15.0 +105.0 27.0 +110.0 29.0 +111.0 34.0 +112.0 342.0 +113.0 48.0 +115.0 70.0 +116.0 30.0 +117.0 145.0 +119.0 33.0 +125.0 29.0 +126.0 218.0 +127.0 65.0 +128.0 55.0 +129.0 79.0 +130.0 27.0 +131.0 82.0 +133.0 206.0 +134.0 33.0 +135.0 33.0 +138.0 12.0 +140.0 17.0 +142.0 26.0 +143.0 26.0 +144.0 45.0 +145.0 54.0 +150.0 19.0 +154.0 137.0 +155.0 50.0 +156.0 731.0 +157.0 95.0 +158.0 67.0 +159.0 26.0 +163.0 32.0 +170.0 294.0 +171.0 50.0 +172.0 94.0 +173.0 50.0 +182.0 37.0 +183.0 38.0 +184.0 29.0 +186.0 320.0 +187.0 47.0 +198.0 1000.0 +199.0 148.0 +200.0 70.0 +201.0 73.0 +202.0 239.0 +203.0 39.0 +229.0 214.0 +230.0 43.0 +231.0 29.0 +244.0 112.0 +245.0 32.0 +273.0 18.0 +288.0 287.0 +289.0 70.0 +290.0 30.0 +304.0 225.0 +305.0 55.0 +306.0 82.0 +319.0 23.0 + +RETENTIONINDEX: 1564.96 +INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +INCHIKEY: MTCFGRXMJLQNBG-UHFFFAOYSA-N +FORMULA: C15H39NO3Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000015_A158006-101-xxx_NA_1564,96_TRUE_VAR5_ALK_Serine (4TMS) +NUM PEAKS: 89 +70.0 14.0 +71.0 8.0 +72.0 28.0 +76.0 4.0 +84.0 22.0 +85.0 6.0 +86.0 19.0 +87.0 16.0 +88.0 7.0 +89.0 11.0 +99.0 5.0 +100.0 218.0 +101.0 25.0 +102.0 13.0 +103.0 47.0 +104.0 5.0 +105.0 12.0 +114.0 1000.0 +115.0 122.0 +116.0 46.0 +117.0 55.0 +118.0 10.0 +119.0 12.0 +128.0 1.0 +129.0 6.0 +130.0 47.0 +131.0 65.0 +132.0 19.0 +133.0 87.0 +134.0 13.0 +135.0 10.0 +142.0 9.0 +143.0 6.0 +144.0 4.0 +145.0 5.0 +146.0 17.0 +150.0 3.0 +156.0 2.0 +158.0 22.0 +159.0 4.0 +160.0 3.0 +161.0 3.0 +163.0 5.0 +172.0 117.0 +173.0 25.0 +174.0 17.0 +175.0 5.0 +176.0 1.0 +177.0 2.0 +186.0 3.0 +188.0 92.0 +189.0 46.0 +190.0 15.0 +191.0 164.0 +192.0 29.0 +193.0 21.0 +194.0 4.0 +200.0 3.0 +202.0 21.0 +203.0 3.0 +204.0 19.0 +205.0 5.0 +207.0 4.0 +216.0 9.0 +217.0 3.0 +221.0 11.0 +222.0 2.0 +230.0 1.0 +232.0 5.0 +246.0 20.0 +247.0 5.0 +248.0 3.0 +260.0 20.0 +261.0 5.0 +262.0 6.0 +275.0 8.0 +276.0 265.0 +277.0 69.0 +278.0 32.0 +279.0 6.0 +280.0 2.0 +288.0 5.0 +290.0 253.0 +291.0 73.0 +292.0 33.0 +350.0 44.0 +351.0 18.0 +378.0 41.0 +379.0 16.0 + +RETENTIONINDEX: 1568.99 +INCHI: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +INCHIKEY: IJFXRHURBJZNAO-UHFFFAOYSA-N +FORMULA: C13H22O3Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000574_A158007-101-xxx_NA_1568,99_TRUE_VAR5_ALK_Benzoic acid, 3-hydroxy- (2TMS) +NUM PEAKS: 194 +70.0 17.0 +71.0 31.0 +72.0 66.0 +76.0 176.0 +77.0 197.0 +78.0 62.0 +79.0 94.0 +80.0 12.0 +81.0 45.0 +82.0 19.0 +83.0 55.0 +84.0 23.0 +85.0 34.0 +86.0 5.0 +87.0 32.0 +88.0 15.0 +89.0 145.0 +90.0 63.0 +91.0 559.0 +92.0 199.0 +93.0 75.0 +94.0 10.0 +95.0 71.0 +96.0 31.0 +97.0 32.0 +98.0 25.0 +99.0 12.0 +100.0 9.0 +101.0 13.0 +102.0 16.0 +103.0 96.0 +104.0 77.0 +105.0 160.0 +106.0 34.0 +107.0 60.0 +108.0 10.0 +109.0 27.0 +110.0 20.0 +111.0 43.0 +112.0 27.0 +113.0 10.0 +114.0 10.0 +115.0 56.0 +116.0 10.0 +117.0 44.0 +118.0 31.0 +119.0 93.0 +120.0 45.0 +121.0 86.0 +122.0 80.0 +123.0 32.0 +124.0 6.0 +125.0 12.0 +126.0 261.0 +127.0 36.0 +128.0 7.0 +129.0 15.0 +130.0 2.0 +131.0 54.0 +132.0 12.0 +133.0 196.0 +134.0 43.0 +135.0 220.0 +136.0 38.0 +137.0 35.0 +138.0 4.0 +139.0 7.0 +141.0 3.0 +142.0 3.0 +143.0 8.0 +144.0 3.0 +145.0 16.0 +146.0 4.0 +150.0 54.0 +151.0 148.0 +152.0 21.0 +153.0 12.0 +154.0 3.0 +155.0 2.0 +157.0 8.0 +158.0 5.0 +159.0 7.0 +160.0 1.0 +161.0 9.0 +162.0 4.0 +163.0 40.0 +164.0 17.0 +165.0 146.0 +166.0 70.0 +167.0 18.0 +168.0 20.0 +169.0 5.0 +171.0 3.0 +173.0 2.0 +175.0 7.0 +176.0 3.0 +177.0 66.0 +178.0 13.0 +179.0 43.0 +180.0 12.0 +181.0 25.0 +182.0 9.0 +183.0 3.0 +184.0 7.0 +185.0 1.0 +186.0 1.0 +188.0 2.0 +189.0 2.0 +190.0 1.0 +191.0 27.0 +192.0 11.0 +193.0 785.0 +194.0 156.0 +195.0 70.0 +196.0 13.0 +197.0 4.0 +198.0 4.0 +199.0 1.0 +200.0 1.0 +203.0 2.0 +205.0 3.0 +206.0 3.0 +207.0 79.0 +208.0 23.0 +209.0 22.0 +210.0 6.0 +211.0 7.0 +213.0 5.0 +214.0 2.0 +215.0 2.0 +216.0 1.0 +217.0 5.0 +218.0 4.0 +219.0 30.0 +220.0 9.0 +221.0 8.0 +222.0 7.0 +223.0 876.0 +224.0 209.0 +225.0 109.0 +226.0 17.0 +227.0 4.0 +228.0 4.0 +229.0 1.0 +233.0 3.0 +234.0 9.0 +235.0 2.0 +236.0 1.0 +237.0 5.0 +238.0 4.0 +239.0 3.0 +240.0 3.0 +241.0 2.0 +242.0 2.0 +243.0 3.0 +244.0 2.0 +245.0 2.0 +246.0 2.0 +247.0 2.0 +248.0 2.0 +249.0 4.0 +250.0 3.0 +251.0 9.0 +252.0 5.0 +253.0 3.0 +254.0 2.0 +255.0 2.0 +256.0 8.0 +257.0 1.0 +258.0 3.0 +259.0 1.0 +261.0 3.0 +265.0 5.0 +266.0 10.0 +267.0 1000.0 +268.0 260.0 +269.0 106.0 +270.0 17.0 +271.0 3.0 +273.0 2.0 +274.0 2.0 +275.0 2.0 +276.0 2.0 +277.0 2.0 +278.0 2.0 +279.0 2.0 +281.0 16.0 +282.0 346.0 +283.0 89.0 +284.0 34.0 +285.0 14.0 +286.0 4.0 +300.0 1.0 +304.0 1.0 + +RETENTIONINDEX: 1605.89 +INCHI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) +INCHIKEY: VVIUBCNYACGLLV-UHFFFAOYSA-N +FORMULA: C11H31NO2SSi3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000959_A160008-101-xxx_NA_1605,89_TRUE_VAR5_ALK_Hypotaurine (3TMS) +NUM PEAKS: 227 +70.0 14.0 +71.0 14.0 +72.0 43.0 +76.0 9.0 +83.0 3.0 +84.0 9.0 +85.0 12.0 +86.0 135.0 +87.0 18.0 +88.0 10.0 +89.0 4.0 +90.0 2.0 +91.0 6.0 +92.0 1.0 +93.0 1.0 +94.0 1.0 +96.0 0.0 +97.0 1.0 +98.0 7.0 +99.0 10.0 +100.0 1000.0 +101.0 107.0 +102.0 42.0 +103.0 14.0 +104.0 3.0 +105.0 5.0 +106.0 3.0 +107.0 1.0 +108.0 2.0 +109.0 0.0 +110.0 1.0 +111.0 1.0 +112.0 2.0 +113.0 12.0 +114.0 203.0 +115.0 39.0 +116.0 61.0 +117.0 27.0 +118.0 6.0 +119.0 17.0 +120.0 4.0 +121.0 4.0 +122.0 22.0 +123.0 3.0 +124.0 3.0 +125.0 1.0 +126.0 1.0 +127.0 1.0 +128.0 2.0 +129.0 12.0 +130.0 217.0 +131.0 57.0 +132.0 37.0 +133.0 119.0 +134.0 23.0 +135.0 24.0 +136.0 4.0 +137.0 17.0 +138.0 5.0 +139.0 2.0 +140.0 1.0 +141.0 1.0 +142.0 3.0 +143.0 2.0 +144.0 5.0 +145.0 4.0 +146.0 43.0 +150.0 7.0 +151.0 4.0 +152.0 1.0 +153.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 8.0 +157.0 1.0 +158.0 9.0 +159.0 3.0 +160.0 7.0 +161.0 3.0 +162.0 2.0 +163.0 2.0 +164.0 2.0 +165.0 2.0 +166.0 1.0 +167.0 1.0 +168.0 0.0 +169.0 0.0 +171.0 1.0 +172.0 113.0 +173.0 22.0 +174.0 224.0 +175.0 38.0 +176.0 56.0 +177.0 10.0 +178.0 3.0 +179.0 1.0 +180.0 1.0 +181.0 1.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 0.0 +186.0 1.0 +187.0 13.0 +188.0 846.0 +189.0 159.0 +190.0 69.0 +191.0 9.0 +192.0 2.0 +193.0 1.0 +194.0 8.0 +195.0 2.0 +196.0 2.0 +197.0 1.0 +198.0 1.0 +199.0 1.0 +200.0 1.0 +201.0 1.0 +202.0 0.0 +203.0 1.0 +205.0 1.0 +206.0 1.0 +207.0 1.0 +208.0 2.0 +209.0 16.0 +210.0 4.0 +211.0 3.0 +212.0 1.0 +213.0 0.0 +214.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 6.0 +218.0 0.0 +219.0 6.0 +220.0 4.0 +221.0 3.0 +222.0 13.0 +223.0 2.0 +224.0 2.0 +225.0 1.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 1.0 +235.0 0.0 +236.0 2.0 +237.0 1.0 +238.0 0.0 +239.0 0.0 +241.0 0.0 +242.0 0.0 +243.0 4.0 +244.0 0.0 +245.0 0.0 +246.0 1.0 +247.0 0.0 +248.0 51.0 +249.0 15.0 +250.0 8.0 +251.0 1.0 +252.0 1.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 4.0 +260.0 0.0 +261.0 0.0 +262.0 1.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 2.0 +283.0 1.0 +284.0 1.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +301.0 0.0 +302.0 0.0 +304.0 0.0 +308.0 0.0 +309.0 1.0 +310.0 109.0 +311.0 29.0 +312.0 21.0 +313.0 5.0 +314.0 1.0 +315.0 0.0 +320.0 0.0 +324.0 0.0 +326.0 0.0 +331.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 + +RETENTIONINDEX: 1728.48 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +FORMULA: C16H40N2O3Si4 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A161004-101-xxx_NA_1728,48_TRUE_VAR5_ALK_Asparagine (4TMS) MP +NUM PEAKS: 104 +70.0 50.0 +72.0 167.0 +76.0 38.0 +84.0 30.0 +85.0 21.0 +86.0 24.0 +98.0 25.0 +99.0 24.0 +100.0 372.0 +101.0 49.0 +102.0 30.0 +103.0 47.0 +113.0 14.0 +114.0 81.0 +115.0 202.0 +116.0 130.0 +117.0 75.0 +118.0 44.0 +119.0 13.0 +125.0 26.0 +126.0 29.0 +128.0 54.0 +130.0 70.0 +131.0 146.0 +132.0 52.0 +133.0 136.0 +134.0 19.0 +141.0 52.0 +142.0 319.0 +143.0 51.0 +144.0 29.0 +150.0 10.0 +157.0 23.0 +158.0 23.0 +163.0 22.0 +167.0 11.0 +169.0 36.0 +170.0 16.0 +172.0 141.0 +173.0 33.0 +174.0 74.0 +175.0 55.0 +176.0 18.0 +188.0 1000.0 +189.0 220.0 +190.0 411.0 +191.0 140.0 +192.0 51.0 +193.0 13.0 +200.0 109.0 +201.0 28.0 +202.0 84.0 +203.0 33.0 +204.0 55.0 +205.0 21.0 +206.0 206.0 +207.0 44.0 +208.0 17.0 +213.0 163.0 +214.0 237.0 +215.0 302.0 +216.0 767.0 +217.0 152.0 +218.0 118.0 +219.0 27.0 +220.0 11.0 +221.0 29.0 +231.0 88.0 +232.0 34.0 +233.0 12.0 +241.0 67.0 +242.0 37.0 +246.0 35.0 +257.0 45.0 +258.0 15.0 +262.0 21.0 +277.0 22.0 +278.0 91.0 +279.0 23.0 +280.0 10.0 +290.0 46.0 +291.0 13.0 +301.0 30.0 +302.0 18.0 +303.0 56.0 +304.0 44.0 +305.0 184.0 +306.0 51.0 +307.0 27.0 +315.0 37.0 +316.0 16.0 +317.0 11.0 +321.0 9.0 +329.0 21.0 +330.0 53.0 +331.0 87.0 +332.0 46.0 +405.0 62.0 +406.0 21.0 +407.0 17.0 +419.0 71.0 +420.0 161.0 +421.0 62.0 +422.0 33.0 + +RETENTIONINDEX: 1627.74 +INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +INCHIKEY: OPTASPLRGRRNAP-UHFFFAOYSA-N +FORMULA: C13H29N3OSi3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000677_A162006-101-xxx_NA_1627,74_TRUE_VAR5_ALK_Cytosine (3TMS) +NUM PEAKS: 282 +70.0 277.0 +71.0 89.0 +72.0 508.0 +76.0 14.0 +77.0 10.0 +78.0 7.0 +79.0 3.0 +80.0 4.0 +81.0 5.0 +82.0 39.0 +83.0 40.0 +84.0 133.0 +85.0 108.0 +86.0 196.0 +87.0 66.0 +88.0 17.0 +89.0 8.0 +90.0 3.0 +91.0 7.0 +92.0 2.0 +93.0 11.0 +94.0 13.0 +95.0 59.0 +96.0 26.0 +97.0 65.0 +98.0 115.0 +99.0 86.0 +100.0 956.0 +101.0 119.0 +102.0 59.0 +103.0 53.0 +104.0 11.0 +105.0 20.0 +106.0 4.0 +107.0 4.0 +108.0 3.0 +109.0 14.0 +110.0 23.0 +111.0 23.0 +112.0 60.0 +113.0 132.0 +114.0 72.0 +115.0 85.0 +116.0 67.0 +117.0 62.0 +118.0 14.0 +119.0 10.0 +120.0 21.0 +121.0 4.0 +122.0 3.0 +123.0 65.0 +124.0 40.0 +125.0 41.0 +126.0 35.0 +127.0 39.0 +128.0 28.0 +129.0 34.0 +130.0 325.0 +131.0 276.0 +132.0 94.0 +133.0 49.0 +134.0 10.0 +135.0 4.0 +136.0 6.0 +137.0 7.0 +138.0 22.0 +139.0 24.0 +140.0 39.0 +141.0 37.0 +142.0 31.0 +143.0 29.0 +144.0 16.0 +145.0 8.0 +146.0 27.0 +150.0 70.0 +151.0 12.0 +152.0 8.0 +153.0 11.0 +154.0 107.0 +155.0 41.0 +156.0 297.0 +157.0 133.0 +158.0 60.0 +159.0 16.0 +160.0 5.0 +161.0 2.0 +162.0 1.0 +163.0 1.0 +164.0 10.0 +165.0 5.0 +166.0 8.0 +167.0 35.0 +168.0 23.0 +169.0 18.0 +170.0 693.0 +171.0 178.0 +172.0 100.0 +173.0 29.0 +174.0 12.0 +175.0 4.0 +176.0 2.0 +177.0 1.0 +178.0 1.0 +179.0 2.0 +180.0 8.0 +181.0 43.0 +182.0 49.0 +183.0 53.0 +184.0 47.0 +185.0 16.0 +186.0 17.0 +187.0 10.0 +188.0 23.0 +189.0 12.0 +190.0 4.0 +191.0 1.0 +192.0 0.0 +193.0 1.0 +194.0 9.0 +195.0 10.0 +196.0 10.0 +197.0 860.0 +198.0 189.0 +199.0 82.0 +200.0 12.0 +202.0 4.0 +203.0 3.0 +204.0 8.0 +205.0 2.0 +206.0 1.0 +207.0 1.0 +208.0 8.0 +209.0 4.0 +210.0 6.0 +211.0 58.0 +212.0 25.0 +213.0 60.0 +214.0 15.0 +215.0 9.0 +216.0 3.0 +217.0 1.0 +218.0 1.0 +219.0 1.0 +220.0 1.0 +222.0 5.0 +223.0 3.0 +224.0 222.0 +225.0 48.0 +226.0 22.0 +227.0 11.0 +228.0 23.0 +229.0 8.0 +230.0 4.0 +231.0 2.0 +232.0 1.0 +233.0 1.0 +234.0 0.0 +236.0 2.0 +237.0 3.0 +238.0 171.0 +239.0 43.0 +240.0 61.0 +241.0 14.0 +242.0 6.0 +243.0 3.0 +244.0 2.0 +245.0 8.0 +246.0 3.0 +247.0 2.0 +248.0 1.0 +249.0 1.0 +250.0 1.0 +251.0 1.0 +252.0 13.0 +253.0 7.0 +254.0 92.0 +255.0 28.0 +256.0 13.0 +257.0 4.0 +258.0 2.0 +259.0 2.0 +260.0 1.0 +261.0 2.0 +262.0 1.0 +263.0 1.0 +264.0 0.0 +265.0 1.0 +266.0 1.0 +267.0 1.0 +268.0 4.0 +269.0 6.0 +270.0 4.0 +271.0 3.0 +272.0 2.0 +273.0 2.0 +274.0 2.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 1.0 +282.0 7.0 +283.0 5.0 +284.0 4.0 +285.0 3.0 +286.0 3.0 +287.0 2.0 +288.0 1.0 +289.0 1.0 +290.0 1.0 +291.0 1.0 +292.0 1.0 +293.0 0.0 +294.0 1.0 +295.0 1.0 +296.0 11.0 +297.0 5.0 +298.0 4.0 +299.0 2.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 0.0 +307.0 0.0 +308.0 1.0 +309.0 2.0 +310.0 63.0 +311.0 40.0 +312.0 859.0 +313.0 274.0 +314.0 133.0 +315.0 29.0 +316.0 8.0 +317.0 3.0 +318.0 2.0 +319.0 2.0 +320.0 1.0 +321.0 1.0 +322.0 1.0 +323.0 1.0 +324.0 8.0 +325.0 43.0 +326.0 1000.0 +327.0 624.0 +328.0 252.0 +329.0 82.0 +330.0 19.0 +331.0 5.0 +332.0 2.0 +333.0 1.0 +334.0 1.0 +335.0 1.0 +336.0 1.0 +337.0 0.0 +348.0 1.0 +349.0 1.0 +350.0 1.0 +351.0 1.0 +352.0 0.0 +366.0 1.0 +367.0 0.0 +368.0 0.0 +369.0 0.0 +382.0 1.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +386.0 0.0 +387.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +424.0 0.0 +426.0 0.0 +427.0 0.0 +482.0 0.0 +485.0 0.0 +581.0 0.0 + +RETENTIONINDEX: 1614.59 +INCHI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +INCHIKEY: WHUUTDBJXJRKMK-VKHMYHEASA-N +FORMULA: C14H33NO4Si3 +COMMENT: consensus spectrum of 27 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000036_A163001-101-xxx_NA_1614,59_TRUE_VAR5_ALK_Glutamic acid (3TMS) +NUM PEAKS: 87 +70.0 17.0 +71.0 13.0 +72.0 72.0 +76.0 43.0 +77.0 43.0 +82.0 11.0 +83.0 15.0 +84.0 361.0 +85.0 39.0 +86.0 25.0 +87.0 14.0 +88.0 9.0 +89.0 10.0 +98.0 20.0 +99.0 16.0 +100.0 166.0 +101.0 34.0 +102.0 18.0 +103.0 29.0 +112.0 23.0 +113.0 24.0 +114.0 41.0 +115.0 38.0 +116.0 18.0 +117.0 31.0 +118.0 7.0 +119.0 11.0 +126.0 5.0 +128.0 585.0 +129.0 115.0 +130.0 49.0 +131.0 53.0 +132.0 36.0 +133.0 113.0 +134.0 18.0 +135.0 12.0 +140.0 58.0 +141.0 8.0 +142.0 8.0 +143.0 7.0 +144.0 7.0 +145.0 6.0 +150.0 13.0 +151.0 7.0 +154.0 5.0 +156.0 286.0 +157.0 49.0 +158.0 63.0 +159.0 13.0 +160.0 6.0 +163.0 5.0 +172.0 8.0 +174.0 20.0 +188.0 5.0 +189.0 6.0 +202.0 15.0 +203.0 10.0 +204.0 45.0 +205.0 9.0 +206.0 5.0 +214.0 14.0 +215.0 5.0 +216.0 8.0 +218.0 52.0 +219.0 13.0 +220.0 5.0 +221.0 17.0 +222.0 4.0 +230.0 151.0 +231.0 32.0 +232.0 17.0 +245.0 14.0 +246.0 1000.0 +247.0 223.0 +248.0 97.0 +249.0 14.0 +258.0 26.0 +259.0 6.0 +274.0 12.0 +275.0 3.0 +320.0 10.0 +348.0 49.0 +349.0 15.0 +350.0 7.0 +363.0 23.0 +364.0 7.0 +365.0 3.0 + +RETENTIONINDEX: 1636.47 +INCHI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) +INCHIKEY: JSJWCHRYRHKBBW-UHFFFAOYSA-N +FORMULA: C13H32N2O3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000848_A163012-101-xxx_NA_1636,47_TRUE_VAR5_ALK_Propionic acid, 3-ureido- (3TMS) +NUM PEAKS: 195 +70.0 136.0 +71.0 56.0 +72.0 220.0 +76.0 70.0 +77.0 42.0 +78.0 12.0 +79.0 12.0 +80.0 5.0 +81.0 16.0 +82.0 57.0 +83.0 61.0 +84.0 42.0 +85.0 69.0 +86.0 271.0 +87.0 46.0 +88.0 13.0 +89.0 11.0 +91.0 5.0 +92.0 1.0 +93.0 10.0 +94.0 4.0 +96.0 20.0 +97.0 25.0 +98.0 31.0 +99.0 185.0 +100.0 555.0 +101.0 100.0 +102.0 1000.0 +103.0 148.0 +104.0 32.0 +105.0 19.0 +106.0 4.0 +107.0 3.0 +108.0 1.0 +112.0 3.0 +113.0 16.0 +114.0 21.0 +115.0 70.0 +116.0 301.0 +117.0 102.0 +118.0 39.0 +119.0 19.0 +120.0 5.0 +121.0 1.0 +122.0 2.0 +123.0 9.0 +125.0 23.0 +127.0 214.0 +128.0 50.0 +129.0 333.0 +130.0 169.0 +131.0 144.0 +132.0 122.0 +133.0 185.0 +134.0 22.0 +136.0 2.0 +140.0 75.0 +141.0 35.0 +142.0 19.0 +143.0 28.0 +144.0 17.0 +145.0 20.0 +146.0 631.0 +150.0 39.0 +151.0 10.0 +152.0 4.0 +153.0 3.0 +154.0 5.0 +156.0 6.0 +157.0 36.0 +158.0 10.0 +159.0 17.0 +160.0 18.0 +162.0 8.0 +163.0 8.0 +164.0 4.0 +165.0 5.0 +166.0 2.0 +168.0 1.0 +169.0 13.0 +171.0 83.0 +172.0 34.0 +173.0 62.0 +174.0 49.0 +175.0 16.0 +176.0 210.0 +177.0 39.0 +178.0 12.0 +183.0 2.0 +185.0 5.0 +186.0 4.0 +187.0 9.0 +188.0 56.0 +189.0 72.0 +190.0 17.0 +191.0 8.0 +192.0 2.0 +194.0 2.0 +196.0 5.0 +197.0 5.0 +198.0 1.0 +199.0 2.0 +201.0 274.0 +202.0 96.0 +203.0 44.0 +204.0 33.0 +205.0 10.0 +206.0 6.0 +208.0 1.0 +209.0 4.0 +210.0 2.0 +211.0 2.0 +212.0 1.0 +215.0 15.0 +216.0 17.0 +217.0 35.0 +218.0 110.0 +219.0 28.0 +220.0 10.0 +221.0 19.0 +223.0 10.0 +228.0 5.0 +229.0 4.0 +230.0 5.0 +231.0 296.0 +232.0 305.0 +233.0 78.0 +234.0 24.0 +235.0 6.0 +236.0 2.0 +237.0 2.0 +238.0 1.0 +243.0 182.0 +244.0 31.0 +245.0 26.0 +246.0 7.0 +247.0 5.0 +248.0 15.0 +250.0 6.0 +251.0 3.0 +253.0 1.0 +255.0 1.0 +256.0 5.0 +257.0 6.0 +258.0 19.0 +259.0 4.0 +260.0 4.0 +261.0 6.0 +262.0 5.0 +263.0 1.0 +264.0 3.0 +266.0 2.0 +268.0 1.0 +269.0 2.0 +272.0 2.0 +273.0 1.0 +274.0 3.0 +276.0 2.0 +277.0 1.0 +279.0 2.0 +280.0 3.0 +282.0 1.0 +290.0 5.0 +291.0 5.0 +292.0 2.0 +293.0 7.0 +295.0 1.0 +299.0 1.0 +300.0 3.0 +303.0 1.0 +304.0 3.0 +305.0 1.0 +306.0 2.0 +307.0 1.0 +308.0 3.0 +310.0 1.0 +313.0 2.0 +315.0 3.0 +318.0 1.0 +320.0 2.0 +324.0 1.0 +325.0 1.0 +326.0 2.0 +332.0 8.0 +333.0 141.0 +334.0 43.0 +335.0 23.0 +336.0 7.0 +337.0 6.0 +338.0 2.0 +342.0 2.0 +346.0 1.0 +347.0 2.0 +348.0 15.0 +349.0 4.0 + +RETENTIONINDEX: 1629.63 +INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 +INCHIKEY: COLNVLDHVKWLRT-MRVPVSSYSA-N +FORMULA: C15H27NO2Si2 +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000011_A164001-101-xxx_NA_1629,63_TRUE_VAR5_ALK_Phenylalanine (2TMS) +NUM PEAKS: 81 +70.0 16.0 +71.0 16.0 +72.0 42.0 +76.0 20.0 +77.0 36.0 +78.0 11.0 +84.0 14.0 +85.0 8.0 +86.0 33.0 +87.0 12.0 +88.0 5.0 +89.0 21.0 +90.0 12.0 +91.0 249.0 +92.0 36.0 +93.0 9.0 +98.0 6.0 +99.0 5.0 +100.0 401.0 +101.0 55.0 +102.0 30.0 +103.0 50.0 +104.0 13.0 +105.0 17.0 +107.0 6.0 +115.0 21.0 +116.0 11.0 +117.0 34.0 +118.0 20.0 +119.0 19.0 +120.0 27.0 +121.0 18.0 +128.0 5.0 +129.0 9.0 +130.0 75.0 +131.0 52.0 +132.0 62.0 +133.0 70.0 +134.0 16.0 +135.0 18.0 +136.0 3.0 +143.0 4.0 +144.0 8.0 +145.0 10.0 +146.0 28.0 +150.0 4.0 +158.0 7.0 +159.0 12.0 +160.0 36.0 +161.0 11.0 +162.0 15.0 +163.0 19.0 +164.0 4.0 +172.0 3.0 +174.0 14.0 +175.0 4.0 +176.0 22.0 +177.0 27.0 +178.0 6.0 +188.0 2.0 +190.0 9.0 +191.0 12.0 +192.0 732.0 +193.0 125.0 +194.0 33.0 +195.0 5.0 +202.0 3.0 +203.0 15.0 +204.0 27.0 +205.0 7.0 +206.0 3.0 +218.0 1000.0 +219.0 194.0 +220.0 87.0 +221.0 26.0 +222.0 7.0 +266.0 66.0 +267.0 27.0 +268.0 11.0 +294.0 17.0 +295.0 6.0 + +RETENTIONINDEX: 1633.29 +INCHI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N +FORMULA: C13H22O3Si2 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000463_A164003-101-xxx_NA_1633,29_TRUE_VAR5_ALK_Benzoic acid, 4-hydroxy- (2TMS) +NUM PEAKS: 137 +70.0 16.0 +71.0 23.0 +76.0 108.0 +77.0 94.0 +78.0 24.0 +79.0 51.0 +80.0 8.0 +81.0 24.0 +82.0 17.0 +83.0 41.0 +84.0 16.0 +85.0 45.0 +86.0 6.0 +87.0 34.0 +88.0 9.0 +89.0 134.0 +90.0 60.0 +91.0 227.0 +92.0 106.0 +93.0 52.0 +94.0 11.0 +95.0 41.0 +96.0 21.0 +97.0 18.0 +98.0 7.0 +99.0 10.0 +100.0 3.0 +101.0 13.0 +102.0 6.0 +103.0 74.0 +104.0 87.0 +105.0 95.0 +106.0 16.0 +107.0 38.0 +108.0 9.0 +109.0 21.0 +110.0 8.0 +111.0 32.0 +112.0 7.0 +113.0 4.0 +115.0 22.0 +116.0 10.0 +117.0 25.0 +118.0 34.0 +119.0 56.0 +120.0 38.0 +121.0 70.0 +122.0 42.0 +123.0 25.0 +124.0 5.0 +125.0 8.0 +126.0 289.0 +127.0 31.0 +129.0 6.0 +130.0 3.0 +131.0 32.0 +132.0 7.0 +133.0 98.0 +134.0 21.0 +135.0 158.0 +136.0 24.0 +137.0 18.0 +138.0 4.0 +139.0 2.0 +141.0 2.0 +143.0 5.0 +144.0 3.0 +145.0 9.0 +146.0 3.0 +150.0 36.0 +151.0 127.0 +152.0 18.0 +153.0 7.0 +155.0 2.0 +157.0 5.0 +159.0 4.0 +161.0 6.0 +162.0 3.0 +163.0 23.0 +164.0 7.0 +165.0 22.0 +166.0 17.0 +167.0 6.0 +168.0 3.0 +175.0 3.0 +177.0 22.0 +178.0 6.0 +179.0 113.0 +180.0 18.0 +181.0 19.0 +182.0 5.0 +191.0 28.0 +192.0 12.0 +193.0 773.0 +194.0 159.0 +195.0 67.0 +196.0 10.0 +197.0 2.0 +205.0 4.0 +207.0 88.0 +208.0 21.0 +209.0 16.0 +210.0 6.0 +211.0 4.0 +220.0 4.0 +221.0 18.0 +222.0 9.0 +223.0 1000.0 +224.0 281.0 +225.0 110.0 +226.0 16.0 +227.0 4.0 +237.0 13.0 +238.0 8.0 +239.0 2.0 +240.0 3.0 +241.0 2.0 +242.0 2.0 +243.0 2.0 +244.0 2.0 +251.0 5.0 +252.0 3.0 +253.0 3.0 +256.0 3.0 +265.0 4.0 +266.0 11.0 +267.0 897.0 +268.0 274.0 +269.0 113.0 +270.0 18.0 +271.0 4.0 +274.0 2.0 +281.0 35.0 +282.0 247.0 +283.0 73.0 +284.0 28.0 +285.0 6.0 + +RETENTIONINDEX: 1627.16 +INCHI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +INCHIKEY: JJMDCOVWQOJGCB-UHFFFAOYSA-N +FORMULA: C14H35NO2Si3 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000431_A164005-101-xxx_NA_1627,16_TRUE_VAR5_ALK_Valeric acid, 5-amino- (3TMS) +NUM PEAKS: 148 +70.0 14.0 +71.0 16.0 +76.0 20.0 +77.0 12.0 +78.0 2.0 +80.0 11.0 +82.0 453.0 +83.0 33.0 +84.0 9.0 +85.0 23.0 +86.0 310.0 +87.0 35.0 +88.0 19.0 +89.0 5.0 +90.0 1.0 +92.0 1.0 +93.0 1.0 +95.0 1.0 +96.0 3.0 +97.0 6.0 +98.0 10.0 +99.0 25.0 +100.0 181.0 +101.0 36.0 +102.0 26.0 +103.0 9.0 +104.0 2.0 +105.0 2.0 +109.0 0.0 +110.0 1.0 +111.0 1.0 +112.0 33.0 +113.0 16.0 +114.0 16.0 +115.0 18.0 +116.0 51.0 +117.0 29.0 +118.0 6.0 +119.0 7.0 +120.0 1.0 +121.0 1.0 +124.0 1.0 +126.0 6.0 +127.0 3.0 +128.0 21.0 +129.0 114.0 +130.0 93.0 +131.0 75.0 +132.0 22.0 +133.0 47.0 +134.0 7.0 +135.0 4.0 +136.0 1.0 +137.0 1.0 +138.0 1.0 +140.0 2.0 +141.0 1.0 +142.0 6.0 +143.0 5.0 +144.0 7.0 +145.0 3.0 +146.0 34.0 +150.0 3.0 +151.0 1.0 +152.0 8.0 +153.0 4.0 +154.0 37.0 +155.0 6.0 +156.0 27.0 +157.0 6.0 +158.0 21.0 +159.0 5.0 +160.0 6.0 +161.0 4.0 +162.0 4.0 +163.0 1.0 +164.0 1.0 +168.0 1.0 +169.0 1.0 +170.0 14.0 +171.0 3.0 +172.0 26.0 +173.0 5.0 +174.0 1000.0 +175.0 275.0 +176.0 137.0 +177.0 17.0 +178.0 3.0 +179.0 1.0 +180.0 0.0 +181.0 0.0 +182.0 1.0 +184.0 2.0 +185.0 1.0 +186.0 12.0 +187.0 4.0 +188.0 5.0 +189.0 2.0 +190.0 1.0 +191.0 1.0 +192.0 0.0 +193.0 0.0 +198.0 0.0 +200.0 98.0 +201.0 21.0 +202.0 14.0 +203.0 7.0 +204.0 5.0 +205.0 3.0 +206.0 2.0 +207.0 1.0 +214.0 1.0 +215.0 0.0 +216.0 2.0 +217.0 6.0 +218.0 2.0 +219.0 1.0 +220.0 0.0 +221.0 8.0 +222.0 2.0 +223.0 1.0 +228.0 31.0 +229.0 7.0 +230.0 11.0 +231.0 2.0 +232.0 1.0 +242.0 0.0 +244.0 28.0 +245.0 6.0 +246.0 4.0 +247.0 1.0 +248.0 0.0 +258.0 0.0 +260.0 11.0 +261.0 3.0 +262.0 2.0 +263.0 0.0 +274.0 1.0 +275.0 1.0 +288.0 1.0 +317.0 1.0 +318.0 67.0 +319.0 22.0 +320.0 10.0 +321.0 3.0 +332.0 0.0 +333.0 5.0 +334.0 2.0 + +RETENTIONINDEX: 1621.76 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +FORMULA: C16H40N2O3Si4 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A164007-101-xxx_NA_1621,76_PRED_VAR5_ALK_Asparagine (4TMS) BP1 +NUM PEAKS: 82 +70.0 41.0 +76.0 32.0 +77.0 35.0 +84.0 33.0 +86.0 27.0 +98.0 31.0 +100.0 291.0 +101.0 42.0 +102.0 22.0 +103.0 45.0 +105.0 15.0 +113.0 17.0 +114.0 206.0 +115.0 81.0 +116.0 57.0 +117.0 38.0 +119.0 12.0 +125.0 14.0 +128.0 22.0 +130.0 59.0 +131.0 97.0 +132.0 59.0 +133.0 92.0 +134.0 16.0 +135.0 37.0 +141.0 88.0 +142.0 34.0 +143.0 16.0 +144.0 10.0 +160.0 8.0 +163.0 27.0 +172.0 154.0 +173.0 30.0 +174.0 65.0 +175.0 19.0 +176.0 11.0 +177.0 7.0 +188.0 1000.0 +189.0 217.0 +190.0 131.0 +191.0 25.0 +192.0 103.0 +193.0 21.0 +199.0 6.0 +200.0 28.0 +202.0 66.0 +203.0 28.0 +204.0 122.0 +205.0 26.0 +206.0 19.0 +207.0 13.0 +213.0 89.0 +214.0 34.0 +215.0 34.0 +216.0 482.0 +217.0 88.0 +218.0 269.0 +219.0 49.0 +220.0 26.0 +221.0 30.0 +222.0 9.0 +225.0 8.0 +231.0 173.0 +232.0 35.0 +233.0 17.0 +241.0 13.0 +243.0 9.0 +260.0 4.0 +262.0 27.0 +263.0 7.0 +290.0 8.0 +292.0 13.0 +301.0 17.0 +303.0 156.0 +304.0 46.0 +305.0 24.0 +306.0 8.0 +330.0 16.0 +331.0 12.0 +405.0 15.0 +420.0 25.0 +421.0 8.0 + +RETENTIONINDEX: 1656.23 +INCHI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +INCHIKEY: PRJKNHOMHKJCEJ-UHFFFAOYSA-N +FORMULA: C11H22N2O2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000953_A165008-101-xxx_NA_1656,23_TRUE_VAR5_ALK_Imidazole-4-acetic acid (2TMS) +NUM PEAKS: 179 +70.0 192.0 +71.0 96.0 +72.0 289.0 +76.0 68.0 +77.0 115.0 +78.0 16.0 +79.0 42.0 +80.0 63.0 +81.0 66.0 +82.0 45.0 +83.0 301.0 +84.0 718.0 +85.0 183.0 +86.0 72.0 +87.0 25.0 +88.0 6.0 +89.0 6.0 +91.0 2.0 +92.0 5.0 +93.0 12.0 +94.0 16.0 +95.0 26.0 +96.0 42.0 +97.0 46.0 +98.0 106.0 +99.0 54.0 +100.0 61.0 +101.0 25.0 +102.0 12.0 +103.0 17.0 +104.0 2.0 +105.0 7.0 +106.0 8.0 +107.0 8.0 +108.0 12.0 +109.0 26.0 +110.0 97.0 +111.0 255.0 +112.0 236.0 +113.0 48.0 +114.0 31.0 +115.0 17.0 +116.0 29.0 +117.0 35.0 +118.0 7.0 +119.0 7.0 +120.0 16.0 +121.0 13.0 +122.0 6.0 +123.0 15.0 +124.0 25.0 +125.0 18.0 +126.0 69.0 +127.0 98.0 +128.0 33.0 +129.0 12.0 +130.0 41.0 +131.0 48.0 +132.0 16.0 +133.0 34.0 +134.0 6.0 +135.0 8.0 +136.0 2.0 +137.0 69.0 +138.0 172.0 +139.0 75.0 +140.0 21.0 +141.0 9.0 +142.0 93.0 +143.0 40.0 +144.0 13.0 +145.0 5.0 +146.0 3.0 +150.0 5.0 +151.0 62.0 +152.0 53.0 +153.0 661.0 +154.0 329.0 +155.0 93.0 +156.0 26.0 +157.0 24.0 +158.0 12.0 +159.0 3.0 +160.0 1.0 +161.0 1.0 +163.0 0.0 +164.0 0.0 +165.0 2.0 +166.0 1.0 +167.0 24.0 +168.0 12.0 +169.0 9.0 +170.0 53.0 +171.0 27.0 +172.0 10.0 +173.0 3.0 +174.0 1.0 +175.0 0.0 +178.0 0.0 +179.0 3.0 +180.0 177.0 +181.0 83.0 +182.0 33.0 +183.0 100.0 +184.0 580.0 +185.0 134.0 +186.0 53.0 +187.0 8.0 +188.0 2.0 +190.0 0.0 +193.0 5.0 +194.0 2.0 +195.0 7.0 +196.0 5.0 +197.0 9.0 +198.0 44.0 +199.0 77.0 +200.0 29.0 +201.0 9.0 +202.0 4.0 +203.0 2.0 +204.0 1.0 +205.0 1.0 +207.0 0.0 +208.0 0.0 +209.0 3.0 +210.0 5.0 +211.0 701.0 +212.0 162.0 +213.0 64.0 +214.0 11.0 +215.0 2.0 +216.0 1.0 +217.0 2.0 +218.0 3.0 +219.0 2.0 +220.0 2.0 +222.0 1.0 +223.0 2.0 +224.0 2.0 +225.0 350.0 +226.0 1000.0 +227.0 316.0 +228.0 107.0 +229.0 22.0 +230.0 4.0 +231.0 1.0 +232.0 0.0 +233.0 0.0 +241.0 4.0 +242.0 2.0 +243.0 2.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +253.0 1.0 +254.0 4.0 +255.0 512.0 +256.0 118.0 +257.0 49.0 +258.0 8.0 +259.0 3.0 +260.0 1.0 +269.0 13.0 +270.0 434.0 +271.0 103.0 +272.0 42.0 +273.0 7.0 +274.0 1.0 +287.0 0.0 +288.0 0.0 +303.0 0.0 +408.0 0.0 +470.0 0.0 +502.0 0.0 +516.0 0.0 +568.0 0.0 + +RETENTIONINDEX: 1662.57 +INCHI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +INCHIKEY: OTCCIMWXFLJLIA-BYPYZUCNSA-N +FORMULA: C15H33NO5Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000970_A166013-101-xxx_NA_1662,57_TRUE_VAR5_ALK_Aspartic acid, N-acetyl- (3TMS) +NUM PEAKS: 209 +70.0 85.0 +72.0 50.0 +77.0 30.0 +78.0 4.0 +79.0 5.0 +81.0 2.0 +82.0 7.0 +83.0 16.0 +84.0 60.0 +85.0 39.0 +86.0 22.0 +87.0 11.0 +89.0 12.0 +90.0 5.0 +91.0 3.0 +92.0 1.0 +93.0 14.0 +94.0 11.0 +95.0 6.0 +96.0 18.0 +97.0 9.0 +98.0 37.0 +99.0 34.0 +100.0 176.0 +101.0 89.0 +102.0 36.0 +103.0 24.0 +104.0 7.0 +105.0 16.0 +106.0 3.0 +107.0 1.0 +108.0 1.0 +109.0 2.0 +110.0 2.0 +111.0 6.0 +112.0 775.0 +113.0 67.0 +114.0 104.0 +115.0 72.0 +116.0 316.0 +117.0 143.0 +118.0 30.0 +119.0 26.0 +120.0 3.0 +121.0 3.0 +123.0 1.0 +125.0 1.0 +126.0 8.0 +127.0 22.0 +128.0 35.0 +129.0 139.0 +130.0 92.0 +131.0 139.0 +132.0 27.0 +133.0 261.0 +134.0 48.0 +135.0 36.0 +136.0 5.0 +138.0 3.0 +139.0 6.0 +140.0 18.0 +141.0 4.0 +142.0 156.0 +143.0 41.0 +144.0 90.0 +145.0 19.0 +146.0 14.0 +150.0 21.0 +151.0 16.0 +152.0 3.0 +153.0 1.0 +154.0 9.0 +155.0 34.0 +156.0 267.0 +157.0 55.0 +158.0 119.0 +159.0 15.0 +161.0 12.0 +162.0 2.0 +163.0 26.0 +164.0 3.0 +165.0 2.0 +167.0 2.0 +168.0 5.0 +169.0 6.0 +170.0 5.0 +171.0 23.0 +172.0 23.0 +173.0 11.0 +174.0 18.0 +175.0 21.0 +176.0 12.0 +177.0 10.0 +179.0 3.0 +180.0 3.0 +182.0 5.0 +183.0 28.0 +184.0 1000.0 +185.0 160.0 +186.0 83.0 +187.0 10.0 +188.0 31.0 +189.0 18.0 +190.0 23.0 +191.0 20.0 +192.0 6.0 +193.0 5.0 +194.0 1.0 +195.0 1.0 +197.0 2.0 +198.0 2.0 +199.0 1.0 +200.0 5.0 +201.0 12.0 +202.0 20.0 +203.0 28.0 +204.0 42.0 +205.0 11.0 +206.0 10.0 +207.0 3.0 +209.0 0.0 +210.0 2.0 +211.0 14.0 +212.0 3.0 +213.0 5.0 +214.0 33.0 +215.0 13.0 +216.0 24.0 +217.0 37.0 +218.0 107.0 +219.0 32.0 +220.0 10.0 +221.0 10.0 +222.0 4.0 +223.0 2.0 +225.0 3.0 +226.0 1.0 +228.0 5.0 +229.0 10.0 +230.0 320.0 +231.0 77.0 +232.0 219.0 +233.0 52.0 +234.0 19.0 +235.0 5.0 +237.0 1.0 +242.0 2.0 +244.0 5.0 +245.0 282.0 +246.0 64.0 +247.0 26.0 +250.0 2.0 +251.0 3.0 +257.0 3.0 +258.0 77.0 +259.0 23.0 +260.0 44.0 +261.0 10.0 +262.0 3.0 +263.0 2.0 +264.0 2.0 +265.0 1.0 +266.0 1.0 +273.0 34.0 +274.0 788.0 +275.0 219.0 +276.0 113.0 +277.0 19.0 +278.0 3.0 +285.0 0.0 +286.0 38.0 +287.0 10.0 +288.0 8.0 +300.0 1.0 +301.0 85.0 +302.0 22.0 +303.0 12.0 +305.0 11.0 +306.0 23.0 +307.0 9.0 +308.0 3.0 +309.0 1.0 +316.0 0.0 +317.0 9.0 +318.0 2.0 +319.0 5.0 +320.0 2.0 +321.0 2.0 +326.0 0.0 +332.0 0.0 +346.0 0.0 +348.0 34.0 +349.0 17.0 +350.0 3.0 +351.0 4.0 +361.0 0.0 +365.0 0.0 +376.0 63.0 +377.0 20.0 +378.0 11.0 +379.0 2.0 +380.0 0.0 +392.0 2.0 +394.0 1.0 +434.0 0.0 +439.0 0.0 +523.0 0.0 +547.0 0.0 +563.0 0.0 + +RETENTIONINDEX: 1662.83 +INCHI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) +INCHIKEY: FFFHZYDWPBMWHY-UHFFFAOYSA-N +FORMULA: C13H33NO2SSi3 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000021_A167001-101-xxx_NA_1662,83_TRUE_VAR5_ALK_Homocysteine (3TMS) +NUM PEAKS: 107 +70.0 19.0 +71.0 12.0 +76.0 26.0 +77.0 121.0 +78.0 10.0 +82.0 21.0 +83.0 13.0 +84.0 24.0 +85.0 15.0 +86.0 27.0 +87.0 12.0 +88.0 8.0 +89.0 33.0 +90.0 19.0 +91.0 44.0 +92.0 9.0 +93.0 19.0 +96.0 4.0 +97.0 7.0 +98.0 71.0 +99.0 15.0 +100.0 217.0 +101.0 48.0 +102.0 29.0 +103.0 58.0 +104.0 8.0 +105.0 15.0 +106.0 4.0 +110.0 3.0 +112.0 25.0 +113.0 7.0 +114.0 78.0 +115.0 30.0 +116.0 10.0 +117.0 26.0 +118.0 19.0 +119.0 234.0 +120.0 26.0 +121.0 22.0 +126.0 17.0 +128.0 1000.0 +129.0 140.0 +130.0 72.0 +131.0 39.0 +132.0 36.0 +133.0 71.0 +134.0 13.0 +135.0 9.0 +140.0 2.0 +142.0 4.0 +144.0 15.0 +145.0 3.0 +146.0 36.0 +150.0 7.0 +151.0 3.0 +156.0 15.0 +157.0 8.0 +158.0 8.0 +159.0 6.0 +160.0 13.0 +161.0 7.0 +162.0 13.0 +163.0 14.0 +164.0 3.0 +165.0 7.0 +172.0 21.0 +173.0 9.0 +174.0 16.0 +175.0 4.0 +176.0 3.0 +186.0 4.0 +188.0 11.0 +189.0 5.0 +190.0 4.0 +191.0 3.0 +200.0 7.0 +202.0 88.0 +203.0 20.0 +204.0 9.0 +216.0 4.0 +218.0 73.0 +219.0 133.0 +220.0 30.0 +221.0 12.0 +230.0 31.0 +231.0 5.0 +232.0 26.0 +234.0 803.0 +235.0 168.0 +236.0 108.0 +237.0 18.0 +238.0 5.0 +245.0 19.0 +246.0 26.0 +247.0 6.0 +248.0 3.0 +261.0 41.0 +262.0 10.0 +263.0 7.0 +308.0 51.0 +309.0 15.0 +310.0 11.0 +336.0 6.0 +351.0 82.0 +352.0 26.0 +353.0 16.0 +354.0 4.0 + +RETENTIONINDEX: 1670.63 +INCHI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +INCHIKEY: XUYPXLNMDZIRQH-LURJTMIESA-N +FORMULA: C13H29NO3SSi2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000972_A167013-101-xxx_NA_1670,63_TRUE_VAR5_ALK_Methionine, N-acetyl- (2TMS) +NUM PEAKS: 200 +70.0 53.0 +71.0 68.0 +72.0 111.0 +76.0 84.0 +77.0 122.0 +78.0 15.0 +79.0 11.0 +80.0 19.0 +81.0 14.0 +82.0 98.0 +83.0 30.0 +84.0 58.0 +85.0 83.0 +86.0 56.0 +87.0 142.0 +88.0 58.0 +89.0 26.0 +90.0 12.0 +91.0 26.0 +92.0 6.0 +93.0 12.0 +94.0 6.0 +95.0 2.0 +96.0 4.0 +97.0 8.0 +98.0 304.0 +99.0 330.0 +100.0 1000.0 +101.0 253.0 +102.0 116.0 +103.0 41.0 +104.0 39.0 +105.0 43.0 +106.0 3.0 +107.0 8.0 +108.0 8.0 +109.0 7.0 +110.0 8.0 +111.0 8.0 +112.0 127.0 +113.0 26.0 +114.0 145.0 +115.0 53.0 +116.0 807.0 +117.0 131.0 +118.0 53.0 +119.0 28.0 +120.0 5.0 +121.0 8.0 +122.0 3.0 +123.0 1.0 +124.0 2.0 +125.0 3.0 +126.0 14.0 +127.0 19.0 +128.0 258.0 +129.0 129.0 +130.0 95.0 +131.0 78.0 +132.0 48.0 +133.0 105.0 +134.0 17.0 +135.0 7.0 +136.0 2.0 +138.0 2.0 +139.0 2.0 +140.0 33.0 +141.0 9.0 +142.0 66.0 +143.0 304.0 +144.0 104.0 +145.0 26.0 +146.0 30.0 +150.0 10.0 +151.0 3.0 +152.0 3.0 +153.0 1.0 +154.0 11.0 +155.0 8.0 +156.0 320.0 +157.0 61.0 +158.0 76.0 +159.0 12.0 +160.0 37.0 +161.0 18.0 +162.0 9.0 +163.0 22.0 +164.0 3.0 +165.0 3.0 +168.0 1.0 +169.0 2.0 +170.0 219.0 +171.0 899.0 +172.0 197.0 +173.0 79.0 +174.0 91.0 +175.0 18.0 +176.0 59.0 +177.0 18.0 +178.0 7.0 +179.0 6.0 +182.0 1.0 +183.0 1.0 +184.0 416.0 +185.0 63.0 +186.0 37.0 +187.0 9.0 +188.0 10.0 +189.0 67.0 +190.0 15.0 +191.0 5.0 +196.0 1.0 +197.0 2.0 +198.0 7.0 +199.0 8.0 +200.0 49.0 +201.0 6.0 +202.0 61.0 +203.0 17.0 +204.0 8.0 +205.0 6.0 +207.0 2.0 +212.0 2.0 +213.0 3.0 +214.0 3.0 +215.0 2.0 +216.0 3.0 +217.0 7.0 +218.0 158.0 +219.0 25.0 +220.0 16.0 +221.0 1.0 +222.0 2.0 +223.0 2.0 +224.0 4.0 +225.0 2.0 +226.0 1.0 +227.0 4.0 +228.0 2.0 +229.0 2.0 +230.0 16.0 +231.0 2.0 +232.0 11.0 +233.0 1.0 +234.0 3.0 +235.0 3.0 +236.0 3.0 +237.0 1.0 +238.0 3.0 +239.0 1.0 +244.0 67.0 +245.0 24.0 +246.0 15.0 +247.0 5.0 +248.0 6.0 +250.0 19.0 +251.0 7.0 +252.0 3.0 +253.0 3.0 +259.0 0.0 +260.0 6.0 +261.0 476.0 +262.0 106.0 +263.0 52.0 +264.0 9.0 +265.0 2.0 +267.0 1.0 +274.0 209.0 +275.0 50.0 +276.0 19.0 +277.0 4.0 +278.0 1.0 +279.0 9.0 +280.0 1.0 +281.0 1.0 +288.0 4.0 +289.0 4.0 +292.0 72.0 +293.0 25.0 +294.0 12.0 +295.0 6.0 +296.0 3.0 +302.0 0.0 +310.0 4.0 +311.0 3.0 +312.0 5.0 +314.0 3.0 +319.0 3.0 +320.0 72.0 +321.0 21.0 +322.0 11.0 +323.0 5.0 +329.0 0.0 +335.0 5.0 +336.0 1.0 +337.0 3.0 +339.0 1.0 +368.0 2.0 +429.0 2.0 +575.0 1.0 + +RETENTIONINDEX: 1666.44 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +FORMULA: C13H32N2O3Si3 +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A168001-101-xxx_NA_1666,44_TRUE_VAR5_ALK_Asparagine (3TMS) +NUM PEAKS: 110 +70.0 50.0 +71.0 20.0 +72.0 111.0 +76.0 49.0 +77.0 47.0 +79.0 18.0 +82.0 5.0 +83.0 8.0 +84.0 26.0 +85.0 15.0 +86.0 30.0 +87.0 14.0 +88.0 7.0 +89.0 13.0 +90.0 16.0 +91.0 6.0 +97.0 3.0 +98.0 28.0 +99.0 14.0 +100.0 249.0 +101.0 34.0 +102.0 33.0 +103.0 40.0 +104.0 6.0 +105.0 10.0 +113.0 8.0 +114.0 63.0 +115.0 75.0 +116.0 1000.0 +117.0 134.0 +118.0 56.0 +119.0 12.0 +125.0 22.0 +126.0 6.0 +127.0 6.0 +128.0 49.0 +129.0 22.0 +130.0 66.0 +131.0 172.0 +132.0 492.0 +133.0 130.0 +134.0 34.0 +135.0 10.0 +140.0 7.0 +141.0 277.0 +142.0 53.0 +143.0 28.0 +144.0 38.0 +145.0 7.0 +146.0 18.0 +150.0 7.0 +153.0 5.0 +156.0 4.0 +157.0 4.0 +158.0 11.0 +159.0 105.0 +160.0 16.0 +161.0 8.0 +163.0 6.0 +169.0 22.0 +170.0 6.0 +171.0 8.0 +172.0 33.0 +173.0 8.0 +174.0 23.0 +175.0 5.0 +176.0 6.0 +177.0 3.0 +186.0 5.0 +188.0 322.0 +189.0 61.0 +190.0 50.0 +191.0 9.0 +192.0 3.0 +199.0 10.0 +200.0 4.0 +201.0 5.0 +202.0 99.0 +203.0 27.0 +204.0 35.0 +205.0 8.0 +206.0 8.0 +213.0 22.0 +214.0 11.0 +215.0 48.0 +216.0 35.0 +217.0 19.0 +218.0 109.0 +219.0 20.0 +220.0 10.0 +229.0 8.0 +231.0 446.0 +232.0 97.0 +233.0 42.0 +234.0 6.0 +242.0 8.0 +243.0 29.0 +244.0 12.0 +245.0 12.0 +246.0 3.0 +258.0 89.0 +259.0 24.0 +260.0 10.0 +262.0 6.0 +316.0 15.0 +317.0 5.0 +333.0 25.0 +334.0 7.0 +348.0 22.0 +349.0 7.0 + +RETENTIONINDEX: 1669.99 +INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) +INCHIKEY: UKAUYVFTDYCKQA-UHFFFAOYSA-N +FORMULA: C16H41NO3Si4 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000019_A168006-101-xxx_NA_1669,99_TRUE_VAR5_ALK_Homoserine (4TMS) +NUM PEAKS: 78 +70.0 30.0 +71.0 23.0 +72.0 91.0 +83.0 11.0 +84.0 29.0 +85.0 26.0 +86.0 32.0 +87.0 38.0 +98.0 38.0 +100.0 206.0 +101.0 123.0 +102.0 24.0 +103.0 418.0 +104.0 29.0 +105.0 20.0 +112.0 136.0 +113.0 23.0 +114.0 40.0 +115.0 26.0 +117.0 35.0 +119.0 16.0 +126.0 29.0 +128.0 572.0 +129.0 120.0 +130.0 110.0 +131.0 171.0 +132.0 27.0 +133.0 172.0 +134.0 23.0 +135.0 12.0 +146.0 25.0 +150.0 7.0 +156.0 10.0 +158.0 16.0 +172.0 148.0 +173.0 27.0 +174.0 48.0 +175.0 15.0 +177.0 12.0 +186.0 22.0 +188.0 9.0 +191.0 18.0 +200.0 280.0 +201.0 54.0 +202.0 128.0 +203.0 22.0 +204.0 16.0 +205.0 7.0 +216.0 38.0 +217.0 10.0 +218.0 17.0 +221.0 32.0 +222.0 9.0 +230.0 22.0 +246.0 24.0 +247.0 7.0 +248.0 22.0 +249.0 7.0 +260.0 8.0 +265.0 4.0 +274.0 48.0 +275.0 17.0 +276.0 21.0 +277.0 5.0 +288.0 9.0 +290.0 1000.0 +291.0 329.0 +292.0 139.0 +293.0 26.0 +294.0 7.0 +304.0 15.0 +364.0 138.0 +365.0 51.0 +366.0 29.0 +367.0 8.0 +392.0 37.0 +393.0 16.0 +394.0 7.0 + +RETENTIONINDEX: 1704.63 +INCHI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) +INCHIKEY: YQGDEPYYFWUPGO-UHFFFAOYSA-N +FORMULA: C16H41NO3Si4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000664_A168013-101-xxx_NA_1704,63_TRUE_VAR5_ALK_Butanoic acid, 4-amino-3-hydroxy- (4TMS) +NUM PEAKS: 191 +70.0 12.0 +71.0 12.0 +72.0 31.0 +76.0 17.0 +77.0 12.0 +78.0 0.0 +80.0 1.0 +81.0 0.0 +82.0 5.0 +83.0 4.0 +84.0 8.0 +85.0 13.0 +86.0 309.0 +87.0 35.0 +88.0 13.0 +89.0 5.0 +90.0 1.0 +91.0 1.0 +92.0 0.0 +93.0 0.0 +94.0 0.0 +95.0 0.0 +96.0 1.0 +97.0 2.0 +98.0 4.0 +99.0 12.0 +100.0 148.0 +101.0 50.0 +102.0 25.0 +103.0 15.0 +104.0 3.0 +105.0 4.0 +106.0 0.0 +107.0 0.0 +108.0 0.0 +109.0 0.0 +110.0 2.0 +111.0 1.0 +112.0 19.0 +113.0 10.0 +114.0 38.0 +115.0 15.0 +116.0 20.0 +117.0 34.0 +118.0 7.0 +119.0 12.0 +120.0 2.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 1.0 +126.0 4.0 +127.0 2.0 +128.0 20.0 +129.0 21.0 +130.0 58.0 +131.0 52.0 +132.0 16.0 +133.0 79.0 +134.0 12.0 +135.0 7.0 +136.0 1.0 +137.0 0.0 +138.0 0.0 +139.0 2.0 +140.0 19.0 +141.0 3.0 +142.0 3.0 +143.0 7.0 +144.0 12.0 +145.0 5.0 +146.0 16.0 +150.0 4.0 +151.0 2.0 +152.0 1.0 +153.0 0.0 +154.0 4.0 +155.0 5.0 +156.0 68.0 +157.0 11.0 +158.0 15.0 +159.0 5.0 +160.0 4.0 +161.0 2.0 +162.0 0.0 +163.0 1.0 +164.0 0.0 +168.0 0.0 +169.0 0.0 +170.0 2.0 +171.0 1.0 +172.0 13.0 +173.0 5.0 +174.0 1000.0 +175.0 209.0 +176.0 94.0 +177.0 12.0 +178.0 2.0 +179.0 0.0 +180.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 2.0 +185.0 1.0 +186.0 3.0 +187.0 2.0 +188.0 17.0 +189.0 7.0 +190.0 5.0 +191.0 4.0 +192.0 1.0 +193.0 0.0 +196.0 0.0 +198.0 1.0 +199.0 0.0 +200.0 7.0 +201.0 2.0 +202.0 5.0 +203.0 4.0 +204.0 5.0 +205.0 3.0 +206.0 1.0 +207.0 1.0 +208.0 0.0 +212.0 1.0 +213.0 1.0 +214.0 18.0 +215.0 5.0 +216.0 3.0 +217.0 11.0 +218.0 4.0 +219.0 2.0 +220.0 1.0 +221.0 9.0 +222.0 2.0 +223.0 1.0 +226.0 0.0 +227.0 1.0 +228.0 14.0 +229.0 3.0 +230.0 12.0 +231.0 9.0 +232.0 3.0 +233.0 2.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 2.0 +245.0 1.0 +246.0 1.0 +247.0 0.0 +248.0 0.0 +250.0 0.0 +258.0 0.0 +260.0 1.0 +261.0 0.0 +262.0 1.0 +263.0 0.0 +272.0 0.0 +274.0 2.0 +275.0 1.0 +276.0 1.0 +277.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +291.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 28.0 +303.0 8.0 +304.0 4.0 +305.0 1.0 +306.0 2.0 +307.0 1.0 +308.0 0.0 +316.0 0.0 +317.0 1.0 +318.0 1.0 +319.0 0.0 +320.0 0.0 +391.0 1.0 +392.0 14.0 +393.0 6.0 +394.0 3.0 +395.0 1.0 +396.0 0.0 + +RETENTIONINDEX: 1690.12 +INCHI: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 +INCHIKEY: LQXVFWRQNMEDEE-OVEKKEMJSA-N +FORMULA: C17H42O5Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000583_A169002-101-xxx_NA_1690,12_PRED_VAR5_ALK_Xylulose (4TMS) +NUM PEAKS: 76 +70.0 4.0 +71.0 6.0 +76.0 6.0 +83.0 4.0 +85.0 4.0 +87.0 10.0 +88.0 10.0 +89.0 39.0 +97.0 12.0 +99.0 8.0 +101.0 31.0 +103.0 1000.0 +104.0 93.0 +105.0 41.0 +106.0 4.0 +113.0 8.0 +115.0 14.0 +117.0 275.0 +118.0 23.0 +119.0 21.0 +120.0 4.0 +129.0 267.0 +130.0 27.0 +131.0 49.0 +133.0 154.0 +134.0 16.0 +135.0 14.0 +143.0 35.0 +144.0 4.0 +145.0 8.0 +150.0 8.0 +151.0 8.0 +157.0 12.0 +163.0 16.0 +169.0 12.0 +171.0 8.0 +175.0 21.0 +176.0 4.0 +177.0 8.0 +189.0 91.0 +190.0 56.0 +191.0 78.0 +192.0 14.0 +193.0 8.0 +203.0 33.0 +204.0 207.0 +205.0 217.0 +206.0 47.0 +207.0 25.0 +215.0 16.0 +217.0 467.0 +218.0 128.0 +219.0 51.0 +220.0 6.0 +221.0 21.0 +231.0 10.0 +233.0 12.0 +234.0 185.0 +235.0 41.0 +236.0 19.0 +243.0 80.0 +244.0 16.0 +245.0 19.0 +277.0 49.0 +278.0 10.0 +279.0 8.0 +291.0 19.0 +305.0 21.0 +306.0 283.0 +307.0 213.0 +308.0 78.0 +309.0 27.0 +310.0 4.0 +333.0 31.0 +334.0 8.0 +335.0 6.0 + +RETENTIONINDEX: 1702.95 +INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +INCHIKEY: KDXKERNSBIXSRK-YFKPBYRVSA-N +FORMULA: C15H38N2O2Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000014_A170007-101-xxx_NA_1702,95_PRED_VAR5_ALK_Lysine (3TMS) (Derivate not found) +NUM PEAKS: 84 +70.0 13.0 +71.0 8.0 +72.0 26.0 +76.0 9.0 +77.0 5.0 +80.0 3.0 +82.0 20.0 +83.0 6.0 +84.0 1000.0 +85.0 68.0 +86.0 23.0 +87.0 8.0 +88.0 26.0 +89.0 5.0 +90.0 4.0 +94.0 5.0 +97.0 3.0 +98.0 11.0 +99.0 5.0 +100.0 79.0 +101.0 13.0 +102.0 130.0 +103.0 23.0 +104.0 8.0 +111.0 2.0 +112.0 9.0 +113.0 4.0 +114.0 21.0 +115.0 31.0 +116.0 12.0 +117.0 11.0 +118.0 4.0 +119.0 3.0 +126.0 5.0 +127.0 2.0 +128.0 57.0 +129.0 11.0 +130.0 30.0 +131.0 18.0 +132.0 14.0 +133.0 22.0 +134.0 4.0 +135.0 2.0 +139.0 1.0 +140.0 8.0 +141.0 4.0 +142.0 15.0 +143.0 10.0 +144.0 16.0 +145.0 3.0 +146.0 11.0 +154.0 12.0 +155.0 7.0 +156.0 237.0 +157.0 37.0 +158.0 16.0 +160.0 2.0 +162.0 8.0 +163.0 2.0 +167.0 9.0 +168.0 10.0 +169.0 2.0 +171.0 2.0 +172.0 3.0 +174.0 4.0 +182.0 1.0 +183.0 6.0 +184.0 2.0 +191.0 4.0 +214.0 2.0 +215.0 3.0 +216.0 2.0 +217.0 2.0 +218.0 12.0 +219.0 4.0 +230.0 41.0 +231.0 8.0 +232.0 4.0 +257.0 8.0 +258.0 15.0 +259.0 3.0 +362.0 18.0 +363.0 7.0 +364.0 3.0 + +RETENTIONINDEX: 1704.02 +INCHI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +INCHIKEY: XUYPXLNMDZIRQH-LURJTMIESA-N +FORMULA: C10H21NO3SSi +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000972_A170012-101-xxx_NA_1704,02_TRUE_VAR5_ALK_Methionine, N-acetyl- (1TMS) +NUM PEAKS: 207 +70.0 20.0 +71.0 94.0 +72.0 34.0 +76.0 59.0 +77.0 74.0 +78.0 7.0 +79.0 10.0 +80.0 6.0 +81.0 4.0 +82.0 26.0 +83.0 19.0 +84.0 42.0 +85.0 34.0 +86.0 43.0 +87.0 74.0 +88.0 53.0 +89.0 15.0 +90.0 5.0 +91.0 34.0 +92.0 4.0 +93.0 8.0 +94.0 1.0 +95.0 3.0 +96.0 3.0 +97.0 13.0 +98.0 112.0 +99.0 1000.0 +100.0 84.0 +101.0 19.0 +102.0 42.0 +103.0 20.0 +104.0 287.0 +105.0 30.0 +106.0 14.0 +107.0 5.0 +108.0 1.0 +109.0 1.0 +110.0 1.0 +111.0 3.0 +112.0 225.0 +113.0 18.0 +114.0 26.0 +115.0 14.0 +116.0 190.0 +117.0 42.0 +118.0 19.0 +119.0 6.0 +120.0 2.0 +121.0 2.0 +122.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 26.0 +126.0 23.0 +127.0 4.0 +128.0 13.0 +129.0 31.0 +130.0 138.0 +131.0 103.0 +132.0 19.0 +133.0 6.0 +134.0 1.0 +135.0 2.0 +136.0 0.0 +137.0 0.0 +138.0 1.0 +139.0 0.0 +140.0 3.0 +141.0 1.0 +142.0 27.0 +143.0 11.0 +144.0 29.0 +145.0 15.0 +146.0 94.0 +150.0 1.0 +151.0 0.0 +152.0 0.0 +153.0 0.0 +154.0 2.0 +155.0 2.0 +156.0 13.0 +157.0 4.0 +158.0 55.0 +159.0 9.0 +160.0 47.0 +161.0 8.0 +162.0 3.0 +163.0 1.0 +164.0 0.0 +165.0 1.0 +166.0 0.0 +167.0 0.0 +168.0 0.0 +169.0 0.0 +170.0 1.0 +171.0 11.0 +172.0 51.0 +173.0 42.0 +174.0 13.0 +175.0 4.0 +176.0 2.0 +177.0 1.0 +178.0 7.0 +179.0 1.0 +180.0 1.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 4.0 +185.0 1.0 +186.0 2.0 +187.0 2.0 +188.0 2.0 +189.0 374.0 +190.0 50.0 +191.0 18.0 +192.0 2.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 0.0 +200.0 43.0 +201.0 6.0 +202.0 55.0 +203.0 8.0 +204.0 3.0 +205.0 1.0 +206.0 2.0 +207.0 18.0 +208.0 3.0 +209.0 2.0 +210.0 0.0 +214.0 0.0 +215.0 1.0 +216.0 5.0 +217.0 1.0 +218.0 1.0 +219.0 0.0 +220.0 12.0 +221.0 3.0 +222.0 1.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +244.0 0.0 +245.0 1.0 +246.0 0.0 +247.0 0.0 +248.0 28.0 +249.0 4.0 +250.0 2.0 +251.0 0.0 +255.0 0.0 +256.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 21.0 +264.0 4.0 +265.0 2.0 +266.0 0.0 +270.0 0.0 +295.0 0.0 +303.0 0.0 +315.0 0.0 +324.0 0.0 +340.0 0.0 +376.0 0.0 +380.0 0.0 +397.0 0.0 +410.0 0.0 +424.0 0.0 +425.0 0.0 +432.0 0.0 +440.0 0.0 +441.0 0.0 +445.0 0.0 +446.0 0.0 +454.0 0.0 +456.0 0.0 +469.0 0.0 +474.0 0.0 +476.0 0.0 +478.0 0.0 +540.0 0.0 +559.0 0.0 +567.0 0.0 +585.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1694.65 +INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? +INCHIKEY: HEBKCHPVOIAQTA-NGQZWQHPSA-N +FORMULA: C20H52O5Si5 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000057_A171001-101-xxx_NA_1694,65_TRUE_VAR5_ALK_Xylitol (5TMS) +NUM PEAKS: 117 +70.0 7.0 +71.0 9.0 +72.0 58.0 +76.0 16.0 +77.0 23.0 +81.0 22.0 +83.0 22.0 +85.0 11.0 +86.0 4.0 +87.0 19.0 +88.0 16.0 +89.0 71.0 +90.0 7.0 +91.0 3.0 +97.0 13.0 +99.0 11.0 +101.0 101.0 +102.0 18.0 +103.0 956.0 +104.0 94.0 +105.0 44.0 +106.0 3.0 +111.0 8.0 +113.0 17.0 +114.0 5.0 +115.0 19.0 +116.0 49.0 +117.0 319.0 +118.0 32.0 +119.0 31.0 +120.0 3.0 +127.0 6.0 +129.0 411.0 +130.0 52.0 +131.0 93.0 +132.0 14.0 +133.0 202.0 +134.0 28.0 +135.0 17.0 +141.0 3.0 +142.0 5.0 +143.0 33.0 +144.0 6.0 +145.0 16.0 +146.0 4.0 +150.0 14.0 +151.0 5.0 +153.0 4.0 +155.0 12.0 +156.0 4.0 +157.0 69.0 +158.0 8.0 +159.0 8.0 +161.0 9.0 +163.0 19.0 +164.0 7.0 +169.0 16.0 +170.0 7.0 +171.0 10.0 +173.0 3.0 +175.0 24.0 +176.0 4.0 +177.0 14.0 +178.0 3.0 +189.0 128.0 +190.0 32.0 +191.0 102.0 +192.0 18.0 +193.0 13.0 +201.0 3.0 +203.0 49.0 +204.0 123.0 +205.0 355.0 +206.0 70.0 +207.0 39.0 +208.0 5.0 +215.0 6.0 +216.0 3.0 +217.0 1000.0 +218.0 243.0 +219.0 106.0 +220.0 20.0 +221.0 36.0 +222.0 10.0 +223.0 4.0 +229.0 26.0 +230.0 7.0 +231.0 6.0 +242.0 4.0 +243.0 85.0 +244.0 18.0 +245.0 11.0 +246.0 4.0 +247.0 3.0 +277.0 60.0 +278.0 23.0 +279.0 11.0 +291.0 18.0 +292.0 5.0 +293.0 3.0 +305.0 9.0 +306.0 18.0 +307.0 210.0 +308.0 61.0 +309.0 30.0 +310.0 5.0 +317.0 32.0 +318.0 12.0 +319.0 191.0 +320.0 58.0 +321.0 28.0 +322.0 6.0 +332.0 27.0 +333.0 10.0 +334.0 7.0 +395.0 9.0 +422.0 6.0 + +RETENTIONINDEX: 1698.82 +INCHI: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) +INCHIKEY: TYFQFVWCELRYAO-UHFFFAOYSA-N +FORMULA: C14H30O4Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000229_A171007-101-xxx_NA_1698,82_TRUE_VAR5_ALK_Suberic acid (2TMS) +NUM PEAKS: 102 +70.0 55.0 +71.0 44.0 +72.0 359.0 +76.0 354.0 +77.0 232.0 +78.0 21.0 +79.0 188.0 +80.0 17.0 +81.0 84.0 +82.0 69.0 +83.0 598.0 +84.0 64.0 +85.0 110.0 +86.0 104.0 +87.0 45.0 +88.0 44.0 +89.0 82.0 +91.0 79.0 +93.0 507.0 +94.0 71.0 +95.0 508.0 +97.0 574.0 +98.0 44.0 +99.0 114.0 +101.0 95.0 +102.0 20.0 +103.0 85.0 +105.0 23.0 +109.0 192.0 +110.0 160.0 +111.0 216.0 +112.0 21.0 +113.0 32.0 +115.0 58.0 +116.0 195.0 +117.0 955.0 +118.0 91.0 +119.0 62.0 +121.0 180.0 +122.0 18.0 +127.0 23.0 +129.0 875.0 +130.0 142.0 +131.0 119.0 +132.0 87.0 +133.0 212.0 +134.0 34.0 +135.0 27.0 +138.0 606.0 +139.0 775.0 +140.0 67.0 +141.0 38.0 +142.0 17.0 +143.0 115.0 +144.0 46.0 +145.0 103.0 +150.0 128.0 +151.0 77.0 +155.0 59.0 +156.0 22.0 +157.0 80.0 +158.0 24.0 +159.0 29.0 +163.0 10.0 +167.0 11.0 +169.0 1000.0 +170.0 154.0 +171.0 186.0 +172.0 43.0 +173.0 20.0 +174.0 27.0 +183.0 17.0 +185.0 204.0 +187.0 936.0 +188.0 127.0 +189.0 59.0 +191.0 70.0 +192.0 13.0 +200.0 75.0 +201.0 19.0 +203.0 36.0 +204.0 270.0 +205.0 62.0 +206.0 24.0 +211.0 93.0 +212.0 16.0 +213.0 165.0 +214.0 28.0 +215.0 13.0 +217.0 324.0 +218.0 71.0 +219.0 31.0 +228.0 43.0 +229.0 38.0 +231.0 38.0 +243.0 30.0 +259.0 68.0 +260.0 15.0 +276.0 13.0 +303.0 454.0 +304.0 111.0 +305.0 47.0 + +RETENTIONINDEX: 1707.57 +INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 +INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N +FORMULA: C20H52O5Si5 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000588_A171012-101-xxx_NA_1707,57_TRUE_VAR5_ALK_Arabitol (5TMS) +NUM PEAKS: 57 +89.0 57.0 +101.0 56.0 +103.0 842.0 +104.0 78.0 +105.0 38.0 +113.0 19.0 +117.0 250.0 +119.0 26.0 +129.0 353.0 +130.0 44.0 +131.0 76.0 +133.0 142.0 +134.0 24.0 +143.0 31.0 +150.0 10.0 +155.0 13.0 +157.0 44.0 +163.0 12.0 +173.0 10.0 +175.0 20.0 +177.0 15.0 +189.0 147.0 +190.0 30.0 +191.0 91.0 +192.0 16.0 +193.0 18.0 +203.0 79.0 +204.0 168.0 +205.0 391.0 +206.0 81.0 +207.0 39.0 +208.0 11.0 +217.0 1000.0 +218.0 233.0 +219.0 86.0 +221.0 32.0 +222.0 6.0 +229.0 23.0 +243.0 79.0 +244.0 16.0 +277.0 58.0 +278.0 22.0 +291.0 21.0 +292.0 5.0 +305.0 12.0 +306.0 21.0 +307.0 233.0 +308.0 65.0 +309.0 33.0 +310.0 6.0 +317.0 32.0 +319.0 197.0 +320.0 63.0 +321.0 25.0 +332.0 25.0 +333.0 10.0 +395.0 9.0 + +RETENTIONINDEX: 1707.41 +INCHI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 +INCHIKEY: PNNNRSAQSRJVSB-BXKVDMCESA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000590_A172002-101-xxx_NA_1707,41_TRUE_VAR5_ALK_Rhamnose (1MEOX) (4TMS) MP +NUM PEAKS: 134 +70.0 5.0 +71.0 9.0 +72.0 19.0 +76.0 9.0 +77.0 6.0 +79.0 5.0 +80.0 3.0 +81.0 2.0 +82.0 6.0 +84.0 4.0 +85.0 7.0 +86.0 7.0 +87.0 7.0 +88.0 3.0 +89.0 44.0 +90.0 5.0 +91.0 5.0 +98.0 3.0 +99.0 7.0 +100.0 30.0 +101.0 21.0 +102.0 11.0 +103.0 27.0 +104.0 3.0 +105.0 28.0 +106.0 3.0 +107.0 1.0 +108.0 3.0 +111.0 2.0 +112.0 3.0 +113.0 5.0 +114.0 16.0 +115.0 21.0 +116.0 10.0 +117.0 1000.0 +118.0 119.0 +119.0 50.0 +120.0 3.0 +126.0 2.0 +127.0 7.0 +128.0 7.0 +129.0 71.0 +130.0 24.0 +131.0 65.0 +132.0 11.0 +133.0 58.0 +134.0 9.0 +135.0 6.0 +140.0 2.0 +141.0 3.0 +142.0 7.0 +143.0 17.0 +144.0 3.0 +145.0 7.0 +146.0 2.0 +150.0 4.0 +151.0 2.0 +154.0 1.0 +155.0 2.0 +156.0 2.0 +157.0 3.0 +158.0 4.0 +159.0 2.0 +160.0 233.0 +161.0 80.0 +162.0 17.0 +163.0 15.0 +164.0 2.0 +171.0 3.0 +172.0 4.0 +173.0 5.0 +175.0 3.0 +177.0 3.0 +182.0 3.0 +183.0 2.0 +186.0 3.0 +188.0 3.0 +189.0 21.0 +190.0 6.0 +191.0 21.0 +192.0 4.0 +193.0 3.0 +200.0 2.0 +201.0 17.0 +202.0 4.0 +203.0 30.0 +204.0 27.0 +205.0 10.0 +206.0 4.0 +207.0 3.0 +212.0 1.0 +214.0 3.0 +215.0 3.0 +216.0 12.0 +217.0 26.0 +218.0 10.0 +219.0 46.0 +220.0 10.0 +221.0 9.0 +222.0 2.0 +228.0 6.0 +229.0 3.0 +230.0 3.0 +231.0 23.0 +232.0 9.0 +233.0 29.0 +234.0 15.0 +235.0 4.0 +244.0 6.0 +245.0 2.0 +246.0 5.0 +256.0 8.0 +260.0 7.0 +262.0 5.0 +271.0 3.0 +274.0 12.0 +275.0 4.0 +277.0 143.0 +278.0 39.0 +279.0 19.0 +280.0 4.0 +291.0 8.0 +292.0 2.0 +293.0 6.0 +294.0 2.0 +302.0 3.0 +305.0 7.0 +306.0 3.0 +321.0 35.0 +322.0 12.0 +323.0 6.0 +345.0 4.0 +364.0 7.0 +365.0 4.0 + +RETENTIONINDEX: 1729.02 +INCHI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) +INCHIKEY: OXTNCQMOKLOUAM-UHFFFAOYSA-N +FORMULA: C15H33NO5Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000468_A172014-101-xxx_NA_1729,02_TRUE_VAR5_ALK_Glutaric acid, 3-oxo- (1MEOX) (3TMS) +NUM PEAKS: 293 +70.0 67.0 +71.0 45.0 +72.0 297.0 +76.0 77.0 +77.0 61.0 +80.0 86.0 +81.0 230.0 +82.0 60.0 +83.0 46.0 +84.0 144.0 +85.0 65.0 +86.0 51.0 +88.0 49.0 +89.0 737.0 +90.0 69.0 +91.0 46.0 +92.0 4.0 +93.0 8.0 +94.0 14.0 +95.0 13.0 +96.0 20.0 +97.0 51.0 +98.0 102.0 +99.0 115.0 +100.0 101.0 +101.0 92.0 +102.0 121.0 +103.0 122.0 +104.0 26.0 +105.0 35.0 +106.0 5.0 +107.0 4.0 +108.0 36.0 +109.0 22.0 +110.0 60.0 +111.0 63.0 +112.0 92.0 +113.0 42.0 +114.0 28.0 +115.0 79.0 +116.0 156.0 +117.0 175.0 +118.0 32.0 +119.0 43.0 +120.0 6.0 +121.0 2.0 +122.0 5.0 +123.0 3.0 +124.0 21.0 +125.0 18.0 +126.0 103.0 +127.0 41.0 +128.0 22.0 +129.0 183.0 +130.0 50.0 +131.0 223.0 +132.0 47.0 +133.0 416.0 +134.0 63.0 +135.0 38.0 +136.0 5.0 +137.0 3.0 +138.0 6.0 +139.0 1000.0 +140.0 174.0 +141.0 39.0 +142.0 146.0 +143.0 173.0 +144.0 41.0 +145.0 19.0 +146.0 25.0 +150.0 28.0 +151.0 11.0 +152.0 8.0 +153.0 6.0 +154.0 48.0 +155.0 13.0 +156.0 33.0 +157.0 36.0 +158.0 42.0 +159.0 31.0 +160.0 9.0 +161.0 32.0 +162.0 34.0 +163.0 106.0 +164.0 19.0 +165.0 12.0 +166.0 3.0 +167.0 2.0 +168.0 13.0 +169.0 14.0 +170.0 522.0 +171.0 114.0 +172.0 109.0 +173.0 58.0 +174.0 25.0 +175.0 10.0 +176.0 7.0 +177.0 16.0 +178.0 5.0 +179.0 3.0 +180.0 42.0 +181.0 8.0 +182.0 36.0 +183.0 16.0 +184.0 20.0 +185.0 6.0 +186.0 22.0 +187.0 8.0 +188.0 22.0 +189.0 73.0 +190.0 23.0 +191.0 22.0 +192.0 5.0 +193.0 3.0 +194.0 1.0 +195.0 2.0 +196.0 5.0 +197.0 120.0 +198.0 96.0 +199.0 20.0 +200.0 37.0 +201.0 39.0 +202.0 20.0 +203.0 7.0 +204.0 132.0 +205.0 42.0 +206.0 18.0 +207.0 9.0 +208.0 2.0 +209.0 1.0 +210.0 2.0 +211.0 1.0 +212.0 5.0 +213.0 11.0 +214.0 135.0 +215.0 40.0 +216.0 19.0 +217.0 21.0 +218.0 10.0 +219.0 29.0 +220.0 35.0 +221.0 28.0 +222.0 9.0 +223.0 4.0 +224.0 1.0 +225.0 1.0 +226.0 8.0 +227.0 6.0 +228.0 269.0 +229.0 240.0 +230.0 84.0 +231.0 29.0 +232.0 19.0 +233.0 6.0 +234.0 2.0 +235.0 6.0 +236.0 2.0 +237.0 1.0 +238.0 1.0 +240.0 4.0 +241.0 5.0 +242.0 28.0 +243.0 13.0 +244.0 40.0 +245.0 17.0 +246.0 13.0 +247.0 6.0 +248.0 3.0 +249.0 1.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +254.0 2.0 +255.0 3.0 +256.0 29.0 +257.0 11.0 +258.0 8.0 +259.0 3.0 +260.0 254.0 +261.0 59.0 +262.0 27.0 +263.0 5.0 +264.0 1.0 +268.0 0.0 +269.0 1.0 +270.0 69.0 +271.0 18.0 +272.0 32.0 +273.0 8.0 +274.0 6.0 +275.0 3.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 0.0 +284.0 0.0 +286.0 20.0 +287.0 8.0 +288.0 7.0 +289.0 3.0 +290.0 2.0 +291.0 1.0 +292.0 1.0 +293.0 1.0 +294.0 1.0 +296.0 0.0 +297.0 0.0 +299.0 0.0 +300.0 3.0 +301.0 122.0 +302.0 38.0 +303.0 24.0 +304.0 11.0 +305.0 4.0 +306.0 2.0 +307.0 1.0 +308.0 1.0 +309.0 1.0 +310.0 1.0 +311.0 1.0 +313.0 1.0 +314.0 1.0 +315.0 1.0 +316.0 5.0 +317.0 4.0 +318.0 6.0 +319.0 3.0 +320.0 1.0 +321.0 1.0 +322.0 1.0 +323.0 1.0 +324.0 1.0 +325.0 1.0 +326.0 1.0 +327.0 1.0 +328.0 1.0 +329.0 1.0 +330.0 3.0 +331.0 2.0 +332.0 3.0 +333.0 2.0 +334.0 3.0 +335.0 2.0 +336.0 1.0 +337.0 1.0 +338.0 1.0 +340.0 1.0 +341.0 1.0 +342.0 1.0 +343.0 1.0 +344.0 10.0 +345.0 11.0 +346.0 22.0 +347.0 9.0 +348.0 5.0 +349.0 2.0 +350.0 1.0 +351.0 1.0 +353.0 0.0 +355.0 0.0 +357.0 0.0 +358.0 1.0 +359.0 1.0 +360.0 26.0 +361.0 13.0 +362.0 6.0 +363.0 1.0 +365.0 0.0 +366.0 0.0 +368.0 0.0 +375.0 2.0 +376.0 59.0 +377.0 23.0 +378.0 11.0 +379.0 2.0 +380.0 1.0 +382.0 0.0 +384.0 0.0 +385.0 0.0 +387.0 0.0 +390.0 7.0 +391.0 207.0 +392.0 73.0 +393.0 36.0 +394.0 9.0 +395.0 2.0 +396.0 0.0 +398.0 0.0 +401.0 0.0 +402.0 0.0 +417.0 0.0 +559.0 0.0 + +RETENTIONINDEX: 1712.74 +INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- +INCHIKEY: HEBKCHPVOIAQTA-ZXFHETKHSA-N +FORMULA: C20H52O5Si5 +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000155_A173001-101-xxx_NA_1712,74_TRUE_VAR5_ALK_Ribitol (5TMS) +NUM PEAKS: 94 +71.0 12.0 +76.0 12.0 +81.0 25.0 +83.0 16.0 +85.0 13.0 +87.0 22.0 +88.0 19.0 +89.0 88.0 +90.0 9.0 +99.0 14.0 +101.0 78.0 +102.0 16.0 +103.0 872.0 +104.0 81.0 +105.0 40.0 +111.0 9.0 +113.0 20.0 +115.0 22.0 +116.0 38.0 +117.0 348.0 +118.0 37.0 +119.0 34.0 +127.0 8.0 +129.0 456.0 +130.0 54.0 +131.0 115.0 +132.0 18.0 +133.0 234.0 +134.0 34.0 +135.0 21.0 +141.0 4.0 +142.0 7.0 +143.0 36.0 +144.0 6.0 +145.0 14.0 +150.0 12.0 +151.0 5.0 +155.0 19.0 +157.0 82.0 +158.0 15.0 +159.0 11.0 +161.0 13.0 +163.0 20.0 +169.0 4.0 +170.0 9.0 +171.0 10.0 +173.0 4.0 +175.0 26.0 +176.0 5.0 +177.0 14.0 +189.0 231.0 +190.0 48.0 +191.0 97.0 +192.0 16.0 +193.0 8.0 +201.0 5.0 +203.0 57.0 +204.0 183.0 +205.0 450.0 +206.0 93.0 +207.0 51.0 +208.0 8.0 +217.0 1000.0 +218.0 261.0 +219.0 102.0 +220.0 17.0 +221.0 36.0 +222.0 8.0 +229.0 31.0 +230.0 8.0 +231.0 7.0 +243.0 72.0 +244.0 17.0 +245.0 10.0 +277.0 57.0 +278.0 21.0 +279.0 10.0 +291.0 17.0 +292.0 5.0 +305.0 7.0 +306.0 14.0 +307.0 170.0 +308.0 50.0 +309.0 25.0 +317.0 28.0 +318.0 12.0 +319.0 292.0 +320.0 86.0 +321.0 41.0 +322.0 7.0 +332.0 53.0 +333.0 17.0 +334.0 7.0 +422.0 14.0 + +RETENTIONINDEX: 1714.7 +INCHI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 +INCHIKEY: SHZGCJCMOBCMKK-SVZMEOIVSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000591_A173002-101-xxx_NA_1714,7_TRUE_VAR5_ALK_Fucose (1MEOX) (4TMS) MP +NUM PEAKS: 126 +70.0 5.0 +71.0 5.0 +72.0 21.0 +76.0 9.0 +77.0 6.0 +82.0 5.0 +83.0 7.0 +84.0 5.0 +85.0 7.0 +86.0 8.0 +87.0 7.0 +88.0 3.0 +89.0 45.0 +90.0 4.0 +91.0 2.0 +98.0 2.0 +99.0 5.0 +100.0 25.0 +101.0 22.0 +102.0 13.0 +103.0 36.0 +104.0 4.0 +105.0 32.0 +106.0 3.0 +111.0 2.0 +112.0 2.0 +113.0 3.0 +114.0 15.0 +115.0 20.0 +116.0 10.0 +117.0 1000.0 +118.0 110.0 +119.0 46.0 +120.0 3.0 +126.0 2.0 +127.0 5.0 +128.0 5.0 +129.0 68.0 +130.0 21.0 +131.0 64.0 +132.0 10.0 +133.0 61.0 +134.0 8.0 +135.0 5.0 +140.0 1.0 +141.0 3.0 +142.0 5.0 +143.0 18.0 +144.0 3.0 +145.0 7.0 +146.0 2.0 +150.0 2.0 +151.0 1.0 +155.0 2.0 +156.0 2.0 +157.0 4.0 +158.0 6.0 +159.0 3.0 +160.0 141.0 +161.0 55.0 +162.0 11.0 +163.0 11.0 +164.0 2.0 +171.0 3.0 +172.0 4.0 +173.0 4.0 +174.0 7.0 +175.0 2.0 +177.0 2.0 +182.0 2.0 +186.0 2.0 +188.0 1.0 +189.0 17.0 +190.0 7.0 +191.0 22.0 +192.0 4.0 +193.0 2.0 +200.0 1.0 +201.0 11.0 +202.0 2.0 +203.0 18.0 +204.0 22.0 +205.0 11.0 +206.0 2.0 +207.0 2.0 +212.0 1.0 +214.0 2.0 +215.0 1.0 +216.0 7.0 +217.0 27.0 +218.0 8.0 +219.0 40.0 +220.0 8.0 +221.0 8.0 +222.0 1.0 +228.0 3.0 +229.0 2.0 +230.0 2.0 +231.0 22.0 +232.0 7.0 +233.0 21.0 +234.0 8.0 +235.0 3.0 +244.0 5.0 +245.0 7.0 +246.0 11.0 +256.0 2.0 +262.0 4.0 +270.0 1.0 +274.0 5.0 +275.0 2.0 +277.0 70.0 +278.0 20.0 +279.0 10.0 +280.0 2.0 +291.0 5.0 +292.0 1.0 +293.0 4.0 +294.0 1.0 +305.0 4.0 +306.0 2.0 +318.0 3.0 +321.0 22.0 +322.0 7.0 +323.0 4.0 +364.0 2.0 + +RETENTIONINDEX: 1715.07 +INCHI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 +INCHIKEY: PNNNRSAQSRJVSB-BXKVDMCESA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000590_A173003-101-xxx_NA_1715,07_TRUE_VAR5_ALK_Rhamnose (1MEOX) (4TMS) BP +NUM PEAKS: 122 +70.0 4.0 +71.0 4.0 +72.0 19.0 +76.0 8.0 +77.0 6.0 +81.0 3.0 +82.0 3.0 +84.0 4.0 +85.0 7.0 +86.0 3.0 +87.0 6.0 +88.0 3.0 +89.0 50.0 +90.0 5.0 +91.0 4.0 +99.0 5.0 +100.0 34.0 +101.0 19.0 +102.0 13.0 +103.0 66.0 +104.0 6.0 +105.0 18.0 +106.0 2.0 +111.0 2.0 +113.0 4.0 +114.0 5.0 +115.0 15.0 +117.0 1000.0 +118.0 113.0 +119.0 48.0 +120.0 3.0 +126.0 2.0 +127.0 4.0 +128.0 3.0 +129.0 67.0 +130.0 21.0 +131.0 56.0 +132.0 8.0 +133.0 75.0 +134.0 10.0 +135.0 5.0 +141.0 2.0 +142.0 3.0 +143.0 24.0 +144.0 4.0 +145.0 4.0 +150.0 2.0 +151.0 1.0 +155.0 2.0 +157.0 2.0 +158.0 3.0 +160.0 210.0 +161.0 74.0 +162.0 14.0 +163.0 12.0 +164.0 2.0 +165.0 2.0 +171.0 6.0 +172.0 4.0 +173.0 4.0 +174.0 4.0 +175.0 3.0 +177.0 6.0 +180.0 1.0 +182.0 2.0 +186.0 2.0 +188.0 2.0 +189.0 20.0 +190.0 5.0 +191.0 17.0 +192.0 3.0 +193.0 5.0 +200.0 2.0 +201.0 12.0 +202.0 3.0 +203.0 18.0 +204.0 23.0 +205.0 17.0 +206.0 4.0 +207.0 5.0 +214.0 4.0 +215.0 1.0 +216.0 2.0 +217.0 19.0 +218.0 6.0 +219.0 43.0 +220.0 9.0 +221.0 9.0 +222.0 2.0 +228.0 1.0 +230.0 2.0 +231.0 18.0 +232.0 6.0 +233.0 38.0 +234.0 10.0 +235.0 6.0 +236.0 1.0 +243.0 1.0 +244.0 3.0 +245.0 2.0 +246.0 2.0 +254.0 2.0 +262.0 2.0 +270.0 3.0 +274.0 3.0 +275.0 2.0 +277.0 81.0 +278.0 22.0 +279.0 11.0 +280.0 2.0 +291.0 5.0 +292.0 1.0 +293.0 3.0 +302.0 1.0 +305.0 3.0 +306.0 1.0 +307.0 2.0 +321.0 27.0 +322.0 9.0 +323.0 4.0 +337.0 4.0 +338.0 1.0 + +RETENTIONINDEX: 1737.32 +INCHI: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) +INCHIKEY: GLDQAMYCGOIJDV-UHFFFAOYSA-N +FORMULA: C16H30O4Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000981_A173010-101-xxx_NA_1737,32_TRUE_VAR5_ALK_Benzoic acid, 2,3-dihydroxy- (3TMS) +NUM PEAKS: 293 +70.0 41.0 +71.0 58.0 +72.0 97.0 +76.0 46.0 +77.0 150.0 +78.0 45.0 +79.0 86.0 +80.0 11.0 +81.0 52.0 +82.0 13.0 +83.0 247.0 +84.0 47.0 +85.0 51.0 +86.0 7.0 +87.0 320.0 +88.0 37.0 +89.0 88.0 +90.0 20.0 +91.0 147.0 +92.0 28.0 +93.0 97.0 +94.0 16.0 +95.0 55.0 +96.0 13.0 +97.0 34.0 +98.0 32.0 +99.0 17.0 +100.0 3.0 +101.0 39.0 +102.0 17.0 +103.0 102.0 +104.0 36.0 +105.0 277.0 +106.0 33.0 +107.0 146.0 +108.0 20.0 +109.0 93.0 +110.0 14.0 +111.0 25.0 +112.0 6.0 +113.0 10.0 +114.0 2.0 +115.0 75.0 +116.0 15.0 +117.0 62.0 +118.0 17.0 +119.0 119.0 +120.0 20.0 +121.0 52.0 +122.0 18.0 +123.0 44.0 +124.0 7.0 +125.0 10.0 +126.0 19.0 +127.0 10.0 +128.0 8.0 +129.0 41.0 +130.0 8.0 +131.0 104.0 +132.0 19.0 +133.0 304.0 +134.0 49.0 +135.0 111.0 +136.0 33.0 +137.0 537.0 +138.0 74.0 +139.0 31.0 +140.0 3.0 +141.0 6.0 +142.0 1.0 +143.0 70.0 +144.0 9.0 +145.0 17.0 +146.0 4.0 +150.0 23.0 +151.0 58.0 +152.0 9.0 +153.0 9.0 +154.0 2.0 +155.0 3.0 +156.0 1.0 +157.0 18.0 +158.0 2.0 +159.0 7.0 +160.0 5.0 +161.0 18.0 +162.0 8.0 +163.0 67.0 +164.0 26.0 +165.0 108.0 +166.0 27.0 +167.0 13.0 +168.0 3.0 +169.0 2.0 +170.0 1.0 +171.0 6.0 +172.0 1.0 +173.0 2.0 +174.0 1.0 +175.0 9.0 +176.0 5.0 +177.0 23.0 +178.0 9.0 +179.0 37.0 +180.0 9.0 +181.0 23.0 +182.0 5.0 +183.0 4.0 +184.0 1.0 +185.0 7.0 +186.0 1.0 +187.0 2.0 +188.0 1.0 +189.0 8.0 +190.0 5.0 +191.0 114.0 +192.0 26.0 +193.0 1000.0 +194.0 159.0 +195.0 166.0 +196.0 37.0 +197.0 17.0 +198.0 3.0 +199.0 25.0 +200.0 4.0 +201.0 1.0 +202.0 0.0 +203.0 3.0 +204.0 1.0 +205.0 10.0 +206.0 3.0 +207.0 66.0 +208.0 15.0 +209.0 27.0 +210.0 7.0 +211.0 31.0 +212.0 6.0 +213.0 6.0 +214.0 1.0 +215.0 1.0 +216.0 0.0 +217.0 1.0 +218.0 0.0 +219.0 3.0 +220.0 2.0 +221.0 6.0 +222.0 3.0 +223.0 143.0 +224.0 35.0 +225.0 21.0 +226.0 4.0 +227.0 1.0 +228.0 0.0 +229.0 0.0 +231.0 1.0 +232.0 0.0 +233.0 3.0 +234.0 1.0 +235.0 3.0 +236.0 1.0 +237.0 21.0 +238.0 6.0 +239.0 5.0 +240.0 2.0 +241.0 1.0 +242.0 4.0 +243.0 1.0 +244.0 0.0 +245.0 1.0 +246.0 0.0 +247.0 5.0 +248.0 3.0 +249.0 270.0 +250.0 74.0 +251.0 39.0 +252.0 8.0 +253.0 10.0 +254.0 4.0 +255.0 2.0 +256.0 1.0 +257.0 1.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 3.0 +262.0 1.0 +263.0 12.0 +264.0 6.0 +265.0 119.0 +266.0 33.0 +267.0 108.0 +268.0 27.0 +269.0 13.0 +270.0 2.0 +271.0 1.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 3.0 +280.0 2.0 +281.0 12.0 +282.0 15.0 +283.0 6.0 +284.0 2.0 +285.0 1.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 1.0 +293.0 0.0 +295.0 1.0 +296.0 1.0 +297.0 3.0 +298.0 2.0 +299.0 1.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 1.0 +306.0 1.0 +307.0 1.0 +308.0 1.0 +309.0 1.0 +310.0 1.0 +311.0 1.0 +312.0 1.0 +313.0 1.0 +314.0 1.0 +315.0 1.0 +316.0 1.0 +317.0 1.0 +318.0 1.0 +319.0 1.0 +320.0 1.0 +321.0 1.0 +322.0 1.0 +323.0 1.0 +324.0 1.0 +325.0 1.0 +326.0 1.0 +327.0 1.0 +328.0 1.0 +329.0 1.0 +330.0 1.0 +331.0 1.0 +332.0 1.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 1.0 +340.0 1.0 +341.0 0.0 +343.0 0.0 +346.0 0.0 +351.0 0.0 +352.0 1.0 +353.0 9.0 +355.0 848.0 +356.0 319.0 +357.0 177.0 +358.0 44.0 +359.0 12.0 +360.0 2.0 +361.0 1.0 +363.0 0.0 +365.0 0.0 +369.0 0.0 +370.0 5.0 +371.0 2.0 +372.0 1.0 +377.0 0.0 +380.0 0.0 +381.0 0.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +410.0 0.0 +446.0 0.0 +448.0 0.0 +464.0 0.0 +501.0 0.0 +565.0 0.0 +567.0 0.0 + +RETENTIONINDEX: 1724.88 +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +FORMULA: C16H39NO4Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000033_A174003-101-xxx_NA_1724,88_TRUE_VAR5_ALK_Aspartic acid (4TMS) +NUM PEAKS: 89 +72.0 89.0 +86.0 23.0 +89.0 31.0 +92.0 12.0 +99.0 85.0 +100.0 323.0 +101.0 51.0 +102.0 27.0 +103.0 42.0 +105.0 41.0 +107.0 15.0 +113.0 21.0 +114.0 49.0 +117.0 87.0 +119.0 21.0 +120.0 14.0 +121.0 9.0 +126.0 16.0 +130.0 89.0 +131.0 124.0 +133.0 179.0 +134.0 42.0 +141.0 17.0 +142.0 29.0 +143.0 55.0 +144.0 22.0 +145.0 19.0 +146.0 70.0 +150.0 28.0 +154.0 11.0 +155.0 16.0 +157.0 32.0 +163.0 431.0 +164.0 73.0 +165.0 35.0 +169.0 17.0 +171.0 28.0 +172.0 318.0 +173.0 92.0 +177.0 26.0 +188.0 25.0 +191.0 55.0 +193.0 13.0 +202.0 213.0 +204.0 39.0 +205.0 1000.0 +206.0 189.0 +207.0 73.0 +208.0 20.0 +214.0 25.0 +215.0 35.0 +216.0 20.0 +221.0 124.0 +222.0 30.0 +223.0 32.0 +237.0 14.0 +242.0 24.0 +245.0 13.0 +246.0 28.0 +247.0 18.0 +248.0 9.0 +260.0 16.0 +265.0 7.0 +274.0 8.0 +276.0 13.0 +279.0 99.0 +280.0 35.0 +281.0 22.0 +288.0 42.0 +289.0 30.0 +290.0 98.0 +291.0 29.0 +292.0 20.0 +302.0 15.0 +304.0 123.0 +305.0 42.0 +306.0 21.0 +316.0 18.0 +317.0 16.0 +318.0 19.0 +332.0 20.0 +363.0 24.0 +378.0 13.0 +381.0 11.0 +406.0 50.0 +407.0 26.0 +408.0 12.0 +421.0 14.0 +529.0 9.0 + +RETENTIONINDEX: 1723.36 +INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +INCHIKEY: SLXKOJJOQWFEFD-UHFFFAOYSA-N +FORMULA: C15H37NO2Si3 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000829_A174006-101-xxx_NA_1723,36_TRUE_VAR5_ALK_Caproic acid, 6-amino- (3TMS) +NUM PEAKS: 131 +70.0 15.0 +71.0 11.0 +72.0 26.0 +76.0 21.0 +77.0 14.0 +79.0 25.0 +81.0 4.0 +82.0 5.0 +83.0 6.0 +84.0 11.0 +85.0 22.0 +86.0 329.0 +87.0 35.0 +88.0 19.0 +89.0 7.0 +90.0 1.0 +93.0 1.0 +94.0 8.0 +95.0 6.0 +96.0 385.0 +97.0 30.0 +98.0 11.0 +99.0 17.0 +100.0 188.0 +101.0 31.0 +102.0 38.0 +103.0 14.0 +104.0 3.0 +105.0 2.0 +108.0 1.0 +109.0 1.0 +110.0 3.0 +111.0 3.0 +112.0 13.0 +113.0 13.0 +114.0 13.0 +115.0 17.0 +116.0 26.0 +117.0 33.0 +118.0 7.0 +119.0 9.0 +120.0 1.0 +121.0 1.0 +122.0 2.0 +123.0 1.0 +124.0 1.0 +125.0 2.0 +126.0 10.0 +127.0 3.0 +128.0 10.0 +129.0 75.0 +130.0 76.0 +131.0 59.0 +132.0 19.0 +133.0 62.0 +134.0 9.0 +135.0 5.0 +138.0 2.0 +139.0 1.0 +140.0 27.0 +141.0 7.0 +142.0 11.0 +143.0 6.0 +144.0 9.0 +145.0 4.0 +146.0 38.0 +150.0 4.0 +151.0 1.0 +152.0 3.0 +153.0 2.0 +154.0 3.0 +155.0 1.0 +156.0 3.0 +157.0 4.0 +158.0 13.0 +159.0 7.0 +160.0 5.0 +161.0 3.0 +162.0 5.0 +163.0 1.0 +166.0 1.0 +168.0 20.0 +169.0 5.0 +170.0 14.0 +171.0 9.0 +172.0 17.0 +173.0 5.0 +174.0 1000.0 +175.0 185.0 +176.0 84.0 +177.0 11.0 +178.0 2.0 +182.0 1.0 +184.0 11.0 +185.0 2.0 +186.0 4.0 +187.0 1.0 +188.0 2.0 +189.0 2.0 +190.0 2.0 +191.0 1.0 +192.0 1.0 +198.0 1.0 +200.0 15.0 +201.0 3.0 +202.0 2.0 +204.0 1.0 +205.0 2.0 +212.0 2.0 +213.0 1.0 +214.0 2.0 +215.0 1.0 +216.0 3.0 +217.0 2.0 +221.0 3.0 +230.0 2.0 +240.0 2.0 +242.0 30.0 +243.0 7.0 +244.0 4.0 +246.0 2.0 +248.0 2.0 +258.0 6.0 +259.0 2.0 +260.0 2.0 +274.0 4.0 +275.0 2.0 +332.0 48.0 +333.0 15.0 +334.0 7.0 +347.0 2.0 + +RETENTIONINDEX: 1729.02 +INCHI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 +INCHIKEY: SHZGCJCMOBCMKK-SVZMEOIVSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000591_A175001-101-xxx_NA_1729,02_TRUE_VAR5_ALK_Fucose (1MEOX) (4TMS) BP +NUM PEAKS: 116 +70.0 3.0 +71.0 5.0 +76.0 8.0 +77.0 4.0 +81.0 7.0 +82.0 4.0 +85.0 10.0 +86.0 3.0 +87.0 11.0 +88.0 3.0 +89.0 71.0 +90.0 7.0 +91.0 3.0 +98.0 8.0 +99.0 5.0 +100.0 32.0 +101.0 24.0 +102.0 25.0 +103.0 79.0 +104.0 8.0 +105.0 15.0 +106.0 2.0 +111.0 5.0 +112.0 2.0 +113.0 3.0 +114.0 5.0 +115.0 21.0 +116.0 9.0 +117.0 1000.0 +118.0 110.0 +119.0 47.0 +120.0 3.0 +126.0 2.0 +127.0 6.0 +128.0 4.0 +129.0 72.0 +130.0 19.0 +131.0 62.0 +132.0 10.0 +133.0 68.0 +134.0 9.0 +135.0 5.0 +140.0 3.0 +141.0 2.0 +142.0 3.0 +143.0 24.0 +144.0 5.0 +145.0 6.0 +150.0 2.0 +151.0 2.0 +155.0 2.0 +156.0 2.0 +157.0 3.0 +158.0 3.0 +159.0 4.0 +160.0 120.0 +161.0 60.0 +162.0 11.0 +163.0 12.0 +164.0 2.0 +171.0 7.0 +172.0 10.0 +173.0 6.0 +174.0 2.0 +175.0 3.0 +177.0 5.0 +186.0 3.0 +188.0 2.0 +189.0 17.0 +190.0 4.0 +191.0 23.0 +192.0 4.0 +193.0 2.0 +200.0 5.0 +201.0 14.0 +202.0 4.0 +203.0 14.0 +204.0 20.0 +205.0 12.0 +206.0 3.0 +207.0 3.0 +214.0 5.0 +215.0 2.0 +216.0 3.0 +217.0 17.0 +218.0 6.0 +219.0 49.0 +220.0 10.0 +221.0 8.0 +222.0 2.0 +230.0 2.0 +231.0 16.0 +232.0 6.0 +233.0 33.0 +234.0 8.0 +235.0 8.0 +236.0 2.0 +243.0 4.0 +244.0 6.0 +245.0 3.0 +246.0 4.0 +254.0 2.0 +262.0 2.0 +270.0 3.0 +274.0 2.0 +277.0 78.0 +278.0 21.0 +279.0 11.0 +280.0 3.0 +291.0 5.0 +293.0 4.0 +294.0 1.0 +305.0 3.0 +321.0 20.0 +322.0 8.0 +323.0 5.0 + +RETENTIONINDEX: 1754.83 +INCHI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2 +INCHIKEY: KDSPLKNONIUZSZ-UHFFFAOYSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000201_A175007-101-xxx_NA_1754,83_PRED_VAR5_ALK_Glucose, 3-deoxy-, D- (1MEOX) (4TMS) +NUM PEAKS: 184 +70.0 7.0 +71.0 12.0 +72.0 33.0 +76.0 13.0 +77.0 8.0 +78.0 2.0 +79.0 2.0 +80.0 13.0 +81.0 17.0 +82.0 265.0 +83.0 17.0 +84.0 8.0 +85.0 13.0 +86.0 38.0 +87.0 17.0 +88.0 12.0 +89.0 182.0 +90.0 15.0 +91.0 10.0 +92.0 2.0 +94.0 2.0 +95.0 2.0 +96.0 2.0 +97.0 3.0 +98.0 17.0 +99.0 17.0 +100.0 27.0 +101.0 88.0 +102.0 17.0 +103.0 222.0 +104.0 22.0 +105.0 127.0 +106.0 13.0 +107.0 7.0 +108.0 8.0 +109.0 2.0 +110.0 8.0 +111.0 7.0 +112.0 10.0 +113.0 15.0 +114.0 77.0 +115.0 27.0 +116.0 37.0 +117.0 123.0 +118.0 17.0 +119.0 22.0 +120.0 2.0 +121.0 2.0 +122.0 3.0 +125.0 2.0 +126.0 5.0 +127.0 7.0 +128.0 23.0 +129.0 108.0 +130.0 37.0 +131.0 58.0 +132.0 13.0 +133.0 143.0 +134.0 20.0 +135.0 13.0 +136.0 2.0 +139.0 3.0 +140.0 8.0 +141.0 3.0 +142.0 5.0 +143.0 12.0 +144.0 3.0 +145.0 23.0 +146.0 5.0 +150.0 5.0 +151.0 2.0 +152.0 3.0 +153.0 2.0 +154.0 3.0 +155.0 13.0 +156.0 17.0 +157.0 3.0 +158.0 13.0 +159.0 5.0 +160.0 1000.0 +161.0 167.0 +162.0 55.0 +163.0 20.0 +164.0 3.0 +165.0 3.0 +166.0 3.0 +167.0 2.0 +168.0 13.0 +169.0 5.0 +170.0 3.0 +171.0 3.0 +172.0 10.0 +173.0 3.0 +174.0 3.0 +175.0 10.0 +176.0 2.0 +177.0 10.0 +178.0 2.0 +179.0 2.0 +180.0 13.0 +181.0 8.0 +182.0 7.0 +183.0 2.0 +184.0 2.0 +185.0 2.0 +186.0 447.0 +187.0 72.0 +188.0 37.0 +189.0 27.0 +190.0 7.0 +191.0 52.0 +192.0 10.0 +193.0 5.0 +196.0 2.0 +198.0 12.0 +199.0 2.0 +200.0 3.0 +201.0 2.0 +202.0 2.0 +203.0 8.0 +204.0 23.0 +205.0 55.0 +206.0 12.0 +207.0 10.0 +208.0 2.0 +212.0 20.0 +213.0 3.0 +214.0 3.0 +215.0 3.0 +216.0 5.0 +217.0 75.0 +218.0 30.0 +219.0 13.0 +220.0 3.0 +221.0 12.0 +222.0 3.0 +223.0 2.0 +228.0 2.0 +229.0 2.0 +230.0 3.0 +231.0 8.0 +232.0 2.0 +233.0 2.0 +234.0 7.0 +235.0 2.0 +240.0 3.0 +241.0 2.0 +242.0 5.0 +243.0 13.0 +244.0 18.0 +245.0 8.0 +246.0 3.0 +247.0 2.0 +255.0 2.0 +256.0 2.0 +270.0 7.0 +271.0 2.0 +274.0 2.0 +275.0 2.0 +276.0 327.0 +277.0 88.0 +278.0 40.0 +279.0 7.0 +280.0 2.0 +286.0 5.0 +287.0 2.0 +288.0 10.0 +289.0 2.0 +290.0 2.0 +291.0 10.0 +292.0 3.0 +293.0 2.0 +302.0 5.0 +303.0 2.0 +317.0 7.0 +318.0 2.0 +360.0 10.0 +361.0 3.0 +362.0 2.0 +376.0 3.0 +378.0 7.0 +379.0 2.0 +435.0 2.0 +436.0 2.0 + +RETENTIONINDEX: 1757.43 +INCHI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N +FORMULA: C16H38N2O3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001165_A175012-101-xxx_NA_1757,43_TRUE_VAR5_ALK_Glutamine, N-gamma-ethyl- (3TMS) +NUM PEAKS: 194 +70.0 94.0 +71.0 28.0 +72.0 158.0 +76.0 70.0 +77.0 61.0 +79.0 11.0 +80.0 18.0 +81.0 40.0 +82.0 377.0 +83.0 120.0 +84.0 144.0 +85.0 41.0 +86.0 84.0 +87.0 46.0 +88.0 15.0 +89.0 11.0 +90.0 3.0 +91.0 2.0 +92.0 5.0 +93.0 6.0 +94.0 38.0 +95.0 17.0 +96.0 16.0 +97.0 11.0 +98.0 39.0 +99.0 32.0 +100.0 390.0 +101.0 106.0 +102.0 130.0 +103.0 56.0 +104.0 10.0 +105.0 8.0 +107.0 1.0 +108.0 3.0 +109.0 37.0 +110.0 24.0 +111.0 339.0 +112.0 103.0 +113.0 29.0 +114.0 83.0 +115.0 88.0 +116.0 155.0 +117.0 57.0 +118.0 21.0 +119.0 14.0 +120.0 3.0 +121.0 2.0 +122.0 3.0 +123.0 2.0 +124.0 5.0 +125.0 4.0 +126.0 21.0 +127.0 8.0 +128.0 561.0 +129.0 142.0 +130.0 76.0 +131.0 89.0 +132.0 62.0 +133.0 140.0 +134.0 22.0 +135.0 12.0 +136.0 2.0 +138.0 7.0 +139.0 25.0 +140.0 51.0 +141.0 13.0 +142.0 45.0 +143.0 44.0 +144.0 182.0 +145.0 36.0 +146.0 37.0 +150.0 6.0 +151.0 4.0 +152.0 5.0 +153.0 8.0 +154.0 37.0 +155.0 33.0 +156.0 431.0 +157.0 75.0 +158.0 168.0 +159.0 1000.0 +160.0 149.0 +161.0 54.0 +162.0 6.0 +163.0 4.0 +164.0 1.0 +165.0 2.0 +166.0 3.0 +167.0 64.0 +168.0 20.0 +169.0 7.0 +170.0 37.0 +171.0 8.0 +172.0 144.0 +173.0 38.0 +174.0 20.0 +175.0 4.0 +177.0 2.0 +178.0 0.0 +181.0 2.0 +182.0 8.0 +183.0 730.0 +184.0 395.0 +185.0 107.0 +186.0 27.0 +187.0 5.0 +188.0 60.0 +189.0 15.0 +190.0 8.0 +191.0 3.0 +192.0 1.0 +196.0 2.0 +197.0 2.0 +198.0 2.0 +199.0 6.0 +200.0 8.0 +201.0 50.0 +202.0 19.0 +203.0 13.0 +204.0 6.0 +205.0 1.0 +207.0 0.0 +210.0 5.0 +211.0 11.0 +212.0 5.0 +213.0 10.0 +214.0 12.0 +215.0 5.0 +216.0 75.0 +217.0 17.0 +218.0 52.0 +219.0 13.0 +220.0 5.0 +221.0 11.0 +222.0 3.0 +223.0 1.0 +225.0 1.0 +226.0 1.0 +227.0 3.0 +228.0 12.0 +229.0 8.0 +230.0 20.0 +231.0 8.0 +232.0 10.0 +233.0 3.0 +235.0 1.0 +236.0 1.0 +237.0 1.0 +238.0 1.0 +239.0 1.0 +240.0 2.0 +241.0 4.0 +242.0 3.0 +243.0 13.0 +244.0 5.0 +246.0 2.0 +248.0 7.0 +249.0 3.0 +253.0 0.0 +256.0 1.0 +257.0 45.0 +258.0 15.0 +259.0 5.0 +260.0 3.0 +262.0 1.0 +263.0 0.0 +271.0 3.0 +272.0 5.0 +273.0 679.0 +274.0 185.0 +275.0 73.0 +276.0 19.0 +277.0 4.0 +283.0 4.0 +285.0 42.0 +286.0 13.0 +287.0 5.0 +288.0 1.0 +291.0 2.0 +293.0 1.0 +300.0 2.0 +301.0 23.0 +302.0 6.0 +303.0 2.0 +304.0 1.0 +346.0 11.0 +347.0 12.0 +348.0 4.0 +375.0 21.0 +376.0 7.0 +377.0 3.0 +390.0 9.0 +391.0 4.0 +582.0 0.0 + +RETENTIONINDEX: 1741.1 +INCHI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- +INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N +FORMULA: C15H30O6Si3 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000113_A176002-101-xxx_NA_1741,1_TRUE_VAR5_ALK_Aconitic acid, cis- (3TMS) +NUM PEAKS: 156 +70.0 46.0 +71.0 103.0 +72.0 153.0 +76.0 52.0 +77.0 79.0 +79.0 44.0 +80.0 14.0 +81.0 47.0 +82.0 37.0 +83.0 63.0 +84.0 26.0 +85.0 58.0 +86.0 17.0 +87.0 26.0 +88.0 11.0 +89.0 70.0 +93.0 31.0 +95.0 49.0 +96.0 41.0 +97.0 166.0 +98.0 30.0 +99.0 52.0 +100.0 23.0 +101.0 22.0 +102.0 24.0 +103.0 82.0 +104.0 24.0 +105.0 31.0 +108.0 7.0 +109.0 8.0 +110.0 16.0 +111.0 36.0 +112.0 20.0 +113.0 30.0 +115.0 43.0 +116.0 21.0 +117.0 136.0 +118.0 17.0 +119.0 37.0 +121.0 25.0 +123.0 15.0 +125.0 9.0 +126.0 11.0 +127.0 12.0 +129.0 92.0 +131.0 130.0 +132.0 22.0 +133.0 410.0 +134.0 66.0 +135.0 50.0 +136.0 4.0 +137.0 4.0 +139.0 25.0 +140.0 17.0 +141.0 63.0 +142.0 12.0 +143.0 48.0 +144.0 8.0 +145.0 12.0 +146.0 10.0 +150.0 59.0 +151.0 33.0 +153.0 3.0 +154.0 9.0 +155.0 44.0 +156.0 24.0 +157.0 72.0 +158.0 11.0 +159.0 22.0 +161.0 22.0 +163.0 8.0 +169.0 58.0 +170.0 11.0 +171.0 27.0 +172.0 12.0 +173.0 14.0 +175.0 5.0 +177.0 22.0 +182.0 11.0 +183.0 35.0 +184.0 68.0 +185.0 38.0 +186.0 11.0 +187.0 9.0 +189.0 8.0 +190.0 15.0 +191.0 17.0 +192.0 5.0 +193.0 11.0 +195.0 9.0 +197.0 5.0 +199.0 13.0 +200.0 6.0 +201.0 14.0 +202.0 7.0 +203.0 23.0 +205.0 26.0 +207.0 36.0 +208.0 10.0 +209.0 8.0 +211.0 569.0 +212.0 93.0 +213.0 65.0 +214.0 18.0 +215.0 271.0 +216.0 51.0 +217.0 49.0 +218.0 6.0 +221.0 63.0 +222.0 11.0 +223.0 10.0 +227.0 10.0 +228.0 50.0 +229.0 1000.0 +230.0 217.0 +231.0 86.0 +232.0 18.0 +241.0 4.0 +243.0 10.0 +244.0 5.0 +245.0 22.0 +246.0 8.0 +247.0 8.0 +256.0 20.0 +257.0 80.0 +258.0 26.0 +259.0 22.0 +260.0 6.0 +271.0 8.0 +272.0 58.0 +273.0 46.0 +274.0 19.0 +275.0 12.0 +276.0 8.0 +285.0 327.0 +286.0 80.0 +287.0 82.0 +288.0 16.0 +289.0 10.0 +300.0 64.0 +301.0 25.0 +302.0 10.0 +303.0 33.0 +304.0 11.0 +305.0 17.0 +318.0 7.0 +331.0 14.0 +332.0 4.0 +333.0 13.0 +346.0 47.0 +347.0 22.0 +348.0 8.0 +375.0 342.0 +376.0 110.0 +377.0 58.0 +378.0 13.0 + +RETENTIONINDEX: 1738.69 +INCHI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) +INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N +FORMULA: C14H28N2O4Si3 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000279_A176003-101-xxx_NA_1738,69_TRUE_VAR5_ALK_Orotic acid (3TMS) +NUM PEAKS: 182 +70.0 64.0 +71.0 19.0 +72.0 143.0 +76.0 10.0 +77.0 23.0 +79.0 7.0 +80.0 5.0 +81.0 4.0 +82.0 7.0 +83.0 28.0 +84.0 24.0 +85.0 18.0 +86.0 66.0 +87.0 19.0 +88.0 6.0 +89.0 6.0 +93.0 12.0 +94.0 5.0 +95.0 9.0 +96.0 5.0 +97.0 30.0 +98.0 13.0 +99.0 49.0 +100.0 314.0 +101.0 35.0 +102.0 21.0 +103.0 21.0 +104.0 4.0 +105.0 11.0 +106.0 4.0 +107.0 3.0 +108.0 2.0 +109.0 5.0 +110.0 7.0 +111.0 7.0 +112.0 9.0 +113.0 10.0 +114.0 19.0 +115.0 22.0 +116.0 10.0 +117.0 36.0 +118.0 6.0 +119.0 12.0 +120.0 4.0 +123.0 11.0 +124.0 9.0 +125.0 10.0 +126.0 10.0 +127.0 6.0 +128.0 6.0 +129.0 7.0 +130.0 9.0 +131.0 121.0 +132.0 30.0 +133.0 103.0 +134.0 15.0 +135.0 9.0 +137.0 4.0 +138.0 3.0 +139.0 4.0 +140.0 31.0 +141.0 8.0 +142.0 12.0 +143.0 7.0 +144.0 10.0 +145.0 10.0 +150.0 5.0 +151.0 2.0 +152.0 3.0 +153.0 3.0 +154.0 6.0 +155.0 9.0 +156.0 22.0 +157.0 17.0 +158.0 29.0 +159.0 9.0 +160.0 15.0 +161.0 6.0 +162.0 2.0 +165.0 2.0 +167.0 25.0 +168.0 6.0 +169.0 5.0 +170.0 6.0 +171.0 5.0 +172.0 10.0 +173.0 14.0 +174.0 127.0 +175.0 23.0 +176.0 11.0 +177.0 2.0 +180.0 5.0 +181.0 14.0 +182.0 7.0 +183.0 4.0 +184.0 7.0 +185.0 6.0 +186.0 4.0 +187.0 2.0 +188.0 5.0 +189.0 7.0 +190.0 4.0 +191.0 5.0 +195.0 17.0 +196.0 5.0 +197.0 9.0 +198.0 8.0 +199.0 5.0 +200.0 3.0 +201.0 9.0 +202.0 2.0 +204.0 4.0 +205.0 5.0 +206.0 2.0 +207.0 4.0 +209.0 3.0 +210.0 2.0 +211.0 10.0 +212.0 6.0 +213.0 6.0 +214.0 30.0 +215.0 7.0 +216.0 4.0 +221.0 2.0 +225.0 11.0 +226.0 11.0 +227.0 6.0 +228.0 4.0 +232.0 2.0 +238.0 2.0 +239.0 49.0 +240.0 14.0 +241.0 8.0 +242.0 3.0 +245.0 8.0 +246.0 3.0 +247.0 2.0 +252.0 6.0 +253.0 121.0 +254.0 1000.0 +255.0 285.0 +256.0 112.0 +257.0 20.0 +258.0 4.0 +261.0 7.0 +262.0 3.0 +267.0 2.0 +268.0 4.0 +269.0 102.0 +270.0 63.0 +271.0 21.0 +272.0 7.0 +273.0 7.0 +282.0 23.0 +283.0 11.0 +284.0 4.0 +285.0 4.0 +286.0 2.0 +299.0 4.0 +313.0 6.0 +314.0 2.0 +327.0 15.0 +328.0 9.0 +329.0 24.0 +330.0 10.0 +331.0 4.0 +341.0 3.0 +342.0 1.0 +343.0 9.0 +344.0 5.0 +345.0 2.0 +355.0 8.0 +356.0 15.0 +357.0 396.0 +358.0 125.0 +359.0 62.0 +360.0 14.0 +361.0 4.0 +371.0 26.0 +372.0 33.0 +373.0 12.0 +374.0 5.0 + +RETENTIONINDEX: 1742.65 +INCHI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1 +INCHIKEY: XOCBOVUINUHZJA-HDLDFLEYSA-N +FORMULA: C17H40N2O3Si3 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000336_A176008-101-xxx_NA_1742,65_TRUE_VAR5_ALK_Calystegine A3 (1MEOX) (3TMS) MP +NUM PEAKS: 240 +70.0 49.0 +71.0 24.0 +72.0 147.0 +76.0 41.0 +77.0 32.0 +78.0 10.0 +79.0 13.0 +80.0 78.0 +81.0 39.0 +82.0 48.0 +83.0 39.0 +84.0 95.0 +85.0 41.0 +86.0 37.0 +87.0 28.0 +88.0 22.0 +89.0 260.0 +90.0 38.0 +91.0 22.0 +92.0 16.0 +93.0 93.0 +94.0 91.0 +95.0 137.0 +96.0 96.0 +97.0 30.0 +98.0 58.0 +99.0 70.0 +100.0 278.0 +101.0 116.0 +102.0 97.0 +103.0 87.0 +104.0 41.0 +105.0 42.0 +106.0 37.0 +107.0 16.0 +108.0 11.0 +109.0 10.0 +110.0 42.0 +111.0 20.0 +112.0 55.0 +113.0 83.0 +114.0 96.0 +115.0 123.0 +116.0 69.0 +117.0 68.0 +118.0 24.0 +119.0 27.0 +120.0 21.0 +121.0 34.0 +122.0 23.0 +123.0 19.0 +124.0 14.0 +125.0 56.0 +126.0 83.0 +128.0 217.0 +129.0 121.0 +130.0 65.0 +131.0 86.0 +133.0 174.0 +134.0 28.0 +135.0 25.0 +136.0 5.0 +137.0 5.0 +138.0 20.0 +139.0 47.0 +140.0 68.0 +141.0 41.0 +142.0 86.0 +143.0 31.0 +144.0 52.0 +145.0 16.0 +146.0 29.0 +150.0 27.0 +151.0 55.0 +152.0 57.0 +153.0 96.0 +154.0 72.0 +155.0 241.0 +156.0 146.0 +157.0 76.0 +158.0 67.0 +159.0 22.0 +160.0 12.0 +161.0 12.0 +162.0 20.0 +163.0 45.0 +164.0 23.0 +165.0 27.0 +166.0 29.0 +167.0 398.0 +168.0 206.0 +169.0 130.0 +170.0 71.0 +171.0 57.0 +172.0 32.0 +173.0 15.0 +174.0 13.0 +175.0 11.0 +176.0 4.0 +177.0 6.0 +178.0 25.0 +179.0 17.0 +180.0 20.0 +181.0 16.0 +182.0 17.0 +183.0 12.0 +184.0 51.0 +185.0 798.0 +186.0 216.0 +187.0 81.0 +188.0 35.0 +189.0 28.0 +190.0 28.0 +191.0 17.0 +192.0 8.0 +193.0 39.0 +194.0 90.0 +195.0 45.0 +196.0 19.0 +197.0 17.0 +198.0 14.0 +199.0 9.0 +200.0 14.0 +201.0 12.0 +202.0 7.0 +203.0 19.0 +204.0 44.0 +205.0 32.0 +206.0 10.0 +207.0 4.0 +209.0 4.0 +210.0 20.0 +211.0 32.0 +212.0 14.0 +213.0 9.0 +214.0 25.0 +215.0 33.0 +216.0 1000.0 +217.0 252.0 +218.0 118.0 +219.0 22.0 +220.0 5.0 +221.0 6.0 +222.0 8.0 +223.0 12.0 +224.0 18.0 +225.0 13.0 +226.0 16.0 +227.0 13.0 +228.0 20.0 +229.0 38.0 +230.0 27.0 +231.0 8.0 +232.0 11.0 +233.0 9.0 +234.0 9.0 +235.0 7.0 +237.0 9.0 +239.0 11.0 +240.0 12.0 +241.0 20.0 +242.0 30.0 +243.0 11.0 +244.0 21.0 +247.0 4.0 +249.0 4.0 +254.0 9.0 +255.0 8.0 +257.0 175.0 +258.0 64.0 +259.0 34.0 +260.0 79.0 +261.0 17.0 +264.0 7.0 +265.0 4.0 +266.0 8.0 +267.0 11.0 +268.0 23.0 +269.0 15.0 +270.0 7.0 +272.0 18.0 +273.0 4.0 +274.0 12.0 +275.0 3.0 +277.0 12.0 +279.0 3.0 +281.0 9.0 +283.0 46.0 +284.0 35.0 +285.0 20.0 +286.0 14.0 +288.0 72.0 +289.0 28.0 +290.0 15.0 +292.0 24.0 +293.0 15.0 +299.0 22.0 +300.0 18.0 +301.0 16.0 +303.0 15.0 +304.0 11.0 +305.0 3.0 +307.0 21.0 +309.0 10.0 +313.0 12.0 +314.0 11.0 +315.0 11.0 +316.0 5.0 +317.0 15.0 +318.0 17.0 +319.0 6.0 +320.0 4.0 +321.0 3.0 +329.0 8.0 +330.0 7.0 +331.0 15.0 +334.0 8.0 +335.0 19.0 +342.0 5.0 +344.0 13.0 +345.0 2.0 +346.0 4.0 +347.0 10.0 +358.0 5.0 +360.0 9.0 +373.0 24.0 +374.0 9.0 +375.0 11.0 +376.0 6.0 +377.0 12.0 +389.0 8.0 +391.0 4.0 +393.0 7.0 +394.0 7.0 +403.0 16.0 +404.0 61.0 +405.0 28.0 +406.0 13.0 +407.0 14.0 +408.0 6.0 + +RETENTIONINDEX: 1752.96 +INCHI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1 +INCHIKEY: XOCBOVUINUHZJA-HDLDFLEYSA-N +FORMULA: C17H40N2O3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000336_A176009-101-xxx_NA_1752,96_PRED_VAR5_ALK_Calystegine A3 (1MEOX) (3TMS) BP +NUM PEAKS: 37 +89.0 158.0 +95.0 93.0 +100.0 143.0 +102.0 65.0 +103.0 92.0 +114.0 68.0 +115.0 89.0 +117.0 72.0 +128.0 106.0 +129.0 54.0 +131.0 50.0 +133.0 170.0 +142.0 113.0 +155.0 244.0 +156.0 58.0 +158.0 41.0 +167.0 336.0 +168.0 102.0 +169.0 94.0 +185.0 999.0 +186.0 143.0 +194.0 68.0 +205.0 39.0 +211.0 102.0 +216.0 1000.0 +217.0 200.0 +218.0 76.0 +229.0 204.0 +230.0 48.0 +232.0 42.0 +257.0 203.0 +258.0 40.0 +283.0 45.0 +285.0 61.0 +288.0 68.0 +375.0 58.0 +404.0 76.0 + +RETENTIONINDEX: 1747.84 +INCHI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ +INCHIKEY: GTZCVFVGUGFEME-HNQUOIGGSA-N +FORMULA: C15H30O6Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000600_A176014-101-xxx_NA_1747,84_TRUE_VAR5_ALK_Aconitic acid, trans- (3TMS) +NUM PEAKS: 116 +85.0 85.0 +86.0 13.0 +87.0 55.0 +88.0 22.0 +89.0 50.0 +93.0 141.0 +94.0 17.0 +95.0 203.0 +96.0 106.0 +97.0 453.0 +98.0 80.0 +99.0 86.0 +100.0 16.0 +101.0 52.0 +102.0 22.0 +103.0 109.0 +104.0 10.0 +105.0 44.0 +109.0 25.0 +110.0 23.0 +111.0 79.0 +112.0 41.0 +113.0 76.0 +114.0 8.0 +115.0 108.0 +116.0 43.0 +117.0 163.0 +118.0 24.0 +119.0 75.0 +121.0 13.0 +123.0 20.0 +125.0 18.0 +127.0 25.0 +128.0 9.0 +129.0 21.0 +130.0 10.0 +131.0 250.0 +132.0 48.0 +133.0 817.0 +134.0 121.0 +135.0 103.0 +136.0 15.0 +138.0 11.0 +139.0 116.0 +140.0 32.0 +141.0 180.0 +142.0 26.0 +143.0 51.0 +145.0 11.0 +150.0 119.0 +151.0 54.0 +152.0 5.0 +153.0 6.0 +154.0 14.0 +155.0 61.0 +156.0 37.0 +157.0 150.0 +158.0 19.0 +159.0 28.0 +163.0 13.0 +168.0 6.0 +169.0 101.0 +170.0 18.0 +171.0 43.0 +172.0 14.0 +173.0 17.0 +175.0 7.0 +177.0 23.0 +182.0 27.0 +183.0 55.0 +184.0 99.0 +185.0 40.0 +186.0 10.0 +189.0 9.0 +191.0 20.0 +193.0 10.0 +201.0 13.0 +202.0 7.0 +207.0 38.0 +211.0 299.0 +212.0 49.0 +213.0 160.0 +214.0 27.0 +215.0 365.0 +216.0 75.0 +217.0 36.0 +221.0 106.0 +222.0 24.0 +223.0 14.0 +228.0 50.0 +229.0 1000.0 +230.0 221.0 +231.0 93.0 +232.0 13.0 +243.0 17.0 +245.0 27.0 +247.0 7.0 +256.0 18.0 +257.0 44.0 +258.0 16.0 +259.0 33.0 +260.0 8.0 +272.0 35.0 +273.0 44.0 +285.0 155.0 +286.0 35.0 +287.0 56.0 +300.0 51.0 +301.0 14.0 +303.0 78.0 +304.0 29.0 +346.0 20.0 +374.0 17.0 +375.0 224.0 +376.0 76.0 +377.0 31.0 + +RETENTIONINDEX: 1766.46 +INCHI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 +INCHIKEY: QHGUCRYDKWKLMG-UHFFFAOYSA-N +FORMULA: C17H35NO2Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000985_A176017-101-xxx_NA_1766,46_TRUE_VAR5_ALK_Octopamine (3TMS) +NUM PEAKS: 152 +70.0 9.0 +71.0 8.0 +72.0 29.0 +76.0 21.0 +77.0 32.0 +78.0 5.0 +79.0 6.0 +81.0 2.0 +82.0 1.0 +83.0 5.0 +84.0 5.0 +85.0 5.0 +86.0 21.0 +87.0 11.0 +88.0 6.0 +89.0 13.0 +90.0 5.0 +91.0 30.0 +92.0 3.0 +93.0 4.0 +94.0 1.0 +95.0 10.0 +96.0 1.0 +97.0 1.0 +98.0 0.0 +99.0 1.0 +100.0 10.0 +101.0 8.0 +102.0 1000.0 +103.0 108.0 +104.0 42.0 +105.0 14.0 +106.0 2.0 +107.0 4.0 +108.0 0.0 +109.0 2.0 +110.0 0.0 +111.0 1.0 +113.0 1.0 +114.0 1.0 +115.0 12.0 +116.0 12.0 +117.0 14.0 +118.0 8.0 +119.0 11.0 +120.0 2.0 +121.0 6.0 +122.0 1.0 +123.0 3.0 +124.0 0.0 +125.0 1.0 +126.0 0.0 +127.0 0.0 +129.0 1.0 +130.0 11.0 +131.0 18.0 +132.0 10.0 +133.0 27.0 +134.0 7.0 +135.0 19.0 +136.0 3.0 +137.0 2.0 +138.0 0.0 +143.0 2.0 +144.0 1.0 +145.0 4.0 +146.0 26.0 +150.0 3.0 +151.0 19.0 +152.0 2.0 +153.0 1.0 +156.0 0.0 +157.0 0.0 +158.0 1.0 +159.0 1.0 +160.0 3.0 +161.0 10.0 +162.0 5.0 +163.0 19.0 +164.0 3.0 +165.0 4.0 +166.0 0.0 +167.0 0.0 +170.0 0.0 +172.0 0.0 +174.0 2.0 +175.0 3.0 +176.0 5.0 +177.0 17.0 +178.0 5.0 +179.0 26.0 +180.0 4.0 +181.0 2.0 +187.0 0.0 +188.0 6.0 +189.0 2.0 +190.0 5.0 +191.0 4.0 +192.0 10.0 +193.0 50.0 +194.0 10.0 +195.0 5.0 +196.0 1.0 +204.0 0.0 +205.0 1.0 +206.0 2.0 +207.0 4.0 +208.0 1.0 +209.0 3.0 +210.0 1.0 +212.0 0.0 +216.0 0.0 +219.0 1.0 +220.0 0.0 +221.0 3.0 +222.0 1.0 +223.0 3.0 +233.0 0.0 +234.0 1.0 +235.0 1.0 +236.0 1.0 +237.0 10.0 +238.0 2.0 +239.0 1.0 +248.0 2.0 +249.0 1.0 +250.0 1.0 +251.0 14.0 +252.0 5.0 +253.0 2.0 +254.0 0.0 +264.0 1.0 +265.0 6.0 +266.0 6.0 +267.0 371.0 +268.0 93.0 +269.0 37.0 +270.0 6.0 +271.0 1.0 +277.0 0.0 +278.0 2.0 +279.0 2.0 +280.0 2.0 +281.0 1.0 +284.0 0.0 +300.0 0.0 +338.0 0.0 +341.0 0.0 +354.0 11.0 +355.0 4.0 +356.0 1.0 +379.0 0.0 + +RETENTIONINDEX: 1750.37 +INCHI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1 +INCHIKEY: RFMMMVDNIPUKGG-RXMQYKEDSA-N +FORMULA: C16H35NO5Si3 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000669_A177011-101-xxx_NA_1750,37_TRUE_VAR5_ALK_Glutamic acid, N-acetyl- (3TMS) +NUM PEAKS: 195 +70.0 18.0 +71.0 33.0 +76.0 34.0 +77.0 30.0 +80.0 23.0 +81.0 10.0 +82.0 69.0 +83.0 22.0 +84.0 178.0 +85.0 62.0 +86.0 15.0 +87.0 51.0 +88.0 16.0 +89.0 12.0 +90.0 2.0 +91.0 2.0 +93.0 2.0 +94.0 2.0 +95.0 17.0 +96.0 4.0 +97.0 11.0 +98.0 25.0 +99.0 22.0 +100.0 63.0 +101.0 78.0 +102.0 16.0 +103.0 26.0 +104.0 3.0 +105.0 5.0 +108.0 18.0 +109.0 3.0 +110.0 5.0 +111.0 12.0 +112.0 21.0 +113.0 13.0 +114.0 34.0 +115.0 28.0 +116.0 245.0 +117.0 56.0 +118.0 14.0 +119.0 11.0 +120.0 2.0 +121.0 1.0 +124.0 2.0 +125.0 3.0 +126.0 33.0 +127.0 12.0 +128.0 70.0 +129.0 141.0 +130.0 35.0 +131.0 47.0 +132.0 22.0 +133.0 103.0 +134.0 15.0 +135.0 12.0 +136.0 2.0 +137.0 1.0 +138.0 4.0 +139.0 2.0 +140.0 43.0 +141.0 10.0 +142.0 77.0 +143.0 37.0 +144.0 22.0 +145.0 7.0 +146.0 4.0 +150.0 13.0 +151.0 7.0 +152.0 3.0 +153.0 13.0 +154.0 22.0 +155.0 19.0 +156.0 1000.0 +157.0 202.0 +158.0 80.0 +159.0 20.0 +160.0 5.0 +161.0 4.0 +162.0 5.0 +163.0 14.0 +164.0 3.0 +165.0 1.0 +166.0 2.0 +168.0 4.0 +169.0 8.0 +170.0 70.0 +171.0 58.0 +172.0 18.0 +173.0 6.0 +174.0 10.0 +175.0 5.0 +176.0 2.0 +177.0 2.0 +180.0 1.0 +182.0 22.0 +183.0 8.0 +184.0 259.0 +185.0 43.0 +186.0 43.0 +187.0 7.0 +188.0 5.0 +189.0 12.0 +190.0 6.0 +191.0 19.0 +192.0 4.0 +193.0 2.0 +197.0 23.0 +198.0 241.0 +199.0 43.0 +200.0 22.0 +201.0 4.0 +202.0 5.0 +203.0 19.0 +204.0 123.0 +205.0 28.0 +206.0 12.0 +207.0 5.0 +208.0 1.0 +210.0 4.0 +214.0 12.0 +215.0 4.0 +216.0 19.0 +217.0 6.0 +218.0 34.0 +219.0 7.0 +220.0 3.0 +221.0 6.0 +222.0 1.0 +223.0 1.0 +225.0 1.0 +226.0 9.0 +227.0 3.0 +228.0 14.0 +229.0 3.0 +230.0 68.0 +231.0 22.0 +232.0 11.0 +233.0 3.0 +234.0 1.0 +244.0 485.0 +245.0 108.0 +246.0 68.0 +247.0 12.0 +248.0 4.0 +249.0 1.0 +254.0 1.0 +256.0 3.0 +257.0 1.0 +258.0 10.0 +259.0 6.0 +260.0 7.0 +261.0 46.0 +262.0 10.0 +263.0 4.0 +264.0 1.0 +270.0 1.0 +272.0 11.0 +273.0 5.0 +274.0 245.0 +275.0 58.0 +276.0 26.0 +277.0 5.0 +278.0 1.0 +286.0 1.0 +287.0 47.0 +288.0 219.0 +289.0 54.0 +290.0 22.0 +291.0 4.0 +292.0 1.0 +295.0 2.0 +300.0 22.0 +301.0 5.0 +302.0 3.0 +315.0 54.0 +316.0 17.0 +317.0 6.0 +318.0 5.0 +319.0 1.0 +320.0 2.0 +348.0 53.0 +349.0 24.0 +350.0 11.0 +351.0 3.0 +362.0 29.0 +363.0 11.0 +364.0 5.0 +365.0 1.0 +390.0 63.0 +391.0 21.0 +392.0 10.0 +393.0 2.0 +405.0 13.0 +406.0 5.0 +407.0 2.0 + +RETENTIONINDEX: 1780.92 +INCHI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1 +INCHIKEY: RFMMMVDNIPUKGG-RXMQYKEDSA-N +FORMULA: C13H27NO5Si2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000669_A177012-101-xxx_NA_1780,92_TRUE_VAR5_ALK_Glutamic acid, N-acetyl- (2TMS) +NUM PEAKS: 162 +70.0 10.0 +71.0 8.0 +72.0 70.0 +76.0 53.0 +77.0 42.0 +78.0 2.0 +79.0 4.0 +80.0 6.0 +81.0 3.0 +82.0 22.0 +83.0 17.0 +84.0 1000.0 +85.0 119.0 +86.0 22.0 +87.0 16.0 +88.0 16.0 +89.0 19.0 +90.0 3.0 +91.0 7.0 +93.0 3.0 +95.0 10.0 +96.0 3.0 +97.0 7.0 +98.0 67.0 +99.0 39.0 +100.0 27.0 +101.0 30.0 +102.0 13.0 +103.0 97.0 +104.0 11.0 +105.0 5.0 +108.0 2.0 +110.0 4.0 +111.0 33.0 +112.0 26.0 +113.0 7.0 +114.0 14.0 +115.0 17.0 +116.0 187.0 +117.0 71.0 +118.0 21.0 +119.0 8.0 +120.0 1.0 +121.0 1.0 +124.0 1.0 +125.0 7.0 +126.0 308.0 +127.0 23.0 +128.0 14.0 +129.0 67.0 +130.0 60.0 +131.0 66.0 +132.0 19.0 +133.0 44.0 +134.0 6.0 +135.0 5.0 +136.0 1.0 +138.0 3.0 +139.0 1.0 +140.0 26.0 +141.0 7.0 +142.0 49.0 +143.0 16.0 +144.0 26.0 +145.0 28.0 +146.0 42.0 +150.0 6.0 +151.0 5.0 +152.0 2.0 +153.0 45.0 +154.0 11.0 +155.0 2.0 +156.0 521.0 +157.0 85.0 +158.0 543.0 +159.0 128.0 +160.0 37.0 +161.0 6.0 +162.0 6.0 +163.0 2.0 +164.0 1.0 +166.0 1.0 +168.0 1.0 +169.0 8.0 +170.0 15.0 +171.0 11.0 +172.0 50.0 +173.0 20.0 +174.0 198.0 +175.0 26.0 +176.0 10.0 +177.0 1.0 +182.0 5.0 +183.0 2.0 +184.0 27.0 +185.0 10.0 +186.0 244.0 +187.0 45.0 +188.0 13.0 +189.0 34.0 +190.0 5.0 +191.0 3.0 +198.0 5.0 +199.0 7.0 +200.0 57.0 +201.0 19.0 +202.0 19.0 +203.0 6.0 +204.0 47.0 +205.0 9.0 +206.0 5.0 +207.0 1.0 +214.0 3.0 +215.0 2.0 +216.0 507.0 +217.0 78.0 +218.0 27.0 +219.0 3.0 +221.0 2.0 +226.0 9.0 +227.0 1.0 +228.0 146.0 +229.0 21.0 +230.0 45.0 +231.0 11.0 +232.0 5.0 +233.0 2.0 +243.0 27.0 +244.0 7.0 +245.0 2.0 +246.0 1.0 +248.0 5.0 +249.0 3.0 +250.0 1.0 +251.0 1.0 +258.0 2.0 +259.0 6.0 +260.0 2.0 +261.0 2.0 +272.0 2.0 +273.0 1.0 +274.0 1.0 +275.0 1.0 +276.0 71.0 +277.0 44.0 +278.0 13.0 +279.0 3.0 +288.0 1.0 +289.0 9.0 +290.0 28.0 +291.0 8.0 +292.0 3.0 +295.0 6.0 +296.0 1.0 +300.0 3.0 +301.0 1.0 +318.0 146.0 +319.0 34.0 +320.0 15.0 +321.0 1.0 +333.0 1.0 +334.0 1.0 + +RETENTIONINDEX: 1777.54 +INCHI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +INCHIKEY: QEFRNWWLZKMPFJ-UHFFFAOYSA-N +FORMULA: C14H35NO3SSi3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000987_A177013-101-xxx_NA_1777,54_TRUE_VAR5_ALK_Methionine sulfoxide (3TMS) +NUM PEAKS: 193 +70.0 16.0 +71.0 10.0 +72.0 41.0 +76.0 17.0 +77.0 16.0 +78.0 1.0 +79.0 2.0 +80.0 0.0 +82.0 6.0 +83.0 4.0 +84.0 11.0 +85.0 13.0 +86.0 17.0 +87.0 10.0 +88.0 21.0 +89.0 13.0 +90.0 14.0 +91.0 22.0 +92.0 3.0 +93.0 3.0 +94.0 0.0 +96.0 3.0 +97.0 2.0 +98.0 15.0 +99.0 4.0 +100.0 150.0 +101.0 26.0 +102.0 57.0 +103.0 148.0 +104.0 18.0 +105.0 14.0 +106.0 1.0 +107.0 1.0 +108.0 0.0 +109.0 0.0 +110.0 2.0 +111.0 1.0 +112.0 17.0 +113.0 4.0 +114.0 51.0 +115.0 18.0 +116.0 7.0 +117.0 15.0 +118.0 9.0 +119.0 23.0 +120.0 4.0 +121.0 2.0 +122.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 7.0 +127.0 2.0 +128.0 1000.0 +129.0 144.0 +130.0 67.0 +131.0 26.0 +132.0 21.0 +133.0 37.0 +134.0 7.0 +135.0 5.0 +136.0 1.0 +137.0 0.0 +140.0 1.0 +141.0 1.0 +142.0 2.0 +143.0 1.0 +144.0 9.0 +145.0 2.0 +146.0 13.0 +150.0 2.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +156.0 3.0 +157.0 1.0 +158.0 4.0 +159.0 3.0 +160.0 26.0 +161.0 6.0 +162.0 4.0 +163.0 4.0 +164.0 1.0 +165.0 2.0 +166.0 0.0 +167.0 0.0 +169.0 0.0 +170.0 0.0 +171.0 0.0 +172.0 18.0 +173.0 4.0 +174.0 177.0 +175.0 27.0 +176.0 19.0 +177.0 3.0 +178.0 1.0 +179.0 0.0 +180.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 1.0 +185.0 0.0 +186.0 4.0 +187.0 1.0 +188.0 22.0 +189.0 5.0 +190.0 3.0 +191.0 2.0 +192.0 1.0 +193.0 1.0 +194.0 0.0 +198.0 0.0 +200.0 2.0 +201.0 1.0 +202.0 29.0 +203.0 7.0 +204.0 4.0 +205.0 1.0 +206.0 1.0 +207.0 0.0 +209.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 1.0 +215.0 0.0 +216.0 2.0 +217.0 1.0 +218.0 59.0 +219.0 42.0 +220.0 12.0 +221.0 4.0 +222.0 1.0 +223.0 0.0 +224.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 3.0 +229.0 1.0 +230.0 2.0 +231.0 0.0 +232.0 5.0 +233.0 1.0 +234.0 2.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +244.0 1.0 +245.0 0.0 +246.0 7.0 +247.0 2.0 +248.0 18.0 +249.0 5.0 +253.0 0.0 +260.0 0.0 +261.0 1.0 +262.0 1.0 +263.0 2.0 +264.0 73.0 +265.0 17.0 +266.0 10.0 +267.0 2.0 +268.0 0.0 +269.0 0.0 +276.0 4.0 +277.0 1.0 +278.0 14.0 +279.0 3.0 +280.0 2.0 +281.0 0.0 +282.0 0.0 +284.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +298.0 0.0 +308.0 1.0 +309.0 0.0 +310.0 0.0 +313.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 0.0 +366.0 1.0 +380.0 0.0 +381.0 4.0 +382.0 1.0 +383.0 1.0 +384.0 0.0 +387.0 0.0 + +RETENTIONINDEX: 1770.16 +INCHI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N +FORMULA: C16H30O4Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000988_A177017-101-xxx_NA_1770,16_TRUE_VAR5_ALK_Benzoic acid, 2,5-dihydroxy- (3TMS) +NUM PEAKS: 320 +70.0 26.0 +71.0 31.0 +72.0 68.0 +76.0 45.0 +77.0 140.0 +78.0 43.0 +79.0 72.0 +80.0 7.0 +81.0 22.0 +82.0 16.0 +83.0 143.0 +84.0 23.0 +85.0 40.0 +86.0 6.0 +87.0 25.0 +88.0 7.0 +89.0 62.0 +90.0 21.0 +91.0 138.0 +92.0 20.0 +93.0 71.0 +94.0 10.0 +95.0 54.0 +96.0 13.0 +97.0 31.0 +98.0 7.0 +99.0 21.0 +100.0 3.0 +101.0 12.0 +102.0 13.0 +103.0 119.0 +104.0 76.0 +105.0 243.0 +106.0 32.0 +107.0 63.0 +108.0 12.0 +109.0 58.0 +110.0 12.0 +111.0 25.0 +112.0 6.0 +113.0 11.0 +114.0 2.0 +115.0 84.0 +116.0 16.0 +117.0 70.0 +118.0 17.0 +119.0 122.0 +120.0 21.0 +121.0 68.0 +122.0 15.0 +123.0 22.0 +124.0 6.0 +125.0 6.0 +126.0 13.0 +127.0 15.0 +128.0 13.0 +129.0 34.0 +130.0 6.0 +131.0 116.0 +132.0 22.0 +133.0 369.0 +134.0 62.0 +135.0 181.0 +136.0 25.0 +137.0 69.0 +138.0 10.0 +139.0 7.0 +140.0 2.0 +141.0 28.0 +142.0 6.0 +143.0 44.0 +144.0 8.0 +145.0 32.0 +146.0 8.0 +150.0 73.0 +151.0 63.0 +152.0 13.0 +153.0 16.0 +154.0 3.0 +155.0 10.0 +156.0 2.0 +157.0 18.0 +158.0 4.0 +159.0 13.0 +160.0 3.0 +161.0 44.0 +162.0 12.0 +163.0 115.0 +164.0 28.0 +165.0 49.0 +166.0 11.0 +167.0 33.0 +168.0 6.0 +169.0 10.0 +170.0 4.0 +171.0 3.0 +172.0 1.0 +173.0 4.0 +174.0 2.0 +175.0 10.0 +176.0 4.0 +177.0 42.0 +178.0 14.0 +179.0 73.0 +180.0 22.0 +181.0 31.0 +182.0 7.0 +183.0 7.0 +184.0 2.0 +185.0 4.0 +186.0 1.0 +187.0 5.0 +188.0 2.0 +189.0 15.0 +190.0 5.0 +191.0 63.0 +192.0 20.0 +193.0 87.0 +194.0 21.0 +195.0 69.0 +196.0 24.0 +197.0 12.0 +198.0 3.0 +199.0 2.0 +200.0 1.0 +201.0 2.0 +202.0 1.0 +203.0 8.0 +204.0 3.0 +205.0 13.0 +206.0 8.0 +207.0 80.0 +208.0 35.0 +209.0 74.0 +210.0 16.0 +211.0 14.0 +212.0 4.0 +213.0 2.0 +214.0 1.0 +215.0 2.0 +216.0 1.0 +217.0 4.0 +218.0 2.0 +219.0 10.0 +220.0 4.0 +221.0 35.0 +222.0 13.0 +223.0 333.0 +224.0 81.0 +225.0 78.0 +226.0 16.0 +227.0 6.0 +228.0 2.0 +229.0 1.0 +230.0 1.0 +231.0 2.0 +232.0 1.0 +233.0 8.0 +234.0 4.0 +235.0 11.0 +236.0 6.0 +237.0 70.0 +238.0 20.0 +239.0 30.0 +240.0 9.0 +241.0 5.0 +242.0 2.0 +243.0 2.0 +244.0 1.0 +245.0 2.0 +246.0 1.0 +247.0 12.0 +248.0 5.0 +249.0 41.0 +250.0 12.0 +251.0 37.0 +252.0 14.0 +253.0 17.0 +254.0 7.0 +255.0 4.0 +256.0 2.0 +257.0 1.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 4.0 +262.0 2.0 +263.0 32.0 +264.0 11.0 +265.0 64.0 +266.0 20.0 +267.0 229.0 +268.0 58.0 +269.0 26.0 +270.0 5.0 +271.0 2.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 1.0 +276.0 1.0 +277.0 2.0 +278.0 1.0 +279.0 12.0 +280.0 8.0 +281.0 112.0 +282.0 65.0 +283.0 29.0 +284.0 9.0 +285.0 3.0 +286.0 1.0 +287.0 1.0 +288.0 1.0 +289.0 1.0 +290.0 1.0 +291.0 2.0 +292.0 1.0 +293.0 2.0 +294.0 1.0 +295.0 4.0 +296.0 3.0 +297.0 128.0 +298.0 47.0 +299.0 35.0 +300.0 11.0 +301.0 4.0 +302.0 2.0 +303.0 2.0 +304.0 1.0 +305.0 3.0 +306.0 2.0 +307.0 4.0 +308.0 2.0 +309.0 4.0 +310.0 2.0 +311.0 3.0 +312.0 2.0 +313.0 13.0 +314.0 7.0 +315.0 6.0 +316.0 3.0 +317.0 2.0 +318.0 2.0 +319.0 2.0 +320.0 2.0 +321.0 16.0 +322.0 12.0 +323.0 7.0 +324.0 4.0 +325.0 3.0 +326.0 2.0 +327.0 1.0 +328.0 1.0 +329.0 1.0 +330.0 1.0 +331.0 1.0 +332.0 1.0 +333.0 1.0 +334.0 1.0 +335.0 1.0 +336.0 2.0 +337.0 24.0 +338.0 27.0 +339.0 13.0 +340.0 5.0 +341.0 2.0 +342.0 1.0 +343.0 1.0 +344.0 1.0 +345.0 2.0 +346.0 2.0 +347.0 2.0 +348.0 2.0 +349.0 2.0 +350.0 2.0 +351.0 2.0 +352.0 2.0 +353.0 9.0 +354.0 66.0 +355.0 1000.0 +356.0 386.0 +357.0 194.0 +358.0 48.0 +359.0 12.0 +360.0 2.0 +361.0 1.0 +362.0 1.0 +363.0 1.0 +364.0 1.0 +365.0 1.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +369.0 1.0 +370.0 27.0 +371.0 10.0 +372.0 5.0 +373.0 1.0 +374.0 0.0 +375.0 0.0 +376.0 0.0 +377.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +381.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 0.0 +411.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 0.0 +430.0 0.0 +432.0 0.0 +555.0 0.0 +582.0 0.0 + +RETENTIONINDEX: 1770.97 +INCHI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N +FORMULA: C15H26O4Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000989_A177018-101-xxx_NA_1770,97_TRUE_VAR5_ALK_Homovanillic acid (2TMS) +NUM PEAKS: 266 +70.0 20.0 +71.0 22.0 +72.0 65.0 +76.0 100.0 +77.0 186.0 +78.0 68.0 +79.0 33.0 +80.0 5.0 +81.0 10.0 +82.0 26.0 +83.0 27.0 +84.0 8.0 +85.0 20.0 +86.0 4.0 +87.0 12.0 +88.0 13.0 +89.0 149.0 +90.0 50.0 +91.0 109.0 +92.0 26.0 +93.0 23.0 +94.0 7.0 +95.0 27.0 +96.0 6.0 +97.0 14.0 +98.0 3.0 +99.0 25.0 +100.0 3.0 +101.0 10.0 +102.0 13.0 +103.0 59.0 +104.0 126.0 +105.0 105.0 +106.0 24.0 +107.0 36.0 +108.0 6.0 +109.0 11.0 +110.0 2.0 +111.0 6.0 +112.0 1.0 +113.0 2.0 +114.0 1.0 +115.0 24.0 +116.0 8.0 +117.0 57.0 +118.0 22.0 +119.0 52.0 +120.0 21.0 +121.0 37.0 +122.0 8.0 +123.0 13.0 +124.0 2.0 +125.0 3.0 +126.0 1.0 +127.0 1.0 +128.0 1.0 +129.0 3.0 +130.0 2.0 +131.0 24.0 +132.0 7.0 +133.0 72.0 +134.0 19.0 +135.0 159.0 +136.0 27.0 +137.0 21.0 +138.0 3.0 +139.0 2.0 +140.0 3.0 +141.0 26.0 +142.0 2.0 +143.0 3.0 +144.0 2.0 +145.0 12.0 +146.0 7.0 +150.0 62.0 +151.0 35.0 +152.0 6.0 +153.0 6.0 +154.0 1.0 +155.0 1.0 +156.0 1.0 +157.0 1.0 +158.0 1.0 +159.0 6.0 +160.0 5.0 +161.0 61.0 +162.0 129.0 +163.0 205.0 +164.0 76.0 +165.0 37.0 +166.0 10.0 +167.0 5.0 +168.0 2.0 +169.0 1.0 +170.0 1.0 +171.0 1.0 +172.0 1.0 +173.0 1.0 +174.0 2.0 +175.0 10.0 +176.0 20.0 +177.0 73.0 +178.0 148.0 +179.0 1000.0 +180.0 169.0 +181.0 54.0 +182.0 6.0 +183.0 1.0 +184.0 0.0 +185.0 0.0 +186.0 0.0 +187.0 1.0 +188.0 1.0 +189.0 2.0 +190.0 2.0 +191.0 13.0 +192.0 35.0 +193.0 84.0 +194.0 27.0 +195.0 12.0 +196.0 3.0 +197.0 1.0 +198.0 0.0 +199.0 0.0 +200.0 0.0 +201.0 1.0 +202.0 0.0 +203.0 1.0 +204.0 1.0 +205.0 5.0 +206.0 217.0 +207.0 93.0 +208.0 30.0 +209.0 938.0 +210.0 171.0 +211.0 53.0 +212.0 7.0 +213.0 1.0 +214.0 1.0 +215.0 1.0 +216.0 0.0 +217.0 1.0 +218.0 1.0 +219.0 7.0 +220.0 5.0 +221.0 24.0 +222.0 6.0 +223.0 13.0 +224.0 6.0 +225.0 6.0 +226.0 2.0 +227.0 1.0 +228.0 1.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 2.0 +234.0 1.0 +235.0 4.0 +236.0 15.0 +237.0 123.0 +238.0 37.0 +239.0 16.0 +240.0 4.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 1.0 +250.0 3.0 +251.0 9.0 +252.0 79.0 +253.0 31.0 +254.0 13.0 +255.0 9.0 +256.0 2.0 +257.0 1.0 +258.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 2.0 +266.0 3.0 +267.0 325.0 +268.0 95.0 +269.0 38.0 +270.0 8.0 +271.0 2.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 1.0 +280.0 2.0 +281.0 3.0 +282.0 26.0 +283.0 13.0 +284.0 6.0 +285.0 2.0 +286.0 1.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 2.0 +296.0 143.0 +297.0 68.0 +298.0 24.0 +299.0 6.0 +300.0 2.0 +301.0 1.0 +302.0 2.0 +303.0 2.0 +304.0 2.0 +305.0 2.0 +306.0 2.0 +307.0 2.0 +308.0 1.0 +309.0 1.0 +310.0 3.0 +311.0 253.0 +312.0 82.0 +313.0 32.0 +314.0 7.0 +315.0 2.0 +316.0 1.0 +317.0 1.0 +318.0 2.0 +319.0 2.0 +320.0 2.0 +321.0 2.0 +322.0 2.0 +323.0 1.0 +324.0 0.0 +325.0 6.0 +326.0 413.0 +327.0 117.0 +328.0 48.0 +329.0 9.0 +330.0 2.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +366.0 0.0 +367.0 0.0 + +RETENTIONINDEX: 1766.24 +INCHI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +INCHIKEY: WKOLLVMJNQIZCI-UHFFFAOYSA-N +FORMULA: C14H24O4Si2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000866_A178004-101-xxx_NA_1766,24_TRUE_VAR5_ALK_Vanillic acid (2TMS) +NUM PEAKS: 171 +70.0 30.0 +77.0 101.0 +78.0 56.0 +79.0 125.0 +82.0 10.0 +83.0 127.0 +84.0 27.0 +86.0 8.0 +89.0 303.0 +90.0 62.0 +91.0 146.0 +92.0 73.0 +93.0 53.0 +94.0 21.0 +96.0 13.0 +97.0 29.0 +98.0 124.0 +104.0 73.0 +105.0 75.0 +106.0 18.0 +107.0 106.0 +108.0 27.0 +109.0 63.0 +110.0 10.0 +112.0 41.0 +116.0 17.0 +119.0 118.0 +120.0 66.0 +121.0 139.0 +122.0 61.0 +123.0 36.0 +124.0 16.0 +126.0 595.0 +133.0 102.0 +134.0 88.0 +135.0 155.0 +136.0 34.0 +137.0 274.0 +138.0 40.0 +141.0 118.0 +146.0 6.0 +150.0 75.0 +151.0 54.0 +152.0 16.0 +154.0 10.0 +156.0 6.0 +158.0 12.0 +161.0 14.0 +162.0 7.0 +163.0 87.0 +164.0 47.0 +165.0 272.0 +166.0 55.0 +167.0 22.0 +168.0 7.0 +171.0 55.0 +172.0 21.0 +173.0 7.0 +178.0 46.0 +179.0 117.0 +180.0 80.0 +181.0 29.0 +182.0 11.0 +184.0 3.0 +188.0 10.0 +190.0 5.0 +193.0 359.0 +194.0 64.0 +195.0 62.0 +196.0 19.0 +197.0 7.0 +198.0 6.0 +199.0 3.0 +200.0 3.0 +201.0 1.0 +202.0 3.0 +203.0 17.0 +204.0 7.0 +207.0 45.0 +208.0 14.0 +209.0 19.0 +210.0 18.0 +211.0 16.0 +212.0 7.0 +213.0 4.0 +214.0 4.0 +216.0 9.0 +221.0 20.0 +222.0 15.0 +223.0 893.0 +224.0 187.0 +225.0 69.0 +226.0 16.0 +228.0 8.0 +236.0 5.0 +237.0 37.0 +238.0 16.0 +239.0 21.0 +240.0 9.0 +241.0 5.0 +242.0 3.0 +243.0 21.0 +250.0 4.0 +251.0 11.0 +252.0 13.0 +253.0 612.0 +254.0 150.0 +255.0 56.0 +256.0 12.0 +259.0 1.0 +260.0 5.0 +265.0 4.0 +266.0 10.0 +267.0 941.0 +268.0 266.0 +269.0 102.0 +270.0 15.0 +274.0 7.0 +275.0 11.0 +276.0 14.0 +277.0 11.0 +278.0 10.0 +281.0 24.0 +282.0 387.0 +283.0 123.0 +284.0 47.0 +286.0 5.0 +287.0 7.0 +288.0 7.0 +289.0 5.0 +290.0 5.0 +291.0 6.0 +292.0 18.0 +293.0 10.0 +294.0 6.0 +297.0 1000.0 +298.0 264.0 +299.0 107.0 +300.0 19.0 +301.0 5.0 +302.0 6.0 +303.0 5.0 +304.0 10.0 +307.0 5.0 +308.0 7.0 +311.0 25.0 +312.0 531.0 +313.0 141.0 +314.0 52.0 +315.0 13.0 +316.0 5.0 +318.0 14.0 +319.0 6.0 +320.0 1.0 +324.0 2.0 +326.0 8.0 +332.0 3.0 +333.0 4.0 +334.0 4.0 +335.0 3.0 +339.0 5.0 +353.0 2.0 +355.0 8.0 +369.0 5.0 +371.0 4.0 +392.0 142.0 +393.0 55.0 +394.0 31.0 +395.0 13.0 +415.0 5.0 +436.0 8.0 + +RETENTIONINDEX: 1779.11 +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 +INCHIKEY: VRYALKFFQXWPIH-HSUXUTPPSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000476_A178013-101-xxx_NA_1779,11_TRUE_VAR5_ALK_Galactose, 2-deoxy- (1MEOX) (4TMS) BP +NUM PEAKS: 252 +71.0 24.0 +72.0 65.0 +76.0 25.0 +77.0 16.0 +78.0 3.0 +79.0 9.0 +80.0 7.0 +81.0 20.0 +82.0 12.0 +83.0 8.0 +84.0 11.0 +85.0 18.0 +86.0 8.0 +87.0 28.0 +88.0 18.0 +89.0 276.0 +90.0 24.0 +91.0 16.0 +92.0 3.0 +93.0 4.0 +94.0 2.0 +95.0 3.0 +97.0 4.0 +98.0 29.0 +99.0 27.0 +100.0 53.0 +101.0 146.0 +102.0 33.0 +103.0 1000.0 +104.0 98.0 +106.0 4.0 +108.0 14.0 +109.0 4.0 +110.0 4.0 +111.0 11.0 +112.0 8.0 +113.0 39.0 +114.0 12.0 +115.0 32.0 +116.0 59.0 +117.0 309.0 +118.0 32.0 +119.0 41.0 +120.0 5.0 +121.0 4.0 +122.0 1.0 +124.0 2.0 +125.0 4.0 +126.0 247.0 +127.0 43.0 +128.0 28.0 +129.0 213.0 +130.0 32.0 +131.0 117.0 +132.0 22.0 +133.0 302.0 +134.0 41.0 +135.0 27.0 +136.0 4.0 +138.0 2.0 +139.0 3.0 +140.0 42.0 +141.0 15.0 +142.0 886.0 +143.0 148.0 +144.0 52.0 +145.0 27.0 +146.0 17.0 +150.0 12.0 +151.0 6.0 +152.0 8.0 +153.0 21.0 +154.0 107.0 +155.0 41.0 +156.0 38.0 +157.0 46.0 +158.0 18.0 +159.0 14.0 +160.0 11.0 +161.0 8.0 +162.0 4.0 +163.0 25.0 +164.0 6.0 +165.0 4.0 +166.0 4.0 +167.0 2.0 +168.0 8.0 +169.0 5.0 +170.0 5.0 +171.0 14.0 +172.0 23.0 +173.0 151.0 +174.0 569.0 +175.0 99.0 +176.0 27.0 +177.0 10.0 +178.0 3.0 +179.0 2.0 +180.0 16.0 +181.0 6.0 +182.0 7.0 +183.0 2.0 +184.0 1.0 +185.0 16.0 +186.0 37.0 +187.0 38.0 +188.0 14.0 +189.0 249.0 +190.0 51.0 +191.0 80.0 +192.0 13.0 +193.0 8.0 +196.0 2.0 +198.0 5.0 +199.0 2.0 +200.0 34.0 +201.0 9.0 +202.0 7.0 +203.0 25.0 +204.0 203.0 +205.0 324.0 +206.0 69.0 +207.0 36.0 +208.0 7.0 +209.0 2.0 +210.0 1.0 +211.0 1.0 +212.0 13.0 +213.0 4.0 +214.0 27.0 +215.0 35.0 +216.0 40.0 +217.0 843.0 +218.0 208.0 +219.0 85.0 +220.0 16.0 +221.0 32.0 +222.0 8.0 +223.0 4.0 +226.0 3.0 +227.0 7.0 +228.0 30.0 +229.0 16.0 +230.0 11.0 +231.0 9.0 +232.0 38.0 +233.0 12.0 +234.0 6.0 +235.0 2.0 +237.0 2.0 +238.0 2.0 +239.0 1.0 +240.0 3.0 +241.0 2.0 +242.0 5.0 +243.0 20.0 +244.0 147.0 +245.0 40.0 +246.0 20.0 +247.0 8.0 +248.0 12.0 +249.0 3.0 +250.0 2.0 +254.0 9.0 +255.0 6.0 +256.0 14.0 +257.0 5.0 +258.0 2.0 +259.0 7.0 +260.0 4.0 +261.0 2.0 +262.0 6.0 +263.0 2.0 +264.0 2.0 +265.0 2.0 +268.0 1.0 +269.0 1.0 +270.0 17.0 +271.0 6.0 +272.0 4.0 +273.0 2.0 +274.0 3.0 +275.0 12.0 +276.0 87.0 +277.0 91.0 +278.0 29.0 +279.0 12.0 +280.0 3.0 +281.0 2.0 +283.0 1.0 +285.0 1.0 +286.0 5.0 +287.0 3.0 +288.0 65.0 +289.0 16.0 +290.0 9.0 +291.0 16.0 +292.0 6.0 +293.0 4.0 +297.0 0.0 +300.0 2.0 +301.0 9.0 +302.0 11.0 +303.0 6.0 +304.0 4.0 +305.0 14.0 +306.0 22.0 +307.0 247.0 +308.0 71.0 +309.0 34.0 +310.0 7.0 +311.0 2.0 +312.0 1.0 +314.0 4.0 +315.0 2.0 +316.0 3.0 +317.0 11.0 +318.0 15.0 +319.0 144.0 +320.0 43.0 +321.0 20.0 +322.0 5.0 +323.0 1.0 +327.0 1.0 +329.0 1.0 +330.0 1.0 +332.0 1.0 +334.0 1.0 +344.0 11.0 +345.0 8.0 +346.0 11.0 +347.0 4.0 +348.0 7.0 +349.0 3.0 +350.0 1.0 +358.0 0.0 +359.0 1.0 +360.0 9.0 +361.0 3.0 +362.0 2.0 +375.0 1.0 +376.0 10.0 +377.0 4.0 +378.0 7.0 +379.0 3.0 +380.0 1.0 +391.0 12.0 +392.0 4.0 +393.0 2.0 +434.0 1.0 +450.0 3.0 +451.0 2.0 + +RETENTIONINDEX: 1777.06 +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1 +INCHIKEY: VRYALKFFQXWPIH-PBXRRBTRSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000475_A178014-101-xxx_NA_1777,06_TRUE_VAR5_ALK_Glucose, 2-deoxy- (1MEOX) (4TMS) MP +NUM PEAKS: 192 +70.0 285.0 +71.0 29.0 +72.0 91.0 +76.0 29.0 +77.0 20.0 +80.0 27.0 +81.0 19.0 +82.0 229.0 +83.0 29.0 +84.0 14.0 +85.0 23.0 +86.0 19.0 +87.0 25.0 +88.0 18.0 +89.0 273.0 +90.0 23.0 +91.0 16.0 +92.0 5.0 +94.0 4.0 +95.0 4.0 +96.0 4.0 +97.0 5.0 +98.0 21.0 +99.0 29.0 +100.0 44.0 +101.0 174.0 +102.0 43.0 +103.0 1000.0 +104.0 98.0 +105.0 719.0 +106.0 67.0 +107.0 29.0 +108.0 22.0 +109.0 5.0 +110.0 10.0 +111.0 12.0 +112.0 24.0 +113.0 42.0 +114.0 25.0 +115.0 44.0 +116.0 67.0 +117.0 412.0 +118.0 46.0 +119.0 47.0 +120.0 5.0 +121.0 4.0 +122.0 6.0 +125.0 4.0 +126.0 10.0 +127.0 21.0 +128.0 36.0 +129.0 277.0 +130.0 48.0 +131.0 129.0 +132.0 25.0 +133.0 347.0 +134.0 48.0 +135.0 30.0 +136.0 4.0 +139.0 5.0 +140.0 27.0 +141.0 10.0 +143.0 43.0 +144.0 34.0 +145.0 32.0 +146.0 8.0 +150.0 18.0 +151.0 7.0 +152.0 9.0 +153.0 6.0 +154.0 10.0 +155.0 59.0 +156.0 45.0 +157.0 105.0 +158.0 51.0 +159.0 19.0 +160.0 7.0 +161.0 10.0 +163.0 86.0 +164.0 14.0 +165.0 9.0 +166.0 8.0 +167.0 5.0 +168.0 44.0 +169.0 10.0 +170.0 8.0 +171.0 14.0 +172.0 392.0 +173.0 210.0 +174.0 273.0 +175.0 62.0 +176.0 15.0 +177.0 13.0 +178.0 4.0 +180.0 16.0 +181.0 23.0 +182.0 18.0 +183.0 7.0 +184.0 22.0 +185.0 6.0 +186.0 50.0 +187.0 40.0 +188.0 24.0 +189.0 234.0 +190.0 50.0 +191.0 126.0 +192.0 22.0 +193.0 11.0 +198.0 20.0 +199.0 4.0 +201.0 5.0 +202.0 7.0 +203.0 26.0 +204.0 286.0 +205.0 611.0 +206.0 130.0 +207.0 65.0 +208.0 10.0 +209.0 4.0 +212.0 53.0 +213.0 9.0 +214.0 20.0 +215.0 21.0 +216.0 20.0 +217.0 757.0 +218.0 183.0 +219.0 75.0 +220.0 13.0 +221.0 37.0 +222.0 11.0 +223.0 6.0 +228.0 14.0 +229.0 40.0 +230.0 20.0 +231.0 17.0 +232.0 17.0 +233.0 6.0 +239.0 4.0 +240.0 7.0 +242.0 14.0 +243.0 11.0 +244.0 26.0 +245.0 35.0 +246.0 15.0 +247.0 6.0 +248.0 8.0 +254.0 6.0 +255.0 16.0 +256.0 11.0 +257.0 7.0 +258.0 3.0 +259.0 9.0 +260.0 11.0 +261.0 3.0 +262.0 4.0 +270.0 26.0 +271.0 10.0 +272.0 11.0 +273.0 5.0 +276.0 471.0 +277.0 176.0 +278.0 65.0 +279.0 18.0 +286.0 11.0 +288.0 107.0 +289.0 26.0 +290.0 11.0 +291.0 24.0 +292.0 7.0 +301.0 11.0 +302.0 16.0 +303.0 6.0 +305.0 25.0 +306.0 19.0 +307.0 194.0 +308.0 55.0 +309.0 26.0 +310.0 6.0 +317.0 8.0 +318.0 10.0 +319.0 262.0 +320.0 78.0 +321.0 36.0 +322.0 7.0 +344.0 8.0 +345.0 9.0 +346.0 7.0 +360.0 11.0 +376.0 9.0 +378.0 15.0 +379.0 8.0 +391.0 8.0 + +RETENTIONINDEX: 1782.32 +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 +INCHIKEY: VRYALKFFQXWPIH-HSUXUTPPSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000476_A178015-101-xxx_NA_1782,32_TRUE_VAR5_ALK_Galactose, 2-deoxy- (1MEOX) (4TMS) MP +NUM PEAKS: 218 +70.0 249.0 +71.0 24.0 +72.0 74.0 +76.0 18.0 +77.0 9.0 +80.0 18.0 +81.0 14.0 +82.0 149.0 +83.0 21.0 +85.0 25.0 +86.0 14.0 +87.0 19.0 +88.0 13.0 +89.0 224.0 +90.0 20.0 +91.0 12.0 +92.0 3.0 +94.0 4.0 +95.0 3.0 +96.0 3.0 +97.0 4.0 +98.0 13.0 +99.0 25.0 +100.0 37.0 +101.0 156.0 +102.0 51.0 +103.0 1000.0 +104.0 109.0 +105.0 793.0 +106.0 77.0 +107.0 34.0 +108.0 21.0 +109.0 5.0 +110.0 10.0 +111.0 12.0 +112.0 24.0 +113.0 35.0 +114.0 22.0 +115.0 38.0 +116.0 69.0 +117.0 329.0 +118.0 41.0 +119.0 42.0 +120.0 5.0 +121.0 3.0 +122.0 7.0 +125.0 5.0 +126.0 16.0 +127.0 18.0 +128.0 35.0 +129.0 248.0 +130.0 47.0 +131.0 121.0 +132.0 25.0 +133.0 320.0 +134.0 47.0 +135.0 28.0 +136.0 3.0 +139.0 5.0 +140.0 21.0 +141.0 8.0 +143.0 33.0 +144.0 20.0 +145.0 26.0 +146.0 9.0 +150.0 18.0 +151.0 8.0 +152.0 7.0 +153.0 5.0 +154.0 13.0 +155.0 50.0 +156.0 37.0 +157.0 89.0 +158.0 52.0 +159.0 14.0 +160.0 6.0 +161.0 8.0 +162.0 6.0 +163.0 87.0 +164.0 14.0 +165.0 9.0 +166.0 7.0 +167.0 6.0 +168.0 49.0 +169.0 9.0 +170.0 8.0 +171.0 12.0 +172.0 317.0 +173.0 203.0 +174.0 198.0 +175.0 53.0 +176.0 13.0 +177.0 10.0 +178.0 2.0 +179.0 2.0 +180.0 13.0 +181.0 21.0 +182.0 15.0 +183.0 5.0 +184.0 19.0 +185.0 5.0 +186.0 34.0 +187.0 37.0 +188.0 19.0 +189.0 228.0 +190.0 54.0 +191.0 117.0 +192.0 20.0 +193.0 10.0 +194.0 3.0 +196.0 2.0 +197.0 2.0 +198.0 18.0 +199.0 5.0 +201.0 4.0 +202.0 6.0 +203.0 23.0 +204.0 171.0 +205.0 361.0 +206.0 83.0 +207.0 45.0 +208.0 8.0 +209.0 4.0 +210.0 2.0 +211.0 6.0 +212.0 44.0 +213.0 10.0 +214.0 27.0 +215.0 45.0 +216.0 35.0 +217.0 801.0 +218.0 200.0 +219.0 89.0 +220.0 15.0 +221.0 25.0 +222.0 8.0 +223.0 4.0 +224.0 2.0 +228.0 15.0 +229.0 30.0 +230.0 16.0 +231.0 14.0 +232.0 24.0 +233.0 4.0 +238.0 2.0 +239.0 4.0 +240.0 6.0 +241.0 3.0 +242.0 20.0 +243.0 10.0 +244.0 33.0 +245.0 34.0 +246.0 14.0 +247.0 11.0 +248.0 12.0 +249.0 3.0 +250.0 2.0 +255.0 17.0 +256.0 14.0 +257.0 6.0 +258.0 4.0 +259.0 4.0 +260.0 8.0 +261.0 2.0 +263.0 2.0 +264.0 2.0 +266.0 1.0 +268.0 2.0 +270.0 19.0 +271.0 10.0 +272.0 10.0 +273.0 5.0 +274.0 6.0 +275.0 12.0 +276.0 328.0 +277.0 148.0 +278.0 54.0 +279.0 17.0 +280.0 4.0 +284.0 1.0 +285.0 1.0 +286.0 10.0 +287.0 6.0 +288.0 97.0 +289.0 24.0 +290.0 9.0 +291.0 21.0 +301.0 15.0 +302.0 19.0 +303.0 7.0 +305.0 24.0 +306.0 35.0 +307.0 289.0 +308.0 67.0 +309.0 34.0 +310.0 7.0 +311.0 2.0 +312.0 1.0 +313.0 1.0 +315.0 2.0 +316.0 5.0 +318.0 18.0 +319.0 276.0 +320.0 67.0 +321.0 32.0 +322.0 10.0 +323.0 3.0 +333.0 2.0 +343.0 1.0 +344.0 16.0 +345.0 15.0 +360.0 17.0 +376.0 11.0 +378.0 28.0 +380.0 4.0 +381.0 1.0 +391.0 15.0 +395.0 0.0 + +RETENTIONINDEX: 1775.82 +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1 +INCHIKEY: VRYALKFFQXWPIH-PBXRRBTRSA-N +FORMULA: C19H47NO5Si4 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000475_A178016-101-xxx_NA_1775,82_TRUE_VAR5_ALK_Glucose, 2-deoxy- (1MEOX) (4TMS) BP +NUM PEAKS: 200 +70.0 17.0 +71.0 23.0 +72.0 75.0 +76.0 22.0 +77.0 11.0 +80.0 8.0 +81.0 19.0 +82.0 27.0 +83.0 10.0 +84.0 8.0 +85.0 21.0 +86.0 5.0 +87.0 27.0 +88.0 20.0 +89.0 281.0 +90.0 24.0 +91.0 16.0 +96.0 4.0 +97.0 5.0 +98.0 32.0 +99.0 31.0 +100.0 62.0 +101.0 156.0 +102.0 35.0 +103.0 984.0 +104.0 99.0 +105.0 76.0 +106.0 7.0 +107.0 5.0 +108.0 14.0 +109.0 3.0 +110.0 4.0 +111.0 12.0 +112.0 11.0 +113.0 44.0 +114.0 14.0 +115.0 36.0 +116.0 68.0 +117.0 399.0 +118.0 46.0 +119.0 48.0 +120.0 6.0 +121.0 3.0 +126.0 278.0 +127.0 52.0 +128.0 38.0 +129.0 261.0 +130.0 43.0 +131.0 140.0 +132.0 26.0 +133.0 360.0 +134.0 52.0 +135.0 32.0 +136.0 4.0 +140.0 61.0 +141.0 14.0 +142.0 972.0 +143.0 170.0 +144.0 62.0 +145.0 36.0 +146.0 10.0 +150.0 17.0 +151.0 7.0 +152.0 10.0 +153.0 20.0 +154.0 186.0 +155.0 56.0 +156.0 60.0 +157.0 61.0 +158.0 27.0 +159.0 21.0 +160.0 11.0 +161.0 10.0 +162.0 5.0 +163.0 40.0 +164.0 10.0 +165.0 5.0 +166.0 5.0 +168.0 13.0 +169.0 6.0 +170.0 9.0 +171.0 14.0 +172.0 39.0 +173.0 205.0 +174.0 754.0 +175.0 134.0 +176.0 38.0 +177.0 17.0 +178.0 4.0 +180.0 19.0 +181.0 5.0 +182.0 8.0 +185.0 21.0 +186.0 76.0 +187.0 54.0 +188.0 20.0 +189.0 308.0 +190.0 66.0 +191.0 114.0 +192.0 20.0 +193.0 10.0 +198.0 6.0 +200.0 90.0 +201.0 20.0 +202.0 12.0 +203.0 32.0 +204.0 357.0 +205.0 695.0 +206.0 159.0 +207.0 79.0 +208.0 11.0 +209.0 3.0 +212.0 22.0 +213.0 5.0 +214.0 20.0 +215.0 21.0 +216.0 38.0 +217.0 1000.0 +218.0 261.0 +219.0 105.0 +220.0 20.0 +221.0 48.0 +222.0 12.0 +223.0 6.0 +226.0 3.0 +227.0 5.0 +228.0 39.0 +229.0 29.0 +230.0 14.0 +231.0 10.0 +232.0 42.0 +233.0 14.0 +234.0 6.0 +238.0 2.0 +240.0 5.0 +242.0 7.0 +243.0 28.0 +244.0 283.0 +245.0 74.0 +246.0 34.0 +247.0 8.0 +248.0 24.0 +249.0 6.0 +254.0 8.0 +255.0 4.0 +256.0 11.0 +257.0 4.0 +259.0 7.0 +260.0 5.0 +262.0 6.0 +263.0 2.0 +265.0 4.0 +270.0 17.0 +271.0 6.0 +272.0 4.0 +275.0 12.0 +276.0 165.0 +277.0 130.0 +278.0 43.0 +279.0 16.0 +280.0 4.0 +286.0 6.0 +288.0 131.0 +289.0 33.0 +290.0 14.0 +291.0 39.0 +292.0 11.0 +293.0 5.0 +301.0 12.0 +302.0 19.0 +303.0 7.0 +304.0 4.0 +305.0 14.0 +306.0 21.0 +307.0 294.0 +308.0 85.0 +309.0 43.0 +310.0 9.0 +311.0 3.0 +314.0 3.0 +317.0 11.0 +318.0 12.0 +319.0 228.0 +320.0 70.0 +321.0 33.0 +322.0 7.0 +344.0 7.0 +345.0 7.0 +346.0 7.0 +348.0 8.0 +360.0 9.0 +361.0 4.0 +376.0 11.0 +377.0 4.0 +378.0 11.0 +379.0 4.0 +391.0 14.0 +392.0 4.0 +393.0 2.0 +450.0 3.0 + +RETENTIONINDEX: 1789.05 +INCHI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +INCHIKEY: CBQJSKKFNMDLON-JTQLQIEISA-N +FORMULA: C17H29NO3Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000992_A178017-101-xxx_NA_1789,05_TRUE_VAR5_ALK_Phenylalanine, N-acetyl- (2TMS) +NUM PEAKS: 261 +70.0 40.0 +71.0 22.0 +72.0 96.0 +76.0 70.0 +77.0 227.0 +78.0 98.0 +79.0 17.0 +80.0 1.0 +81.0 2.0 +82.0 48.0 +83.0 6.0 +84.0 23.0 +85.0 19.0 +86.0 29.0 +87.0 23.0 +88.0 8.0 +89.0 48.0 +90.0 22.0 +91.0 531.0 +92.0 56.0 +93.0 11.0 +94.0 2.0 +95.0 2.0 +96.0 1.0 +98.0 11.0 +99.0 9.0 +100.0 323.0 +101.0 95.0 +102.0 78.0 +103.0 319.0 +104.0 158.0 +105.0 39.0 +106.0 3.0 +107.0 4.0 +108.0 1.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 4.0 +113.0 8.0 +114.0 58.0 +115.0 56.0 +116.0 122.0 +117.0 83.0 +118.0 53.0 +119.0 55.0 +120.0 58.0 +121.0 24.0 +122.0 3.0 +123.0 2.0 +124.0 1.0 +125.0 1.0 +126.0 3.0 +127.0 3.0 +128.0 22.0 +129.0 26.0 +130.0 116.0 +131.0 157.0 +132.0 57.0 +133.0 156.0 +134.0 26.0 +135.0 35.0 +136.0 5.0 +137.0 5.0 +138.0 1.0 +139.0 1.0 +140.0 2.0 +141.0 2.0 +142.0 38.0 +143.0 17.0 +144.0 417.0 +145.0 75.0 +146.0 44.0 +150.0 13.0 +151.0 5.0 +152.0 1.0 +153.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 7.0 +157.0 3.0 +158.0 7.0 +159.0 13.0 +160.0 27.0 +161.0 56.0 +162.0 32.0 +163.0 25.0 +164.0 5.0 +165.0 2.0 +166.0 1.0 +167.0 0.0 +168.0 1.0 +169.0 1.0 +170.0 8.0 +171.0 2.0 +172.0 13.0 +173.0 4.0 +174.0 10.0 +175.0 13.0 +176.0 15.0 +177.0 11.0 +178.0 4.0 +179.0 3.0 +180.0 1.0 +181.0 1.0 +182.0 1.0 +183.0 1.0 +184.0 2.0 +185.0 1.0 +186.0 2.0 +187.0 2.0 +188.0 6.0 +189.0 9.0 +190.0 45.0 +191.0 13.0 +192.0 272.0 +193.0 285.0 +194.0 60.0 +195.0 15.0 +196.0 2.0 +197.0 1.0 +198.0 1.0 +199.0 1.0 +200.0 5.0 +201.0 2.0 +202.0 14.0 +203.0 7.0 +204.0 9.0 +205.0 92.0 +206.0 20.0 +207.0 17.0 +208.0 4.0 +209.0 2.0 +210.0 1.0 +211.0 1.0 +212.0 1.0 +213.0 1.0 +214.0 3.0 +215.0 2.0 +216.0 4.0 +217.0 5.0 +218.0 1000.0 +219.0 226.0 +220.0 125.0 +221.0 25.0 +222.0 8.0 +223.0 3.0 +224.0 2.0 +225.0 1.0 +226.0 1.0 +227.0 0.0 +228.0 0.0 +230.0 3.0 +231.0 1.0 +232.0 5.0 +233.0 9.0 +234.0 670.0 +235.0 138.0 +236.0 40.0 +237.0 7.0 +238.0 2.0 +239.0 2.0 +240.0 2.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 2.0 +245.0 11.0 +246.0 16.0 +247.0 5.0 +248.0 3.0 +249.0 2.0 +250.0 2.0 +251.0 3.0 +252.0 1.0 +253.0 1.0 +254.0 0.0 +258.0 0.0 +259.0 3.0 +260.0 728.0 +261.0 172.0 +262.0 77.0 +263.0 13.0 +264.0 8.0 +265.0 2.0 +266.0 36.0 +267.0 28.0 +268.0 10.0 +269.0 3.0 +270.0 1.0 +271.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 1.0 +278.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 1.0 +282.0 0.0 +283.0 1.0 +284.0 1.0 +285.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 1.0 +293.0 1.0 +294.0 1.0 +295.0 1.0 +296.0 1.0 +297.0 0.0 +298.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 1.0 +308.0 88.0 +309.0 36.0 +310.0 14.0 +311.0 4.0 +312.0 1.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 1.0 +336.0 63.0 +337.0 20.0 +338.0 8.0 +339.0 1.0 +340.0 0.0 +341.0 0.0 +347.0 0.0 +350.0 3.0 +351.0 42.0 +352.0 14.0 +353.0 5.0 +354.0 1.0 +363.0 0.0 +424.0 0.0 +520.0 0.0 + +RETENTIONINDEX: 1781.11 +INCHI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N +FORMULA: C13H30N2O3Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001165_A178020-101-xxx_NA_1781,11_TRUE_VAR5_ALK_Glutamine, N-gamma-ethyl- (2TMS) +NUM PEAKS: 356 +70.0 55.0 +71.0 23.0 +72.0 124.0 +76.0 42.0 +77.0 40.0 +78.0 5.0 +79.0 10.0 +80.0 7.0 +81.0 11.0 +82.0 106.0 +83.0 119.0 +84.0 111.0 +85.0 31.0 +86.0 51.0 +87.0 40.0 +88.0 10.0 +89.0 7.0 +90.0 2.0 +91.0 2.0 +92.0 3.0 +93.0 5.0 +94.0 31.0 +95.0 9.0 +96.0 10.0 +97.0 6.0 +98.0 27.0 +99.0 18.0 +100.0 140.0 +101.0 94.0 +102.0 91.0 +103.0 30.0 +104.0 7.0 +105.0 5.0 +106.0 1.0 +107.0 1.0 +108.0 2.0 +109.0 7.0 +110.0 12.0 +111.0 1000.0 +112.0 118.0 +113.0 16.0 +114.0 91.0 +115.0 32.0 +116.0 29.0 +117.0 25.0 +118.0 10.0 +119.0 8.0 +120.0 1.0 +121.0 1.0 +122.0 2.0 +123.0 1.0 +124.0 3.0 +125.0 2.0 +126.0 6.0 +127.0 7.0 +128.0 113.0 +129.0 37.0 +130.0 31.0 +131.0 39.0 +132.0 28.0 +133.0 51.0 +134.0 9.0 +135.0 5.0 +136.0 1.0 +137.0 1.0 +138.0 2.0 +139.0 6.0 +140.0 21.0 +141.0 5.0 +142.0 47.0 +143.0 20.0 +144.0 34.0 +145.0 8.0 +146.0 6.0 +150.0 3.0 +151.0 2.0 +152.0 2.0 +153.0 2.0 +154.0 6.0 +155.0 6.0 +156.0 361.0 +157.0 62.0 +158.0 41.0 +159.0 156.0 +160.0 26.0 +161.0 9.0 +162.0 2.0 +163.0 3.0 +164.0 1.0 +165.0 1.0 +166.0 1.0 +167.0 6.0 +168.0 13.0 +169.0 3.0 +170.0 4.0 +171.0 3.0 +172.0 10.0 +173.0 12.0 +174.0 6.0 +175.0 2.0 +176.0 2.0 +177.0 1.0 +178.0 1.0 +179.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 1.0 +183.0 14.0 +184.0 38.0 +185.0 22.0 +186.0 8.0 +187.0 2.0 +188.0 5.0 +189.0 1.0 +190.0 1.0 +191.0 0.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 1.0 +196.0 1.0 +197.0 1.0 +198.0 1.0 +199.0 5.0 +200.0 20.0 +201.0 562.0 +202.0 96.0 +203.0 31.0 +204.0 13.0 +205.0 2.0 +206.0 1.0 +207.0 0.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 1.0 +212.0 1.0 +213.0 22.0 +214.0 9.0 +215.0 3.0 +216.0 3.0 +217.0 1.0 +218.0 21.0 +219.0 6.0 +220.0 2.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 3.0 +229.0 15.0 +230.0 13.0 +231.0 3.0 +232.0 8.0 +233.0 2.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +238.0 0.0 +240.0 0.0 +241.0 1.0 +242.0 0.0 +243.0 0.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 38.0 +258.0 14.0 +259.0 6.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +267.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 1.0 +273.0 2.0 +274.0 4.0 +275.0 8.0 +276.0 2.0 +277.0 1.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 0.0 +285.0 1.0 +286.0 1.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 1.0 +301.0 0.0 +302.0 0.0 +303.0 5.0 +304.0 1.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +315.0 0.0 +317.0 0.0 +318.0 8.0 +319.0 2.0 +320.0 1.0 +321.0 0.0 +322.0 0.0 +324.0 0.0 +328.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +337.0 0.0 +348.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 0.0 +358.0 0.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +367.0 0.0 +368.0 0.0 +374.0 0.0 +376.0 0.0 +377.0 0.0 +381.0 0.0 +384.0 0.0 +387.0 0.0 +389.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +399.0 0.0 +404.0 0.0 +407.0 0.0 +408.0 0.0 +411.0 0.0 +416.0 0.0 +418.0 0.0 +419.0 0.0 +420.0 0.0 +421.0 0.0 +422.0 0.0 +423.0 0.0 +425.0 0.0 +430.0 0.0 +432.0 0.0 +434.0 0.0 +435.0 0.0 +437.0 0.0 +438.0 0.0 +439.0 0.0 +446.0 0.0 +448.0 0.0 +450.0 0.0 +452.0 0.0 +455.0 0.0 +456.0 0.0 +458.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +465.0 0.0 +466.0 0.0 +468.0 0.0 +471.0 0.0 +473.0 0.0 +479.0 0.0 +482.0 0.0 +483.0 0.0 +484.0 0.0 +486.0 0.0 +489.0 0.0 +492.0 0.0 +494.0 0.0 +495.0 0.0 +497.0 0.0 +499.0 0.0 +501.0 0.0 +503.0 0.0 +504.0 0.0 +507.0 0.0 +509.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +513.0 0.0 +514.0 0.0 +515.0 0.0 +516.0 0.0 +518.0 0.0 +520.0 0.0 +521.0 0.0 +525.0 0.0 +528.0 0.0 +529.0 0.0 +531.0 0.0 +532.0 0.0 +534.0 0.0 +536.0 0.0 +539.0 0.0 +540.0 0.0 +541.0 0.0 +544.0 0.0 +547.0 0.0 +548.0 0.0 +551.0 0.0 +558.0 0.0 +559.0 0.0 +562.0 0.0 +563.0 0.0 +566.0 0.0 +568.0 0.0 +569.0 0.0 +571.0 0.0 +573.0 0.0 +576.0 0.0 +578.0 0.0 +580.0 0.0 +581.0 0.0 +586.0 0.0 +587.0 0.0 +588.0 0.0 +589.0 0.0 +590.0 0.0 +592.0 0.0 +594.0 0.0 +595.0 0.0 +596.0 0.0 +597.0 0.0 +598.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1789.22 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A180002-101-xxx_NA_1789,22_PRED_VAR5_ALK_similar to Fructose Derivate +NUM PEAKS: 118 +70.0 9.0 +72.0 52.0 +76.0 13.0 +77.0 7.0 +81.0 9.0 +83.0 10.0 +85.0 7.0 +87.0 12.0 +88.0 31.0 +89.0 40.0 +90.0 5.0 +99.0 12.0 +101.0 37.0 +102.0 10.0 +103.0 242.0 +104.0 21.0 +105.0 13.0 +109.0 7.0 +111.0 9.0 +113.0 24.0 +115.0 13.0 +116.0 8.0 +117.0 81.0 +118.0 6.0 +119.0 14.0 +125.0 6.0 +127.0 12.0 +129.0 174.0 +130.0 20.0 +131.0 65.0 +132.0 10.0 +133.0 143.0 +134.0 19.0 +135.0 15.0 +140.0 7.0 +141.0 44.0 +142.0 18.0 +143.0 64.0 +144.0 8.0 +145.0 10.0 +146.0 5.0 +150.0 8.0 +151.0 7.0 +155.0 7.0 +156.0 4.0 +157.0 36.0 +158.0 7.0 +159.0 7.0 +161.0 7.0 +163.0 7.0 +169.0 31.0 +170.0 4.0 +173.0 4.0 +175.0 7.0 +177.0 14.0 +183.0 4.0 +185.0 4.0 +187.0 4.0 +189.0 59.0 +190.0 12.0 +191.0 93.0 +192.0 16.0 +193.0 7.0 +201.0 8.0 +203.0 18.0 +205.0 37.0 +206.0 6.0 +207.0 15.0 +208.0 4.0 +213.0 5.0 +215.0 61.0 +216.0 12.0 +217.0 1000.0 +218.0 203.0 +219.0 107.0 +220.0 15.0 +221.0 23.0 +222.0 5.0 +229.0 21.0 +230.0 50.0 +231.0 25.0 +232.0 8.0 +233.0 8.0 +243.0 14.0 +244.0 5.0 +245.0 9.0 +247.0 5.0 +257.0 127.0 +258.0 27.0 +259.0 13.0 +271.0 6.0 +277.0 6.0 +291.0 21.0 +293.0 14.0 +295.0 4.0 +303.0 30.0 +304.0 11.0 +305.0 17.0 +306.0 7.0 +317.0 7.0 +318.0 5.0 +319.0 34.0 +320.0 11.0 +321.0 6.0 +331.0 6.0 +345.0 12.0 +346.0 6.0 +347.0 27.0 +348.0 12.0 +349.0 8.0 +361.0 9.0 +435.0 17.0 +436.0 19.0 +437.0 197.0 +438.0 86.0 +439.0 43.0 +440.0 15.0 +441.0 5.0 + +RETENTIONINDEX: 1794.63 +INCHI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N +FORMULA: C19H42O5Si4 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000607_A181002-101-xxx_NA_1794,63_TRUE_VAR5_ALK_Shikimic acid (4TMS) +NUM PEAKS: 162 +70.0 4.0 +71.0 11.0 +76.0 10.0 +77.0 18.0 +78.0 4.0 +79.0 7.0 +81.0 7.0 +83.0 6.0 +85.0 7.0 +87.0 5.0 +88.0 4.0 +89.0 18.0 +91.0 15.0 +92.0 5.0 +93.0 21.0 +94.0 5.0 +95.0 8.0 +96.0 5.0 +97.0 5.0 +98.0 3.0 +99.0 6.0 +101.0 23.0 +102.0 6.0 +103.0 85.0 +104.0 10.0 +105.0 22.0 +106.0 4.0 +107.0 4.0 +109.0 7.0 +111.0 10.0 +112.0 2.0 +113.0 5.0 +115.0 10.0 +116.0 17.0 +117.0 21.0 +118.0 4.0 +119.0 13.0 +120.0 2.0 +121.0 11.0 +123.0 8.0 +125.0 8.0 +126.0 3.0 +127.0 3.0 +129.0 15.0 +131.0 40.0 +132.0 9.0 +133.0 108.0 +134.0 15.0 +135.0 15.0 +136.0 3.0 +137.0 5.0 +139.0 7.0 +140.0 3.0 +141.0 20.0 +142.0 9.0 +143.0 6.0 +145.0 4.0 +150.0 6.0 +151.0 20.0 +152.0 4.0 +153.0 6.0 +154.0 3.0 +155.0 4.0 +156.0 3.0 +157.0 4.0 +159.0 2.0 +161.0 3.0 +163.0 5.0 +164.0 3.0 +165.0 9.0 +166.0 6.0 +167.0 27.0 +168.0 6.0 +169.0 9.0 +170.0 2.0 +175.0 3.0 +177.0 7.0 +179.0 5.0 +180.0 12.0 +181.0 18.0 +182.0 6.0 +183.0 5.0 +189.0 59.0 +190.0 14.0 +191.0 34.0 +192.0 6.0 +193.0 26.0 +194.0 5.0 +195.0 14.0 +196.0 3.0 +197.0 3.0 +199.0 2.0 +203.0 11.0 +204.0 1000.0 +205.0 202.0 +206.0 92.0 +207.0 18.0 +208.0 4.0 +209.0 5.0 +210.0 3.0 +211.0 3.0 +215.0 4.0 +217.0 36.0 +218.0 11.0 +221.0 20.0 +222.0 5.0 +223.0 9.0 +224.0 3.0 +225.0 5.0 +227.0 2.0 +229.0 3.0 +239.0 20.0 +240.0 6.0 +241.0 7.0 +242.0 2.0 +243.0 13.0 +244.0 4.0 +245.0 2.0 +253.0 7.0 +254.0 54.0 +255.0 77.0 +256.0 21.0 +257.0 11.0 +258.0 8.0 +265.0 8.0 +266.0 3.0 +267.0 21.0 +268.0 6.0 +269.0 5.0 +281.0 5.0 +282.0 37.0 +283.0 20.0 +284.0 8.0 +285.0 3.0 +305.0 5.0 +306.0 2.0 +312.0 4.0 +313.0 3.0 +329.0 4.0 +331.0 15.0 +332.0 5.0 +333.0 3.0 +341.0 2.0 +342.0 4.0 +343.0 4.0 +344.0 2.0 +346.0 3.0 +355.0 5.0 +356.0 12.0 +357.0 43.0 +358.0 16.0 +359.0 9.0 +360.0 2.0 +371.0 3.0 +372.0 40.0 +373.0 14.0 +374.0 7.0 +447.0 8.0 +448.0 4.0 +462.0 14.0 +463.0 6.0 +464.0 3.0 + +RETENTIONINDEX: 1796.98 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A181004-101-xxx_NA_1796,98_PRED_VAR5_ALK_similar to Fructose Derivate +NUM PEAKS: 90 +76.0 9.0 +77.0 7.0 +81.0 9.0 +83.0 9.0 +87.0 10.0 +88.0 17.0 +89.0 26.0 +101.0 30.0 +103.0 150.0 +104.0 16.0 +111.0 9.0 +113.0 20.0 +115.0 15.0 +117.0 101.0 +118.0 7.0 +119.0 14.0 +125.0 7.0 +127.0 12.0 +129.0 133.0 +130.0 23.0 +131.0 49.0 +133.0 112.0 +134.0 16.0 +135.0 11.0 +141.0 38.0 +142.0 14.0 +143.0 60.0 +144.0 9.0 +145.0 8.0 +155.0 8.0 +156.0 5.0 +157.0 33.0 +159.0 6.0 +161.0 7.0 +163.0 7.0 +169.0 37.0 +171.0 4.0 +177.0 13.0 +185.0 4.0 +189.0 56.0 +191.0 85.0 +192.0 13.0 +201.0 6.0 +203.0 18.0 +205.0 40.0 +207.0 26.0 +215.0 57.0 +217.0 1000.0 +218.0 195.0 +219.0 110.0 +220.0 17.0 +221.0 24.0 +222.0 5.0 +229.0 21.0 +230.0 48.0 +231.0 28.0 +232.0 8.0 +233.0 6.0 +243.0 15.0 +245.0 9.0 +247.0 5.0 +257.0 115.0 +258.0 27.0 +259.0 13.0 +271.0 10.0 +277.0 9.0 +291.0 23.0 +292.0 27.0 +293.0 15.0 +294.0 4.0 +303.0 34.0 +304.0 10.0 +305.0 25.0 +317.0 6.0 +319.0 35.0 +320.0 11.0 +321.0 6.0 +331.0 6.0 +333.0 31.0 +345.0 16.0 +346.0 8.0 +347.0 35.0 +348.0 10.0 +349.0 7.0 +361.0 13.0 +435.0 14.0 +437.0 217.0 +438.0 89.0 +439.0 46.0 +440.0 12.0 + +RETENTIONINDEX: 1792.0 +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A181005-101-xxx_NA_1792_PRED_VAR5_ALK_NA +NUM PEAKS: 37 +98.0 13.0 +109.0 8.0 +134.0 34.0 +137.0 18.0 +161.0 9.0 +169.0 16.0 +189.0 101.0 +190.0 29.0 +191.0 631.0 +192.0 108.0 +203.0 22.0 +204.0 1000.0 +205.0 195.0 +206.0 75.0 +209.0 15.0 +210.0 13.0 +218.0 71.0 +219.0 33.0 +220.0 9.0 +221.0 15.0 +223.0 8.0 +231.0 22.0 +233.0 8.0 +243.0 28.0 +244.0 11.0 +245.0 8.0 +272.0 5.0 +305.0 17.0 +307.0 8.0 +319.0 6.0 +325.0 6.0 +368.0 10.0 +369.0 19.0 +370.0 11.0 +384.0 5.0 +423.0 9.0 +434.0 8.0 + +RETENTIONINDEX: 1790.95 +INCHI: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) +INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N +FORMULA: C15H32O4Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000857_A181007-101-xxx_NA_1790,95_TRUE_VAR5_ALK_Azelaic Acid (2TMS) +NUM PEAKS: 357 +70.0 42.0 +71.0 56.0 +72.0 277.0 +76.0 273.0 +77.0 215.0 +78.0 27.0 +79.0 365.0 +80.0 49.0 +81.0 315.0 +82.0 64.0 +83.0 411.0 +84.0 64.0 +85.0 107.0 +86.0 56.0 +87.0 40.0 +88.0 43.0 +89.0 76.0 +90.0 13.0 +91.0 79.0 +92.0 14.0 +93.0 225.0 +94.0 23.0 +95.0 65.0 +96.0 67.0 +97.0 293.0 +98.0 52.0 +99.0 96.0 +100.0 25.0 +101.0 84.0 +102.0 20.0 +103.0 59.0 +104.0 8.0 +105.0 71.0 +106.0 14.0 +107.0 289.0 +108.0 32.0 +109.0 146.0 +110.0 45.0 +111.0 270.0 +112.0 26.0 +113.0 15.0 +114.0 6.0 +115.0 74.0 +116.0 291.0 +117.0 901.0 +118.0 99.0 +119.0 58.0 +120.0 13.0 +121.0 10.0 +122.0 4.0 +123.0 126.0 +124.0 183.0 +125.0 104.0 +126.0 12.0 +127.0 14.0 +128.0 11.0 +129.0 1000.0 +130.0 130.0 +131.0 143.0 +132.0 81.0 +133.0 230.0 +134.0 42.0 +135.0 126.0 +136.0 15.0 +137.0 41.0 +138.0 4.0 +139.0 6.0 +140.0 2.0 +141.0 23.0 +142.0 12.0 +143.0 77.0 +144.0 14.0 +145.0 91.0 +146.0 18.0 +150.0 140.0 +151.0 109.0 +152.0 508.0 +153.0 121.0 +154.0 16.0 +155.0 38.0 +156.0 24.0 +157.0 55.0 +158.0 13.0 +159.0 43.0 +160.0 7.0 +161.0 5.0 +162.0 20.0 +163.0 11.0 +164.0 3.0 +165.0 15.0 +166.0 4.0 +167.0 17.0 +168.0 4.0 +169.0 47.0 +170.0 19.0 +171.0 152.0 +172.0 33.0 +173.0 20.0 +174.0 14.0 +175.0 5.0 +176.0 1.0 +177.0 4.0 +178.0 1.0 +179.0 3.0 +180.0 2.0 +181.0 15.0 +182.0 4.0 +183.0 106.0 +184.0 19.0 +185.0 95.0 +186.0 24.0 +187.0 15.0 +188.0 28.0 +189.0 50.0 +190.0 17.0 +191.0 52.0 +192.0 9.0 +193.0 7.0 +194.0 12.0 +195.0 2.0 +196.0 2.0 +197.0 28.0 +198.0 8.0 +199.0 122.0 +200.0 38.0 +201.0 575.0 +202.0 76.0 +203.0 44.0 +204.0 358.0 +205.0 67.0 +206.0 36.0 +207.0 7.0 +208.0 2.0 +209.0 42.0 +210.0 8.0 +211.0 5.0 +212.0 5.0 +213.0 1.0 +214.0 55.0 +215.0 19.0 +216.0 5.0 +217.0 200.0 +218.0 38.0 +219.0 24.0 +220.0 3.0 +221.0 9.0 +222.0 1.0 +223.0 1.0 +224.0 1.0 +225.0 44.0 +226.0 10.0 +227.0 17.0 +228.0 3.0 +229.0 3.0 +230.0 1.0 +231.0 12.0 +232.0 4.0 +233.0 2.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +239.0 2.0 +240.0 1.0 +241.0 9.0 +242.0 16.0 +243.0 25.0 +244.0 5.0 +245.0 8.0 +246.0 3.0 +247.0 1.0 +248.0 1.0 +249.0 1.0 +250.0 0.0 +251.0 1.0 +252.0 0.0 +253.0 1.0 +254.0 3.0 +255.0 5.0 +256.0 2.0 +257.0 9.0 +258.0 8.0 +259.0 5.0 +260.0 2.0 +261.0 1.0 +262.0 1.0 +263.0 1.0 +264.0 1.0 +265.0 1.0 +266.0 0.0 +267.0 1.0 +268.0 1.0 +269.0 1.0 +270.0 10.0 +271.0 1.0 +272.0 1.0 +273.0 54.0 +274.0 11.0 +275.0 6.0 +276.0 4.0 +277.0 1.0 +278.0 1.0 +279.0 0.0 +280.0 0.0 +281.0 1.0 +282.0 2.0 +283.0 2.0 +284.0 1.0 +285.0 1.0 +287.0 1.0 +288.0 1.0 +289.0 2.0 +290.0 1.0 +291.0 1.0 +292.0 0.0 +294.0 0.0 +295.0 1.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 5.0 +300.0 13.0 +301.0 9.0 +302.0 4.0 +303.0 2.0 +304.0 0.0 +305.0 1.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 10.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 4.0 +317.0 495.0 +318.0 119.0 +319.0 45.0 +320.0 7.0 +321.0 1.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +331.0 1.0 +332.0 1.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +354.0 0.0 +358.0 1.0 +360.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +381.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +399.0 0.0 +401.0 0.0 +403.0 0.0 +407.0 0.0 +408.0 0.0 +409.0 0.0 +422.0 0.0 +424.0 0.0 +425.0 0.0 +430.0 0.0 +435.0 0.0 +438.0 0.0 +439.0 0.0 +442.0 0.0 +444.0 0.0 +445.0 0.0 +446.0 0.0 +448.0 0.0 +450.0 0.0 +452.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 0.0 +465.0 0.0 +466.0 0.0 +467.0 0.0 +471.0 0.0 +472.0 0.0 +475.0 0.0 +476.0 0.0 +478.0 0.0 +479.0 0.0 +480.0 0.0 +485.0 0.0 +487.0 0.0 +490.0 0.0 +491.0 0.0 +494.0 0.0 +496.0 0.0 +499.0 0.0 +504.0 0.0 +505.0 0.0 +507.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +514.0 0.0 +517.0 0.0 +521.0 0.0 +523.0 0.0 +525.0 0.0 +528.0 0.0 +529.0 0.0 +531.0 0.0 +533.0 0.0 +534.0 0.0 +535.0 0.0 +538.0 0.0 +539.0 0.0 +540.0 0.0 +541.0 0.0 +544.0 0.0 +547.0 0.0 +549.0 0.0 +553.0 0.0 +561.0 0.0 +564.0 0.0 +566.0 0.0 +568.0 0.0 +572.0 0.0 +573.0 0.0 +575.0 0.0 +576.0 0.0 +579.0 0.0 +580.0 0.0 +583.0 0.0 +585.0 0.0 +586.0 0.0 +588.0 0.0 +592.0 0.0 +593.0 0.0 +595.0 0.0 +596.0 0.0 + +RETENTIONINDEX: 1816.46 +INCHI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +INCHIKEY: CBQJSKKFNMDLON-JTQLQIEISA-N +FORMULA: C14H21NO3Si +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000992_A181015-101-xxx_NA_1816,46_TRUE_VAR5_ALK_Phenylalanine, N-acetyl- (1TMS) +NUM PEAKS: 191 +70.0 14.0 +71.0 9.0 +72.0 33.0 +76.0 105.0 +77.0 300.0 +78.0 77.0 +79.0 31.0 +80.0 6.0 +81.0 2.0 +82.0 2.0 +83.0 3.0 +84.0 6.0 +85.0 23.0 +86.0 53.0 +87.0 43.0 +88.0 13.0 +89.0 85.0 +90.0 41.0 +91.0 750.0 +92.0 100.0 +93.0 54.0 +94.0 6.0 +95.0 2.0 +96.0 1.0 +97.0 1.0 +98.0 3.0 +99.0 7.0 +100.0 21.0 +101.0 15.0 +102.0 87.0 +103.0 264.0 +104.0 368.0 +105.0 48.0 +106.0 4.0 +107.0 3.0 +108.0 1.0 +109.0 0.0 +110.0 1.0 +111.0 0.0 +112.0 1.0 +113.0 1.0 +114.0 7.0 +115.0 16.0 +116.0 165.0 +117.0 85.0 +118.0 119.0 +119.0 99.0 +120.0 1000.0 +121.0 96.0 +122.0 5.0 +123.0 2.0 +124.0 0.0 +125.0 0.0 +126.0 0.0 +127.0 1.0 +128.0 13.0 +129.0 15.0 +130.0 275.0 +131.0 156.0 +132.0 39.0 +133.0 12.0 +134.0 4.0 +135.0 113.0 +136.0 16.0 +137.0 7.0 +138.0 1.0 +139.0 0.0 +140.0 1.0 +141.0 1.0 +142.0 16.0 +143.0 7.0 +144.0 36.0 +145.0 53.0 +146.0 680.0 +150.0 2.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +156.0 1.0 +157.0 0.0 +158.0 8.0 +159.0 9.0 +160.0 11.0 +161.0 202.0 +162.0 140.0 +163.0 22.0 +164.0 2.0 +165.0 1.0 +166.0 0.0 +167.0 0.0 +168.0 0.0 +170.0 2.0 +171.0 0.0 +172.0 2.0 +173.0 6.0 +174.0 2.0 +175.0 2.0 +176.0 30.0 +177.0 32.0 +178.0 7.0 +179.0 2.0 +180.0 1.0 +181.0 1.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 0.0 +186.0 1.0 +187.0 1.0 +188.0 6.0 +189.0 11.0 +190.0 6.0 +191.0 2.0 +192.0 24.0 +193.0 9.0 +194.0 39.0 +195.0 15.0 +196.0 3.0 +197.0 1.0 +198.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 1.0 +203.0 1.0 +204.0 6.0 +205.0 440.0 +206.0 81.0 +207.0 26.0 +208.0 4.0 +209.0 1.0 +210.0 0.0 +211.0 1.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 0.0 +218.0 8.0 +219.0 19.0 +220.0 390.0 +221.0 75.0 +222.0 37.0 +223.0 6.0 +224.0 1.0 +225.0 0.0 +226.0 0.0 +234.0 3.0 +235.0 3.0 +236.0 15.0 +237.0 5.0 +238.0 2.0 +239.0 0.0 +240.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +260.0 1.0 +261.0 1.0 +262.0 0.0 +263.0 1.0 +264.0 101.0 +265.0 21.0 +266.0 6.0 +267.0 1.0 +268.0 0.0 +269.0 0.0 +279.0 5.0 +280.0 1.0 +281.0 0.0 +282.0 0.0 +298.0 0.0 +299.0 0.0 +309.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +332.0 0.0 +402.0 0.0 +502.0 0.0 +588.0 0.0 + +RETENTIONINDEX: 1805.4 +INCHI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 +INCHIKEY: ODBLHEXUDAPZAU-ZAFYKAAXSA-N +FORMULA: C18H40O7Si4 +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000608_A182003-101-xxx_NA_1805,4_TRUE_VAR5_ALK_Isocitric acid (4TMS) +NUM PEAKS: 192 +70.0 27.0 +71.0 33.0 +72.0 255.0 +76.0 66.0 +77.0 88.0 +81.0 20.0 +82.0 19.0 +83.0 505.0 +84.0 43.0 +85.0 51.0 +86.0 14.0 +87.0 31.0 +88.0 22.0 +89.0 24.0 +93.0 19.0 +95.0 118.0 +96.0 12.0 +97.0 25.0 +98.0 11.0 +99.0 51.0 +100.0 16.0 +101.0 50.0 +102.0 30.0 +103.0 68.0 +104.0 11.0 +105.0 21.0 +110.0 9.0 +111.0 21.0 +112.0 11.0 +113.0 120.0 +114.0 20.0 +115.0 53.0 +116.0 104.0 +117.0 140.0 +118.0 19.0 +119.0 47.0 +120.0 8.0 +125.0 6.0 +127.0 25.0 +128.0 47.0 +129.0 263.0 +130.0 41.0 +131.0 195.0 +132.0 41.0 +133.0 449.0 +134.0 63.0 +135.0 49.0 +136.0 5.0 +139.0 39.0 +140.0 12.0 +141.0 35.0 +142.0 13.0 +143.0 222.0 +144.0 28.0 +145.0 27.0 +146.0 10.0 +150.0 51.0 +151.0 25.0 +155.0 50.0 +156.0 89.0 +157.0 153.0 +158.0 24.0 +159.0 20.0 +161.0 27.0 +162.0 13.0 +163.0 18.0 +164.0 5.0 +169.0 32.0 +170.0 6.0 +171.0 38.0 +172.0 8.0 +173.0 21.0 +174.0 7.0 +175.0 8.0 +177.0 43.0 +178.0 9.0 +179.0 6.0 +183.0 20.0 +184.0 7.0 +185.0 49.0 +186.0 7.0 +187.0 11.0 +189.0 37.0 +190.0 17.0 +191.0 138.0 +192.0 25.0 +193.0 17.0 +201.0 14.0 +202.0 6.0 +203.0 52.0 +204.0 167.0 +205.0 59.0 +206.0 19.0 +207.0 39.0 +208.0 9.0 +209.0 5.0 +211.0 189.0 +212.0 35.0 +213.0 88.0 +214.0 14.0 +215.0 32.0 +216.0 12.0 +217.0 131.0 +218.0 28.0 +219.0 25.0 +220.0 9.0 +221.0 136.0 +222.0 31.0 +223.0 18.0 +229.0 30.0 +230.0 14.0 +231.0 35.0 +232.0 8.0 +233.0 5.0 +243.0 10.0 +244.0 9.0 +245.0 845.0 +246.0 259.0 +247.0 101.0 +248.0 20.0 +249.0 5.0 +257.0 22.0 +258.0 8.0 +259.0 41.0 +260.0 11.0 +261.0 9.0 +265.0 18.0 +266.0 6.0 +267.0 4.0 +271.0 5.0 +272.0 37.0 +273.0 1000.0 +274.0 240.0 +275.0 106.0 +276.0 17.0 +277.0 5.0 +285.0 89.0 +286.0 20.0 +287.0 21.0 +288.0 4.0 +289.0 3.0 +291.0 9.0 +292.0 6.0 +293.0 3.0 +301.0 13.0 +302.0 4.0 +303.0 43.0 +304.0 15.0 +305.0 78.0 +306.0 23.0 +307.0 12.0 +308.0 3.0 +318.0 20.0 +319.0 338.0 +320.0 133.0 +321.0 62.0 +322.0 16.0 +323.0 5.0 +331.0 6.0 +333.0 8.0 +334.0 9.0 +335.0 5.0 +346.0 6.0 +347.0 207.0 +348.0 71.0 +349.0 36.0 +350.0 9.0 +351.0 3.0 +361.0 2.0 +362.0 14.0 +363.0 124.0 +364.0 43.0 +365.0 21.0 +366.0 5.0 +373.0 4.0 +374.0 11.0 +375.0 249.0 +376.0 85.0 +377.0 45.0 +378.0 10.0 +379.0 4.0 +390.0 31.0 +391.0 13.0 +392.0 6.0 +464.0 7.0 +465.0 101.0 +466.0 50.0 +467.0 27.0 +468.0 9.0 +480.0 10.0 +481.0 4.0 +482.0 2.0 + +RETENTIONINDEX: 1804.71 +INCHI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) +INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N +FORMULA: C18H40O7Si4 +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000069_A182004-101-xxx_NA_1804,71_TRUE_VAR5_ALK_Citric acid (4TMS) +NUM PEAKS: 129 +70.0 17.0 +71.0 15.0 +76.0 34.0 +77.0 36.0 +83.0 8.0 +85.0 15.0 +87.0 11.0 +88.0 9.0 +89.0 16.0 +95.0 24.0 +97.0 25.0 +99.0 62.0 +101.0 18.0 +103.0 27.0 +104.0 9.0 +105.0 14.0 +111.0 36.0 +113.0 13.0 +115.0 71.0 +116.0 35.0 +117.0 57.0 +118.0 9.0 +119.0 27.0 +127.0 7.0 +129.0 124.0 +130.0 18.0 +131.0 109.0 +132.0 21.0 +133.0 208.0 +134.0 33.0 +135.0 29.0 +139.0 22.0 +141.0 35.0 +142.0 8.0 +143.0 73.0 +144.0 10.0 +145.0 12.0 +150.0 32.0 +151.0 21.0 +155.0 6.0 +157.0 27.0 +159.0 11.0 +161.0 10.0 +163.0 26.0 +164.0 8.0 +169.0 19.0 +171.0 25.0 +173.0 14.0 +175.0 8.0 +177.0 9.0 +183.0 202.0 +184.0 31.0 +185.0 53.0 +186.0 8.0 +187.0 6.0 +189.0 21.0 +190.0 21.0 +191.0 23.0 +192.0 9.0 +193.0 6.0 +201.0 15.0 +204.0 13.0 +205.0 14.0 +207.0 35.0 +208.0 8.0 +211.0 243.0 +212.0 39.0 +213.0 42.0 +214.0 8.0 +215.0 39.0 +216.0 10.0 +217.0 64.0 +218.0 12.0 +219.0 11.0 +221.0 108.0 +222.0 31.0 +223.0 17.0 +229.0 36.0 +230.0 10.0 +231.0 65.0 +232.0 14.0 +233.0 8.0 +241.0 6.0 +243.0 7.0 +244.0 8.0 +245.0 11.0 +257.0 134.0 +258.0 30.0 +259.0 29.0 +260.0 7.0 +273.0 1000.0 +274.0 251.0 +275.0 113.0 +276.0 19.0 +277.0 5.0 +285.0 40.0 +286.0 11.0 +287.0 14.0 +291.0 6.0 +301.0 21.0 +302.0 6.0 +303.0 28.0 +304.0 9.0 +305.0 70.0 +306.0 21.0 +307.0 13.0 +319.0 19.0 +320.0 6.0 +321.0 4.0 +331.0 10.0 +333.0 17.0 +334.0 7.0 +347.0 231.0 +348.0 70.0 +349.0 40.0 +350.0 9.0 +363.0 162.0 +364.0 49.0 +365.0 25.0 +366.0 6.0 +375.0 188.0 +376.0 58.0 +377.0 32.0 +378.0 7.0 +421.0 5.0 +465.0 68.0 +466.0 31.0 +467.0 17.0 +468.0 6.0 + +RETENTIONINDEX: 1808.98 +INCHI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +INCHIKEY: FDGQSTZJBFJUBT-UHFFFAOYSA-N +FORMULA: C11H20N4OSi2 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000294_A182006-101-xxx_NA_1808,98_TRUE_VAR5_ALK_Hypoxanthine (2TMS) +NUM PEAKS: 164 +70.0 82.0 +71.0 35.0 +72.0 123.0 +76.0 12.0 +77.0 43.0 +78.0 10.0 +79.0 15.0 +80.0 9.0 +81.0 10.0 +82.0 8.0 +83.0 18.0 +84.0 231.0 +85.0 77.0 +86.0 41.0 +87.0 11.0 +88.0 4.0 +89.0 5.0 +90.0 4.0 +91.0 5.0 +92.0 10.0 +93.0 29.0 +94.0 10.0 +95.0 40.0 +96.0 19.0 +97.0 15.0 +98.0 33.0 +99.0 36.0 +100.0 72.0 +101.0 14.0 +102.0 7.0 +103.0 7.0 +104.0 2.0 +105.0 6.0 +106.0 4.0 +107.0 6.0 +108.0 5.0 +109.0 7.0 +110.0 28.0 +111.0 57.0 +112.0 25.0 +113.0 10.0 +114.0 6.0 +115.0 8.0 +116.0 5.0 +117.0 12.0 +118.0 4.0 +119.0 9.0 +120.0 3.0 +121.0 4.0 +122.0 6.0 +123.0 30.0 +124.0 19.0 +125.0 85.0 +126.0 16.0 +127.0 5.0 +128.0 11.0 +129.0 4.0 +130.0 7.0 +131.0 49.0 +132.0 15.0 +133.0 18.0 +134.0 5.0 +135.0 5.0 +136.0 7.0 +137.0 7.0 +138.0 24.0 +139.0 21.0 +140.0 7.0 +141.0 5.0 +142.0 7.0 +143.0 6.0 +144.0 4.0 +145.0 2.0 +150.0 14.0 +151.0 8.0 +152.0 25.0 +153.0 16.0 +154.0 6.0 +155.0 5.0 +156.0 6.0 +157.0 7.0 +158.0 60.0 +159.0 14.0 +160.0 6.0 +161.0 2.0 +162.0 2.0 +163.0 6.0 +164.0 6.0 +165.0 20.0 +166.0 73.0 +167.0 14.0 +168.0 7.0 +169.0 5.0 +170.0 8.0 +171.0 9.0 +172.0 74.0 +173.0 32.0 +174.0 9.0 +175.0 5.0 +176.0 2.0 +177.0 15.0 +178.0 5.0 +179.0 9.0 +180.0 26.0 +181.0 67.0 +182.0 14.0 +183.0 7.0 +184.0 3.0 +185.0 2.0 +191.0 23.0 +192.0 22.0 +193.0 83.0 +194.0 15.0 +195.0 8.0 +196.0 3.0 +197.0 12.0 +198.0 4.0 +199.0 2.0 +205.0 6.0 +206.0 125.0 +207.0 67.0 +208.0 30.0 +209.0 8.0 +210.0 4.0 +211.0 14.0 +212.0 5.0 +213.0 3.0 +221.0 3.0 +222.0 15.0 +223.0 15.0 +224.0 10.0 +225.0 4.0 +226.0 2.0 +235.0 10.0 +236.0 6.0 +237.0 6.0 +238.0 36.0 +239.0 18.0 +240.0 6.0 +241.0 2.0 +249.0 23.0 +250.0 7.0 +251.0 5.0 +252.0 4.0 +253.0 2.0 +263.0 3.0 +264.0 12.0 +265.0 1000.0 +266.0 236.0 +267.0 96.0 +268.0 15.0 +269.0 3.0 +271.0 2.0 +272.0 2.0 +273.0 2.0 +274.0 2.0 +275.0 2.0 +276.0 2.0 +279.0 33.0 +280.0 372.0 +281.0 91.0 +282.0 35.0 +283.0 6.0 +284.0 2.0 + +RETENTIONINDEX: 1806.0 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A182009-101-xxx_NA_1806_PRED_VAR5_ALK_similar to Fructose Derivate +NUM PEAKS: 145 +70.0 4.0 +71.0 4.0 +76.0 6.0 +77.0 3.0 +81.0 4.0 +83.0 2.0 +85.0 5.0 +87.0 4.0 +88.0 6.0 +89.0 11.0 +97.0 1.0 +99.0 6.0 +101.0 61.0 +102.0 13.0 +103.0 104.0 +104.0 8.0 +105.0 5.0 +109.0 2.0 +111.0 2.0 +113.0 7.0 +114.0 1.0 +115.0 8.0 +116.0 32.0 +117.0 52.0 +118.0 6.0 +119.0 8.0 +125.0 2.0 +127.0 6.0 +129.0 103.0 +130.0 14.0 +131.0 46.0 +132.0 4.0 +133.0 95.0 +134.0 11.0 +135.0 8.0 +140.0 2.0 +141.0 15.0 +142.0 7.0 +143.0 39.0 +144.0 4.0 +145.0 8.0 +150.0 6.0 +151.0 3.0 +155.0 4.0 +157.0 32.0 +158.0 4.0 +159.0 5.0 +160.0 1.0 +161.0 6.0 +162.0 1.0 +163.0 5.0 +169.0 16.0 +171.0 2.0 +173.0 3.0 +175.0 7.0 +176.0 1.0 +177.0 7.0 +178.0 1.0 +183.0 1.0 +185.0 2.0 +187.0 4.0 +189.0 86.0 +190.0 19.0 +191.0 67.0 +192.0 12.0 +193.0 6.0 +199.0 3.0 +201.0 7.0 +203.0 10.0 +204.0 1000.0 +205.0 257.0 +206.0 97.0 +207.0 26.0 +208.0 4.0 +209.0 1.0 +215.0 32.0 +216.0 3.0 +217.0 794.0 +218.0 150.0 +219.0 82.0 +220.0 13.0 +221.0 33.0 +222.0 7.0 +223.0 4.0 +227.0 1.0 +229.0 13.0 +230.0 25.0 +231.0 42.0 +232.0 9.0 +233.0 4.0 +243.0 16.0 +244.0 4.0 +245.0 4.0 +247.0 4.0 +255.0 2.0 +257.0 54.0 +258.0 11.0 +259.0 6.0 +263.0 2.0 +265.0 16.0 +267.0 2.0 +271.0 10.0 +272.0 2.0 +277.0 5.0 +278.0 2.0 +279.0 1.0 +289.0 2.0 +291.0 20.0 +292.0 58.0 +293.0 47.0 +294.0 15.0 +295.0 5.0 +296.0 1.0 +303.0 20.0 +304.0 6.0 +305.0 40.0 +306.0 16.0 +307.0 8.0 +308.0 2.0 +317.0 6.0 +318.0 3.0 +319.0 60.0 +320.0 18.0 +321.0 26.0 +322.0 7.0 +323.0 3.0 +331.0 4.0 +345.0 12.0 +347.0 22.0 +348.0 6.0 +349.0 6.0 +361.0 14.0 +362.0 5.0 +363.0 3.0 +367.0 7.0 +368.0 2.0 +369.0 1.0 +405.0 2.0 +435.0 15.0 +436.0 6.0 +437.0 325.0 +438.0 120.0 +439.0 64.0 +440.0 16.0 +441.0 6.0 + +RETENTIONINDEX: 1821.46 +INCHI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +INCHIKEY: BZQFBWGGLXLEPQ-REOHCLBHSA-N +FORMULA: C15H40NO6PSi4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000999_A182015-101-xxx_NA_1821,46_TRUE_VAR5_ALK_Serine, O-phospho- (4TMS) +NUM PEAKS: 315 +70.0 194.0 +71.0 51.0 +72.0 209.0 +76.0 75.0 +77.0 132.0 +78.0 12.0 +79.0 28.0 +80.0 2.0 +81.0 3.0 +82.0 10.0 +83.0 17.0 +84.0 43.0 +85.0 44.0 +86.0 90.0 +87.0 60.0 +88.0 98.0 +89.0 53.0 +90.0 11.0 +91.0 26.0 +92.0 5.0 +93.0 11.0 +94.0 2.0 +95.0 3.0 +96.0 5.0 +97.0 4.0 +98.0 54.0 +99.0 38.0 +100.0 600.0 +101.0 83.0 +102.0 52.0 +103.0 86.0 +104.0 16.0 +105.0 39.0 +106.0 6.0 +107.0 19.0 +108.0 2.0 +109.0 7.0 +110.0 3.0 +111.0 2.0 +112.0 9.0 +113.0 36.0 +114.0 354.0 +115.0 213.0 +116.0 412.0 +117.0 115.0 +118.0 28.0 +119.0 54.0 +120.0 9.0 +121.0 38.0 +122.0 3.0 +123.0 15.0 +124.0 2.0 +125.0 1.0 +126.0 3.0 +127.0 2.0 +128.0 12.0 +129.0 39.0 +130.0 27.0 +131.0 105.0 +132.0 56.0 +133.0 440.0 +134.0 69.0 +135.0 139.0 +136.0 18.0 +137.0 56.0 +138.0 6.0 +139.0 7.0 +140.0 4.0 +141.0 1.0 +142.0 18.0 +143.0 20.0 +144.0 171.0 +145.0 29.0 +146.0 16.0 +150.0 10.0 +151.0 44.0 +152.0 5.0 +153.0 9.0 +154.0 1.0 +155.0 2.0 +156.0 2.0 +157.0 3.0 +158.0 11.0 +159.0 18.0 +160.0 10.0 +161.0 8.0 +162.0 3.0 +163.0 19.0 +164.0 4.0 +165.0 17.0 +166.0 3.0 +167.0 17.0 +168.0 4.0 +169.0 2.0 +170.0 2.0 +171.0 2.0 +172.0 52.0 +173.0 13.0 +174.0 13.0 +175.0 4.0 +176.0 3.0 +177.0 13.0 +178.0 8.0 +179.0 17.0 +180.0 6.0 +181.0 68.0 +182.0 11.0 +183.0 27.0 +184.0 5.0 +185.0 2.0 +186.0 3.0 +187.0 1.0 +188.0 210.0 +189.0 62.0 +190.0 29.0 +191.0 68.0 +192.0 17.0 +193.0 82.0 +194.0 17.0 +195.0 90.0 +196.0 16.0 +197.0 22.0 +198.0 4.0 +199.0 2.0 +200.0 3.0 +201.0 2.0 +202.0 4.0 +203.0 7.0 +204.0 4.0 +205.0 15.0 +206.0 6.0 +207.0 110.0 +208.0 24.0 +209.0 21.0 +210.0 14.0 +211.0 299.0 +212.0 49.0 +213.0 28.0 +214.0 5.0 +215.0 4.0 +216.0 261.0 +217.0 57.0 +218.0 197.0 +219.0 39.0 +220.0 16.0 +221.0 22.0 +222.0 6.0 +223.0 4.0 +224.0 3.0 +225.0 83.0 +226.0 17.0 +227.0 62.0 +228.0 10.0 +229.0 5.0 +230.0 6.0 +231.0 13.0 +232.0 253.0 +233.0 54.0 +234.0 23.0 +235.0 3.0 +236.0 3.0 +237.0 1.0 +238.0 2.0 +239.0 1.0 +240.0 3.0 +241.0 23.0 +242.0 5.0 +243.0 13.0 +244.0 3.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 1.0 +250.0 1.0 +251.0 1.0 +252.0 10.0 +253.0 6.0 +254.0 3.0 +255.0 8.0 +256.0 5.0 +257.0 3.0 +258.0 1.0 +259.0 0.0 +260.0 1.0 +261.0 1.0 +262.0 1.0 +264.0 1.0 +265.0 0.0 +266.0 2.0 +267.0 5.0 +268.0 21.0 +269.0 18.0 +270.0 6.0 +271.0 3.0 +272.0 1.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +277.0 1.0 +278.0 1.0 +279.0 0.0 +280.0 1.0 +281.0 4.0 +282.0 1.0 +283.0 46.0 +284.0 25.0 +285.0 34.0 +286.0 9.0 +287.0 4.0 +288.0 2.0 +289.0 1.0 +290.0 1.0 +291.0 0.0 +292.0 0.0 +294.0 0.0 +295.0 3.0 +297.0 2.0 +298.0 45.0 +299.0 1000.0 +300.0 321.0 +301.0 177.0 +302.0 34.0 +303.0 9.0 +304.0 2.0 +305.0 2.0 +306.0 2.0 +307.0 2.0 +308.0 3.0 +309.0 2.0 +310.0 2.0 +311.0 1.0 +312.0 1.0 +313.0 13.0 +314.0 68.0 +315.0 302.0 +316.0 88.0 +317.0 48.0 +318.0 10.0 +319.0 3.0 +320.0 2.0 +321.0 1.0 +322.0 1.0 +324.0 1.0 +325.0 1.0 +326.0 3.0 +327.0 2.0 +328.0 95.0 +329.0 26.0 +330.0 15.0 +331.0 2.0 +332.0 1.0 +333.0 1.0 +334.0 2.0 +335.0 2.0 +336.0 2.0 +337.0 2.0 +338.0 1.0 +339.0 3.0 +340.0 13.0 +341.0 5.0 +342.0 4.0 +343.0 2.0 +344.0 1.0 +346.0 0.0 +351.0 1.0 +352.0 0.0 +353.0 1.0 +354.0 3.0 +355.0 39.0 +356.0 878.0 +357.0 371.0 +358.0 190.0 +359.0 40.0 +360.0 10.0 +361.0 1.0 +362.0 1.0 +368.0 4.0 +369.0 3.0 +370.0 3.0 +371.0 1.0 +372.0 1.0 +373.0 4.0 +374.0 2.0 +375.0 1.0 +376.0 1.0 +382.0 1.0 +383.0 1.0 +384.0 1.0 +385.0 1.0 +386.0 0.0 +387.0 3.0 +388.0 1.0 +389.0 2.0 +390.0 1.0 +391.0 1.0 +413.0 2.0 +414.0 2.0 +415.0 1.0 +416.0 1.0 +417.0 0.0 +418.0 0.0 +429.0 1.0 +430.0 11.0 +431.0 5.0 +432.0 3.0 +433.0 1.0 +442.0 1.0 +457.0 1.0 +458.0 23.0 +459.0 9.0 +460.0 4.0 +461.0 1.0 +462.0 1.0 +487.0 0.0 + +RETENTIONINDEX: 1828.85 +INCHI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +INCHIKEY: IGMNYECMUMZDDF-UHFFFAOYSA-N +FORMULA: C17H32O4Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000865_A182016-101-xxx_NA_1828,85_TRUE_VAR5_ALK_Homogentisic acid (3TMS) +NUM PEAKS: 275 +70.0 68.0 +71.0 77.0 +72.0 193.0 +76.0 209.0 +77.0 379.0 +78.0 84.0 +79.0 103.0 +80.0 18.0 +81.0 61.0 +82.0 36.0 +83.0 153.0 +84.0 46.0 +85.0 84.0 +86.0 22.0 +87.0 72.0 +88.0 33.0 +89.0 147.0 +90.0 42.0 +91.0 392.0 +92.0 59.0 +93.0 100.0 +94.0 17.0 +95.0 131.0 +96.0 42.0 +97.0 86.0 +98.0 18.0 +99.0 47.0 +100.0 13.0 +101.0 34.0 +102.0 60.0 +103.0 255.0 +104.0 115.0 +105.0 309.0 +106.0 44.0 +107.0 100.0 +108.0 18.0 +109.0 82.0 +110.0 40.0 +111.0 191.0 +112.0 26.0 +113.0 18.0 +114.0 7.0 +115.0 181.0 +116.0 40.0 +117.0 202.0 +118.0 47.0 +119.0 296.0 +120.0 54.0 +121.0 125.0 +122.0 23.0 +123.0 42.0 +124.0 11.0 +125.0 18.0 +126.0 9.0 +127.0 14.0 +128.0 12.0 +129.0 30.0 +130.0 14.0 +131.0 218.0 +132.0 39.0 +133.0 608.0 +134.0 94.0 +135.0 249.0 +136.0 43.0 +137.0 57.0 +138.0 11.0 +139.0 9.0 +140.0 4.0 +141.0 28.0 +142.0 8.0 +143.0 47.0 +144.0 13.0 +145.0 71.0 +146.0 24.0 +150.0 74.0 +151.0 141.0 +152.0 23.0 +153.0 16.0 +154.0 7.0 +155.0 15.0 +156.0 5.0 +157.0 20.0 +158.0 7.0 +159.0 29.0 +160.0 12.0 +161.0 157.0 +162.0 49.0 +163.0 428.0 +164.0 77.0 +165.0 81.0 +166.0 23.0 +167.0 35.0 +168.0 7.0 +169.0 10.0 +170.0 4.0 +171.0 6.0 +172.0 3.0 +173.0 10.0 +174.0 5.0 +175.0 44.0 +176.0 23.0 +177.0 204.0 +178.0 169.0 +179.0 170.0 +180.0 35.0 +181.0 51.0 +182.0 12.0 +183.0 8.0 +184.0 4.0 +185.0 7.0 +186.0 2.0 +187.0 5.0 +189.0 16.0 +190.0 10.0 +191.0 125.0 +192.0 32.0 +193.0 229.0 +194.0 197.0 +195.0 91.0 +196.0 23.0 +197.0 13.0 +198.0 3.0 +199.0 3.0 +201.0 3.0 +202.0 1.0 +203.0 9.0 +204.0 6.0 +205.0 19.0 +206.0 14.0 +207.0 112.0 +208.0 27.0 +209.0 113.0 +210.0 25.0 +211.0 17.0 +212.0 7.0 +213.0 3.0 +215.0 4.0 +217.0 10.0 +218.0 6.0 +219.0 24.0 +220.0 10.0 +221.0 63.0 +222.0 51.0 +223.0 102.0 +224.0 36.0 +225.0 62.0 +226.0 14.0 +227.0 8.0 +228.0 4.0 +229.0 2.0 +231.0 6.0 +233.0 22.0 +234.0 8.0 +235.0 65.0 +236.0 25.0 +237.0 578.0 +238.0 158.0 +239.0 90.0 +240.0 25.0 +241.0 8.0 +243.0 4.0 +247.0 10.0 +248.0 7.0 +249.0 74.0 +250.0 39.0 +251.0 176.0 +252.0 560.0 +253.0 237.0 +254.0 87.0 +255.0 28.0 +256.0 8.0 +257.0 4.0 +263.0 10.0 +264.0 8.0 +265.0 110.0 +266.0 40.0 +267.0 282.0 +268.0 129.0 +269.0 43.0 +270.0 13.0 +271.0 4.0 +272.0 3.0 +273.0 2.0 +275.0 2.0 +278.0 2.0 +279.0 8.0 +280.0 6.0 +281.0 39.0 +282.0 15.0 +283.0 9.0 +284.0 4.0 +285.0 3.0 +286.0 2.0 +287.0 2.0 +288.0 2.0 +291.0 2.0 +292.0 2.0 +294.0 24.0 +295.0 13.0 +296.0 29.0 +297.0 92.0 +298.0 55.0 +299.0 34.0 +302.0 2.0 +303.0 2.0 +307.0 3.0 +309.0 10.0 +311.0 13.0 +312.0 80.0 +313.0 105.0 +314.0 61.0 +315.0 42.0 +316.0 16.0 +318.0 3.0 +319.0 2.0 +320.0 2.0 +323.0 9.0 +324.0 16.0 +325.0 81.0 +326.0 65.0 +327.0 25.0 +332.0 6.0 +338.0 3.0 +339.0 8.0 +340.0 39.0 +341.0 833.0 +342.0 387.0 +343.0 214.0 +344.0 60.0 +345.0 19.0 +346.0 8.0 +347.0 3.0 +348.0 2.0 +349.0 2.0 +350.0 2.0 +353.0 5.0 +355.0 8.0 +359.0 5.0 +361.0 5.0 +363.0 5.0 +365.0 4.0 +366.0 4.0 +368.0 12.0 +369.0 91.0 +370.0 58.0 +371.0 20.0 +374.0 2.0 +375.0 4.0 +377.0 5.0 +378.0 5.0 +379.0 6.0 +380.0 8.0 +382.0 6.0 +383.0 115.0 +384.0 1000.0 +385.0 387.0 +386.0 182.0 +387.0 46.0 +388.0 10.0 +392.0 1.0 +396.0 1.0 +407.0 1.0 +408.0 1.0 +409.0 1.0 +410.0 1.0 +411.0 1.0 +412.0 1.0 +413.0 1.0 +414.0 1.0 +415.0 1.0 +420.0 0.0 +428.0 0.0 +447.0 0.0 +458.0 0.0 +576.0 0.0 + +RETENTIONINDEX: 1823.79 +INCHI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +INCHIKEY: CFFZDZCDUFSOFZ-UHFFFAOYSA-N +FORMULA: C17H32O4Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000864_A182021-101-xxx_NA_1823,79_TRUE_VAR5_ALK_Acetic acid, 3,4-dihydroxyphenyl- (3TMS) +NUM PEAKS: 345 +70.0 4.0 +71.0 6.0 +72.0 21.0 +76.0 19.0 +77.0 24.0 +78.0 9.0 +80.0 0.0 +81.0 1.0 +82.0 3.0 +83.0 7.0 +84.0 1.0 +85.0 5.0 +86.0 1.0 +87.0 5.0 +88.0 2.0 +89.0 11.0 +90.0 4.0 +91.0 23.0 +92.0 3.0 +93.0 3.0 +94.0 1.0 +95.0 6.0 +96.0 1.0 +97.0 4.0 +98.0 1.0 +99.0 7.0 +100.0 1.0 +101.0 3.0 +102.0 5.0 +103.0 25.0 +104.0 96.0 +105.0 33.0 +106.0 3.0 +107.0 3.0 +108.0 1.0 +109.0 2.0 +110.0 1.0 +111.0 2.0 +112.0 0.0 +113.0 2.0 +114.0 0.0 +115.0 17.0 +116.0 4.0 +117.0 21.0 +118.0 9.0 +119.0 45.0 +120.0 6.0 +121.0 7.0 +122.0 1.0 +123.0 3.0 +124.0 1.0 +125.0 1.0 +126.0 0.0 +127.0 1.0 +128.0 1.0 +129.0 3.0 +130.0 1.0 +131.0 28.0 +132.0 5.0 +133.0 55.0 +134.0 8.0 +135.0 28.0 +136.0 4.0 +137.0 4.0 +138.0 1.0 +139.0 0.0 +140.0 0.0 +141.0 1.0 +142.0 0.0 +143.0 3.0 +144.0 1.0 +145.0 6.0 +146.0 2.0 +150.0 21.0 +151.0 10.0 +152.0 2.0 +153.0 2.0 +154.0 1.0 +155.0 1.0 +156.0 0.0 +157.0 1.0 +158.0 0.0 +159.0 3.0 +160.0 2.0 +161.0 14.0 +162.0 6.0 +163.0 38.0 +164.0 9.0 +165.0 6.0 +166.0 2.0 +167.0 1.0 +168.0 1.0 +169.0 1.0 +170.0 0.0 +171.0 1.0 +172.0 0.0 +173.0 1.0 +174.0 1.0 +175.0 4.0 +176.0 3.0 +177.0 22.0 +178.0 32.0 +179.0 1000.0 +180.0 167.0 +181.0 52.0 +182.0 6.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 0.0 +187.0 1.0 +188.0 0.0 +189.0 2.0 +190.0 1.0 +191.0 8.0 +192.0 5.0 +193.0 36.0 +194.0 7.0 +195.0 9.0 +196.0 3.0 +197.0 2.0 +198.0 1.0 +199.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 0.0 +203.0 1.0 +204.0 1.0 +205.0 2.0 +206.0 10.0 +207.0 12.0 +208.0 4.0 +209.0 27.0 +210.0 14.0 +211.0 5.0 +212.0 2.0 +213.0 1.0 +214.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 1.0 +218.0 1.0 +219.0 3.0 +220.0 2.0 +221.0 7.0 +222.0 3.0 +223.0 12.0 +224.0 5.0 +225.0 20.0 +226.0 7.0 +227.0 3.0 +228.0 1.0 +229.0 1.0 +230.0 1.0 +231.0 1.0 +232.0 1.0 +233.0 2.0 +234.0 1.0 +235.0 5.0 +236.0 5.0 +237.0 198.0 +238.0 51.0 +239.0 21.0 +240.0 4.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 2.0 +250.0 1.0 +251.0 17.0 +252.0 10.0 +253.0 26.0 +254.0 8.0 +255.0 3.0 +256.0 1.0 +257.0 0.0 +258.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 1.0 +264.0 1.0 +265.0 33.0 +266.0 11.0 +267.0 364.0 +268.0 98.0 +269.0 40.0 +270.0 7.0 +271.0 2.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +277.0 1.0 +278.0 0.0 +279.0 1.0 +280.0 1.0 +281.0 28.0 +282.0 7.0 +283.0 4.0 +284.0 1.0 +285.0 1.0 +286.0 1.0 +287.0 1.0 +288.0 1.0 +289.0 1.0 +290.0 1.0 +291.0 1.0 +292.0 1.0 +293.0 1.0 +294.0 6.0 +295.0 2.0 +296.0 2.0 +297.0 1.0 +298.0 1.0 +299.0 1.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 1.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 1.0 +310.0 1.0 +311.0 1.0 +312.0 1.0 +313.0 1.0 +314.0 1.0 +315.0 1.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 1.0 +326.0 1.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 1.0 +340.0 22.0 +341.0 16.0 +342.0 11.0 +343.0 4.0 +344.0 1.0 +345.0 0.0 +346.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 1.0 +356.0 1.0 +357.0 0.0 +358.0 0.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 1.0 +369.0 29.0 +370.0 22.0 +371.0 9.0 +372.0 3.0 +373.0 1.0 +374.0 0.0 +375.0 0.0 +376.0 1.0 +377.0 1.0 +378.0 1.0 +379.0 1.0 +380.0 1.0 +381.0 1.0 +382.0 1.0 +383.0 20.0 +384.0 208.0 +385.0 81.0 +386.0 37.0 +387.0 9.0 +388.0 2.0 +389.0 0.0 +390.0 0.0 +391.0 0.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 0.0 +406.0 0.0 +407.0 0.0 +408.0 0.0 +409.0 0.0 +410.0 0.0 +411.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +427.0 0.0 +428.0 0.0 +429.0 0.0 +443.0 0.0 +445.0 0.0 +447.0 0.0 +456.0 0.0 +457.0 0.0 +463.0 0.0 +479.0 0.0 +481.0 0.0 +482.0 0.0 +502.0 0.0 +538.0 0.0 + +RETENTIONINDEX: 1824.3 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-QZABAPFNSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001193_A182025-101-xxx_NA_1824,3_TRUE_VAR5_ALK_beta-D-Allose (5TMS) +NUM PEAKS: 414 +70.0 18.0 +71.0 20.0 +72.0 74.0 +76.0 27.0 +77.0 27.0 +78.0 2.0 +79.0 3.0 +80.0 0.0 +81.0 35.0 +82.0 4.0 +83.0 14.0 +84.0 5.0 +85.0 20.0 +86.0 7.0 +87.0 24.0 +88.0 9.0 +89.0 66.0 +90.0 7.0 +91.0 5.0 +92.0 2.0 +93.0 1.0 +94.0 2.0 +95.0 3.0 +96.0 1.0 +97.0 10.0 +98.0 4.0 +99.0 21.0 +100.0 5.0 +101.0 93.0 +102.0 24.0 +103.0 221.0 +104.0 21.0 +105.0 17.0 +106.0 1.0 +107.0 2.0 +108.0 1.0 +109.0 13.0 +110.0 2.0 +111.0 17.0 +112.0 2.0 +113.0 21.0 +114.0 4.0 +115.0 26.0 +116.0 42.0 +117.0 142.0 +118.0 17.0 +119.0 26.0 +120.0 3.0 +121.0 2.0 +122.0 0.0 +123.0 0.0 +124.0 1.0 +125.0 4.0 +126.0 2.0 +127.0 12.0 +128.0 4.0 +129.0 189.0 +130.0 26.0 +131.0 92.0 +132.0 14.0 +133.0 171.0 +134.0 25.0 +135.0 18.0 +136.0 2.0 +137.0 2.0 +138.0 0.0 +139.0 2.0 +140.0 1.0 +141.0 6.0 +142.0 14.0 +143.0 64.0 +144.0 9.0 +145.0 17.0 +146.0 4.0 +150.0 9.0 +151.0 7.0 +152.0 2.0 +153.0 5.0 +154.0 2.0 +155.0 16.0 +156.0 4.0 +157.0 23.0 +158.0 4.0 +159.0 8.0 +160.0 2.0 +161.0 6.0 +162.0 2.0 +163.0 11.0 +164.0 2.0 +165.0 1.0 +166.0 0.0 +167.0 1.0 +168.0 1.0 +169.0 24.0 +170.0 8.0 +171.0 6.0 +172.0 1.0 +173.0 5.0 +174.0 2.0 +175.0 13.0 +176.0 3.0 +177.0 12.0 +178.0 2.0 +179.0 1.0 +180.0 0.0 +181.0 1.0 +182.0 0.0 +183.0 5.0 +184.0 1.0 +185.0 3.0 +186.0 1.0 +187.0 3.0 +188.0 1.0 +189.0 122.0 +190.0 35.0 +191.0 597.0 +192.0 109.0 +193.0 52.0 +194.0 7.0 +195.0 3.0 +196.0 1.0 +197.0 2.0 +198.0 1.0 +199.0 3.0 +200.0 1.0 +201.0 4.0 +202.0 1.0 +203.0 27.0 +204.0 1000.0 +205.0 206.0 +206.0 90.0 +207.0 24.0 +208.0 6.0 +209.0 3.0 +210.0 1.0 +211.0 1.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 6.0 +216.0 2.0 +217.0 336.0 +218.0 85.0 +219.0 39.0 +220.0 8.0 +221.0 18.0 +222.0 5.0 +223.0 3.0 +224.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 1.0 +229.0 7.0 +230.0 6.0 +231.0 19.0 +232.0 5.0 +233.0 13.0 +234.0 3.0 +235.0 2.0 +236.0 1.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +241.0 1.0 +242.0 5.0 +243.0 18.0 +244.0 6.0 +245.0 7.0 +246.0 2.0 +247.0 2.0 +248.0 1.0 +249.0 1.0 +250.0 0.0 +251.0 0.0 +255.0 1.0 +256.0 0.0 +257.0 2.0 +258.0 1.0 +259.0 2.0 +260.0 1.0 +261.0 1.0 +262.0 1.0 +263.0 1.0 +264.0 0.0 +265.0 3.0 +266.0 0.0 +267.0 0.0 +270.0 0.0 +271.0 7.0 +272.0 2.0 +273.0 3.0 +274.0 1.0 +275.0 1.0 +276.0 0.0 +277.0 1.0 +278.0 1.0 +279.0 2.0 +280.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 1.0 +290.0 1.0 +291.0 14.0 +292.0 4.0 +293.0 2.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 2.0 +304.0 2.0 +305.0 18.0 +306.0 7.0 +307.0 3.0 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+424.0 0.0 +425.0 0.0 +427.0 0.0 +430.0 0.0 +433.0 0.0 +434.0 0.0 +435.0 7.0 +436.0 3.0 +437.0 2.0 +438.0 1.0 +439.0 0.0 +440.0 0.0 +441.0 0.0 +442.0 0.0 +446.0 0.0 +448.0 0.0 +449.0 0.0 +450.0 0.0 +451.0 0.0 +452.0 0.0 +453.0 0.0 +455.0 0.0 +458.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +463.0 0.0 +464.0 0.0 +470.0 0.0 +471.0 0.0 +472.0 0.0 +475.0 0.0 +477.0 0.0 +479.0 0.0 +480.0 0.0 +484.0 0.0 +486.0 0.0 +491.0 0.0 +492.0 0.0 +494.0 0.0 +495.0 0.0 +496.0 0.0 +497.0 0.0 +498.0 0.0 +501.0 0.0 +502.0 0.0 +503.0 0.0 +504.0 0.0 +506.0 0.0 +507.0 0.0 +508.0 0.0 +509.0 0.0 +511.0 0.0 +512.0 0.0 +513.0 0.0 +514.0 0.0 +516.0 0.0 +518.0 0.0 +519.0 0.0 +522.0 0.0 +524.0 0.0 +525.0 0.0 +526.0 0.0 +527.0 0.0 +528.0 0.0 +530.0 0.0 +531.0 0.0 +534.0 0.0 +535.0 0.0 +539.0 0.0 +540.0 0.0 +544.0 0.0 +546.0 0.0 +547.0 0.0 +548.0 0.0 +549.0 0.0 +552.0 0.0 +553.0 0.0 +555.0 0.0 +556.0 0.0 +557.0 0.0 +558.0 0.0 +559.0 0.0 +561.0 0.0 +563.0 0.0 +565.0 0.0 +567.0 0.0 +573.0 0.0 +574.0 0.0 +576.0 0.0 +578.0 0.0 +580.0 0.0 +581.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 0.0 +588.0 0.0 +589.0 0.0 +591.0 0.0 +592.0 0.0 +593.0 0.0 +594.0 0.0 +597.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 1814.97 +INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +INCHIKEY: ODKSFYDXXFIFQN-BYPYZUCNSA-N +FORMULA: C15H35N3O2Si3 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000835_A183001-101-xxx_NA_1814,97_TRUE_VAR5_ALK_Arginine [-NH3] (3TMS) +NUM PEAKS: 99 +70.0 260.0 +71.0 49.0 +84.0 104.0 +85.0 53.0 +86.0 41.0 +87.0 14.0 +88.0 8.0 +90.0 24.0 +95.0 12.0 +96.0 8.0 +97.0 8.0 +98.0 32.0 +99.0 109.0 +100.0 160.0 +101.0 46.0 +102.0 80.0 +110.0 5.0 +112.0 15.0 +113.0 21.0 +114.0 37.0 +115.0 80.0 +116.0 23.0 +117.0 42.0 +119.0 8.0 +121.0 7.0 +124.0 5.0 +125.0 13.0 +126.0 14.0 +127.0 57.0 +128.0 49.0 +129.0 34.0 +130.0 31.0 +131.0 41.0 +132.0 32.0 +133.0 63.0 +134.0 10.0 +139.0 18.0 +140.0 69.0 +141.0 168.0 +142.0 409.0 +143.0 58.0 +144.0 34.0 +152.0 7.0 +153.0 7.0 +154.0 29.0 +155.0 44.0 +156.0 48.0 +157.0 1000.0 +158.0 134.0 +159.0 58.0 +160.0 8.0 +167.0 17.0 +168.0 19.0 +169.0 10.0 +170.0 18.0 +171.0 54.0 +172.0 62.0 +173.0 20.0 +174.0 18.0 +183.0 9.0 +184.0 9.0 +185.0 7.0 +186.0 6.0 +187.0 30.0 +188.0 14.0 +190.0 4.0 +198.0 6.0 +199.0 32.0 +200.0 9.0 +202.0 7.0 +203.0 3.0 +204.0 8.0 +214.0 4.0 +215.0 16.0 +216.0 29.0 +218.0 41.0 +220.0 5.0 +230.0 4.0 +231.0 9.0 +240.0 18.0 +241.0 8.0 +242.0 6.0 +244.0 34.0 +245.0 14.0 +246.0 6.0 +254.0 5.0 +256.0 373.0 +257.0 85.0 +258.0 35.0 +259.0 15.0 +260.0 4.0 +268.0 10.0 +269.0 5.0 +283.0 4.0 +284.0 4.0 +330.0 7.0 +358.0 10.0 +373.0 16.0 +374.0 4.0 + +RETENTIONINDEX: 1812.71 +INCHI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) +INCHIKEY: YQUVCSBJEUQKSH-UHFFFAOYSA-N +FORMULA: C16H30O4Si3 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001002_A183004-101-xxx_NA_1812,71_TRUE_VAR5_ALK_Benzoic acid, 3,4-dihydroxy- (3TMS) +NUM PEAKS: 215 +70.0 43.0 +71.0 45.0 +72.0 93.0 +76.0 86.0 +77.0 272.0 +78.0 73.0 +79.0 77.0 +81.0 20.0 +82.0 3.0 +83.0 63.0 +84.0 56.0 +85.0 42.0 +86.0 21.0 +87.0 172.0 +88.0 33.0 +89.0 76.0 +90.0 19.0 +91.0 64.0 +92.0 17.0 +93.0 51.0 +94.0 12.0 +95.0 32.0 +96.0 8.0 +97.0 23.0 +98.0 26.0 +99.0 51.0 +100.0 17.0 +101.0 28.0 +102.0 20.0 +103.0 116.0 +104.0 31.0 +105.0 90.0 +106.0 17.0 +107.0 30.0 +108.0 5.0 +109.0 30.0 +110.0 4.0 +111.0 7.0 +112.0 3.0 +113.0 4.0 +114.0 22.0 +115.0 59.0 +116.0 19.0 +117.0 74.0 +118.0 13.0 +119.0 38.0 +120.0 40.0 +121.0 18.0 +122.0 3.0 +123.0 15.0 +124.0 2.0 +125.0 11.0 +126.0 93.0 +127.0 31.0 +128.0 5.0 +129.0 3.0 +131.0 26.0 +132.0 4.0 +133.0 64.0 +134.0 10.0 +135.0 33.0 +136.0 10.0 +137.0 123.0 +138.0 16.0 +139.0 5.0 +140.0 1.0 +141.0 4.0 +142.0 1.0 +143.0 25.0 +144.0 4.0 +145.0 10.0 +146.0 9.0 +150.0 6.0 +151.0 14.0 +152.0 4.0 +153.0 3.0 +155.0 13.0 +156.0 3.0 +157.0 2.0 +158.0 2.0 +159.0 6.0 +160.0 7.0 +161.0 5.0 +162.0 2.0 +163.0 29.0 +164.0 13.0 +165.0 116.0 +166.0 20.0 +167.0 11.0 +169.0 14.0 +170.0 73.0 +171.0 16.0 +172.0 5.0 +173.0 3.0 +174.0 17.0 +175.0 1.0 +176.0 7.0 +177.0 8.0 +178.0 4.0 +179.0 51.0 +180.0 19.0 +181.0 8.0 +184.0 4.0 +186.0 1.0 +187.0 3.0 +188.0 1.0 +189.0 1.0 +191.0 8.0 +192.0 13.0 +193.0 1000.0 +194.0 161.0 +195.0 67.0 +196.0 8.0 +197.0 3.0 +199.0 4.0 +203.0 5.0 +204.0 8.0 +205.0 46.0 +206.0 80.0 +207.0 34.0 +208.0 4.0 +209.0 18.0 +210.0 11.0 +211.0 6.0 +212.0 2.0 +217.0 64.0 +219.0 1.0 +220.0 4.0 +221.0 5.0 +222.0 3.0 +223.0 90.0 +224.0 21.0 +225.0 7.0 +226.0 1.0 +227.0 7.0 +228.0 1.0 +235.0 1.0 +236.0 15.0 +237.0 14.0 +238.0 3.0 +239.0 1.0 +241.0 0.0 +242.0 1.0 +248.0 2.0 +251.0 3.0 +252.0 1.0 +253.0 2.0 +260.0 1.0 +262.0 1.0 +265.0 5.0 +266.0 3.0 +267.0 34.0 +268.0 7.0 +269.0 3.0 +274.0 0.0 +276.0 1.0 +278.0 0.0 +279.0 3.0 +280.0 1.0 +281.0 51.0 +282.0 19.0 +283.0 9.0 +284.0 1.0 +287.0 0.0 +290.0 2.0 +295.0 2.0 +296.0 3.0 +297.0 1.0 +298.0 1.0 +299.0 0.0 +300.0 0.0 +302.0 0.0 +303.0 0.0 +306.0 1.0 +309.0 2.0 +310.0 2.0 +311.0 112.0 +312.0 40.0 +313.0 22.0 +314.0 5.0 +316.0 0.0 +318.0 0.0 +326.0 17.0 +329.0 1.0 +330.0 0.0 +331.0 10.0 +334.0 0.0 +336.0 0.0 +338.0 1.0 +339.0 1.0 +340.0 1.0 +343.0 0.0 +344.0 0.0 +351.0 0.0 +353.0 1.0 +354.0 2.0 +355.0 118.0 +356.0 42.0 +357.0 22.0 +358.0 7.0 +359.0 1.0 +364.0 0.0 +366.0 1.0 +367.0 0.0 +369.0 9.0 +370.0 178.0 +371.0 61.0 +372.0 29.0 +373.0 8.0 +374.0 1.0 +375.0 0.0 +396.0 0.0 +461.0 8.0 +473.0 8.0 +484.0 0.0 + +RETENTIONINDEX: 1830.22 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VANKVMQKSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000622_A184007-101-xxx_NA_1830,22_TRUE_VAR5_ALK_Tagatose (1MEOX) (5TMS) BP +NUM PEAKS: 132 +85.0 9.0 +86.0 4.0 +87.0 13.0 +88.0 14.0 +89.0 142.0 +90.0 13.0 +91.0 4.0 +94.0 1.0 +98.0 3.0 +99.0 6.0 +100.0 23.0 +101.0 29.0 +102.0 10.0 +103.0 1000.0 +104.0 99.0 +105.0 47.0 +106.0 2.0 +111.0 2.0 +112.0 2.0 +113.0 10.0 +114.0 25.0 +115.0 15.0 +116.0 12.0 +117.0 148.0 +118.0 18.0 +119.0 19.0 +120.0 2.0 +126.0 7.0 +127.0 5.0 +128.0 8.0 +129.0 98.0 +130.0 19.0 +131.0 54.0 +132.0 10.0 +133.0 185.0 +134.0 25.0 +135.0 12.0 +140.0 3.0 +141.0 3.0 +142.0 13.0 +143.0 20.0 +144.0 5.0 +145.0 13.0 +146.0 4.0 +150.0 6.0 +151.0 3.0 +154.0 3.0 +156.0 6.0 +157.0 21.0 +158.0 8.0 +159.0 8.0 +161.0 4.0 +163.0 21.0 +164.0 4.0 +168.0 4.0 +170.0 3.0 +172.0 40.0 +173.0 44.0 +174.0 11.0 +175.0 18.0 +176.0 4.0 +177.0 10.0 +180.0 3.0 +184.0 2.0 +185.0 2.0 +186.0 5.0 +187.0 4.0 +188.0 8.0 +189.0 117.0 +190.0 26.0 +191.0 52.0 +192.0 10.0 +193.0 5.0 +198.0 3.0 +200.0 4.0 +201.0 21.0 +202.0 12.0 +203.0 10.0 +204.0 30.0 +205.0 49.0 +206.0 10.0 +207.0 12.0 +214.0 9.0 +215.0 4.0 +216.0 16.0 +217.0 641.0 +218.0 145.0 +219.0 67.0 +220.0 9.0 +221.0 16.0 +229.0 4.0 +230.0 6.0 +231.0 17.0 +232.0 5.0 +233.0 3.0 +235.0 4.0 +242.0 4.0 +243.0 3.0 +244.0 14.0 +245.0 6.0 +246.0 4.0 +247.0 6.0 +256.0 9.0 +257.0 3.0 +260.0 6.0 +261.0 4.0 +262.0 6.0 +263.0 13.0 +264.0 3.0 +274.0 3.0 +275.0 6.0 +276.0 5.0 +277.0 48.0 +278.0 18.0 +279.0 8.0 +288.0 3.0 +291.0 6.0 +305.0 3.0 +306.0 3.0 +307.0 194.0 +308.0 59.0 +309.0 31.0 +310.0 6.0 +330.0 3.0 +333.0 3.0 +334.0 5.0 +335.0 12.0 +336.0 5.0 +337.0 2.0 +364.0 23.0 +365.0 7.0 +366.0 4.0 + +RETENTIONINDEX: 1854.69 +INCHI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +INCHIKEY: QIAFMBKCNZACKA-UHFFFAOYSA-N +FORMULA: C12H17NO3Si +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000817_A184020-101-xxx_NA_1854,69_TRUE_VAR5_ALK_Hippuric acid (1TMS) +NUM PEAKS: 172 +70.0 6.0 +71.0 4.0 +72.0 35.0 +76.0 55.0 +77.0 684.0 +78.0 45.0 +79.0 5.0 +80.0 0.0 +81.0 1.0 +82.0 1.0 +83.0 1.0 +84.0 1.0 +85.0 1.0 +86.0 16.0 +87.0 18.0 +88.0 14.0 +89.0 11.0 +90.0 6.0 +91.0 12.0 +92.0 2.0 +93.0 2.0 +94.0 0.0 +95.0 1.0 +96.0 8.0 +97.0 1.0 +98.0 0.0 +99.0 0.0 +100.0 5.0 +101.0 5.0 +102.0 9.0 +103.0 14.0 +104.0 30.0 +105.0 1000.0 +106.0 79.0 +107.0 6.0 +108.0 1.0 +109.0 1.0 +110.0 0.0 +111.0 0.0 +114.0 0.0 +115.0 1.0 +116.0 16.0 +117.0 25.0 +118.0 18.0 +119.0 4.0 +120.0 1.0 +121.0 6.0 +122.0 1.0 +123.0 0.0 +126.0 0.0 +127.0 0.0 +128.0 0.0 +129.0 0.0 +130.0 5.0 +131.0 3.0 +132.0 6.0 +133.0 7.0 +134.0 17.0 +135.0 14.0 +136.0 2.0 +137.0 1.0 +138.0 0.0 +139.0 0.0 +143.0 0.0 +144.0 0.0 +145.0 1.0 +146.0 1.0 +150.0 1.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +158.0 0.0 +159.0 1.0 +160.0 1.0 +161.0 7.0 +162.0 4.0 +163.0 11.0 +164.0 2.0 +165.0 1.0 +166.0 0.0 +170.0 0.0 +171.0 0.0 +172.0 0.0 +173.0 0.0 +174.0 0.0 +175.0 0.0 +176.0 1.0 +177.0 13.0 +178.0 3.0 +179.0 3.0 +180.0 1.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 0.0 +187.0 0.0 +188.0 0.0 +189.0 1.0 +190.0 43.0 +191.0 9.0 +192.0 13.0 +193.0 2.0 +194.0 1.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 0.0 +203.0 0.0 +204.0 3.0 +205.0 2.0 +206.0 372.0 +207.0 86.0 +208.0 22.0 +209.0 3.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +218.0 0.0 +220.0 0.0 +221.0 0.0 +222.0 0.0 +224.0 0.0 +226.0 0.0 +227.0 0.0 +233.0 1.0 +234.0 0.0 +235.0 0.0 +236.0 42.0 +237.0 7.0 +238.0 2.0 +239.0 0.0 +240.0 0.0 +250.0 0.0 +251.0 1.0 +252.0 0.0 +253.0 0.0 +255.0 0.0 +265.0 0.0 +266.0 0.0 +268.0 0.0 +280.0 0.0 +281.0 0.0 +308.0 0.0 +322.0 0.0 +325.0 0.0 +327.0 0.0 +334.0 0.0 +341.0 0.0 +374.0 0.0 +401.0 0.0 +404.0 0.0 +447.0 0.0 +465.0 0.0 +477.0 0.0 +490.0 0.0 +492.0 0.0 +496.0 0.0 +512.0 0.0 +519.0 0.0 +523.0 0.0 +536.0 0.0 +570.0 0.0 +575.0 0.0 +578.0 0.0 +581.0 0.0 + +RETENTIONINDEX: 1805.41 +INCHI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +INCHIKEY: QIAFMBKCNZACKA-UHFFFAOYSA-N +FORMULA: C15H25NO3Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000817_A184021-101-xxx_NA_1805,41_TRUE_VAR5_ALK_Hippuric acid (2TMS) +NUM PEAKS: 247 +70.0 6.0 +71.0 5.0 +72.0 22.0 +76.0 31.0 +77.0 250.0 +78.0 17.0 +80.0 0.0 +81.0 1.0 +82.0 0.0 +83.0 1.0 +84.0 2.0 +85.0 2.0 +86.0 16.0 +87.0 5.0 +88.0 6.0 +89.0 32.0 +90.0 21.0 +91.0 373.0 +92.0 27.0 +93.0 3.0 +94.0 0.0 +95.0 1.0 +96.0 0.0 +97.0 0.0 +98.0 0.0 +99.0 1.0 +100.0 10.0 +101.0 8.0 +102.0 4.0 +103.0 35.0 +104.0 25.0 +105.0 1000.0 +106.0 79.0 +107.0 8.0 +108.0 1.0 +109.0 1.0 +110.0 1.0 +111.0 0.0 +112.0 0.0 +113.0 1.0 +114.0 1.0 +115.0 6.0 +116.0 47.0 +117.0 77.0 +118.0 12.0 +119.0 8.0 +120.0 2.0 +121.0 6.0 +122.0 1.0 +123.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 0.0 +127.0 0.0 +128.0 0.0 +129.0 1.0 +130.0 8.0 +131.0 13.0 +132.0 8.0 +133.0 37.0 +134.0 8.0 +135.0 13.0 +136.0 2.0 +137.0 1.0 +138.0 0.0 +139.0 0.0 +140.0 0.0 +141.0 0.0 +142.0 1.0 +143.0 1.0 +144.0 10.0 +145.0 4.0 +146.0 10.0 +150.0 3.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +156.0 0.0 +157.0 0.0 +158.0 1.0 +159.0 1.0 +160.0 2.0 +161.0 8.0 +162.0 11.0 +163.0 23.0 +164.0 4.0 +165.0 2.0 +166.0 0.0 +167.0 0.0 +168.0 0.0 +169.0 0.0 +170.0 0.0 +171.0 0.0 +172.0 1.0 +173.0 0.0 +174.0 9.0 +175.0 2.0 +176.0 4.0 +177.0 27.0 +178.0 59.0 +179.0 12.0 +180.0 3.0 +181.0 1.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 0.0 +186.0 0.0 +187.0 0.0 +188.0 1.0 +189.0 1.0 +190.0 30.0 +191.0 6.0 +192.0 27.0 +193.0 5.0 +194.0 1.0 +195.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 1.0 +203.0 1.0 +204.0 41.0 +205.0 23.0 +206.0 211.0 +207.0 41.0 +208.0 12.0 +209.0 2.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 1.0 +218.0 10.0 +219.0 2.0 +220.0 1.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 2.0 +233.0 58.0 +234.0 15.0 +235.0 4.0 +236.0 2.0 +237.0 1.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +242.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 1.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +257.0 0.0 +261.0 0.0 +262.0 1.0 +263.0 1.0 +264.0 5.0 +265.0 2.0 +266.0 1.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 12.0 +279.0 4.0 +280.0 32.0 +281.0 12.0 +282.0 4.0 +283.0 1.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 2.0 +307.0 1.0 +308.0 33.0 +309.0 9.0 +310.0 4.0 +311.0 1.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +321.0 1.0 +322.0 21.0 +323.0 22.0 +324.0 7.0 +325.0 2.0 +326.0 1.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +343.0 0.0 +344.0 0.0 +346.0 0.0 +347.0 0.0 +362.0 0.0 +379.0 0.0 + +RETENTIONINDEX: 1845.77 +INCHI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +INCHIKEY: TUNFSRHWOTWDNC-UHFFFAOYSA-N +FORMULA: C17H36O2Si +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000480_A185004-101-xxx_NA_1845,77_TRUE_VAR5_ALK_Tetradecanoic acid (1TMS) +NUM PEAKS: 62 +70.0 25.0 +71.0 50.0 +72.0 53.0 +76.0 83.0 +77.0 100.0 +79.0 137.0 +81.0 65.0 +83.0 55.0 +84.0 27.0 +85.0 29.0 +86.0 13.0 +89.0 27.0 +91.0 18.0 +93.0 18.0 +95.0 56.0 +97.0 36.0 +98.0 33.0 +99.0 20.0 +101.0 16.0 +105.0 34.0 +107.0 8.0 +109.0 12.0 +111.0 19.0 +112.0 12.0 +115.0 18.0 +116.0 67.0 +117.0 1000.0 +118.0 91.0 +119.0 36.0 +121.0 15.0 +123.0 6.0 +129.0 424.0 +130.0 48.0 +131.0 169.0 +132.0 346.0 +133.0 66.0 +134.0 15.0 +143.0 32.0 +145.0 180.0 +146.0 17.0 +154.0 7.0 +155.0 11.0 +157.0 12.0 +159.0 19.0 +171.0 17.0 +185.0 26.0 +187.0 14.0 +199.0 8.0 +201.0 38.0 +202.0 14.0 +213.0 7.0 +215.0 9.0 +227.0 5.0 +241.0 20.0 +242.0 6.0 +243.0 6.0 +257.0 17.0 +285.0 298.0 +286.0 70.0 +287.0 22.0 +300.0 16.0 +301.0 10.0 + +RETENTIONINDEX: 1838.0 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 +INCHIKEY: BJHIKXHVCXFQLS-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000629_A185007-101-xxx_NA_1838_TRUE_VAR5_ALK_Psicose (1MEOX) (5TMS) BP +NUM PEAKS: 166 +76.0 7.0 +85.0 8.0 +86.0 3.0 +87.0 11.0 +88.0 11.0 +89.0 114.0 +90.0 10.0 +91.0 5.0 +94.0 1.0 +97.0 1.0 +98.0 3.0 +99.0 6.0 +100.0 20.0 +101.0 28.0 +102.0 9.0 +103.0 1000.0 +104.0 95.0 +105.0 44.0 +106.0 2.0 +111.0 2.0 +112.0 2.0 +113.0 8.0 +114.0 20.0 +115.0 14.0 +116.0 10.0 +117.0 126.0 +118.0 15.0 +119.0 16.0 +120.0 2.0 +121.0 1.0 +124.0 1.0 +125.0 1.0 +126.0 5.0 +127.0 3.0 +128.0 6.0 +129.0 82.0 +130.0 18.0 +131.0 44.0 +132.0 7.0 +133.0 143.0 +134.0 17.0 +135.0 9.0 +136.0 1.0 +140.0 1.0 +141.0 2.0 +142.0 8.0 +143.0 15.0 +144.0 3.0 +145.0 9.0 +146.0 3.0 +150.0 3.0 +151.0 1.0 +152.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 3.0 +157.0 17.0 +158.0 5.0 +159.0 5.0 +160.0 2.0 +161.0 3.0 +163.0 14.0 +164.0 2.0 +165.0 1.0 +168.0 2.0 +169.0 1.0 +170.0 1.0 +171.0 1.0 +172.0 33.0 +173.0 33.0 +174.0 8.0 +175.0 11.0 +176.0 2.0 +177.0 8.0 +178.0 2.0 +179.0 1.0 +180.0 2.0 +182.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 3.0 +187.0 2.0 +188.0 6.0 +189.0 80.0 +190.0 16.0 +191.0 36.0 +192.0 6.0 +193.0 3.0 +198.0 1.0 +200.0 2.0 +201.0 15.0 +202.0 10.0 +203.0 7.0 +204.0 23.0 +205.0 37.0 +206.0 8.0 +207.0 8.0 +208.0 1.0 +214.0 4.0 +215.0 2.0 +216.0 9.0 +217.0 459.0 +218.0 93.0 +219.0 41.0 +220.0 6.0 +221.0 9.0 +222.0 2.0 +228.0 1.0 +229.0 1.0 +230.0 5.0 +231.0 12.0 +232.0 3.0 +233.0 1.0 +235.0 3.0 +240.0 1.0 +242.0 2.0 +243.0 1.0 +244.0 6.0 +245.0 2.0 +246.0 2.0 +247.0 2.0 +248.0 1.0 +254.0 1.0 +256.0 5.0 +257.0 1.0 +258.0 1.0 +260.0 4.0 +261.0 2.0 +262.0 4.0 +263.0 9.0 +264.0 2.0 +265.0 2.0 +268.0 1.0 +270.0 1.0 +274.0 1.0 +275.0 2.0 +276.0 3.0 +277.0 31.0 +278.0 10.0 +279.0 5.0 +280.0 1.0 +288.0 1.0 +291.0 6.0 +292.0 2.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 2.0 +306.0 3.0 +307.0 133.0 +308.0 39.0 +309.0 19.0 +310.0 3.0 +318.0 1.0 +319.0 2.0 +320.0 1.0 +330.0 2.0 +332.0 1.0 +333.0 2.0 +334.0 3.0 +335.0 7.0 +336.0 2.0 +337.0 1.0 +364.0 16.0 +365.0 5.0 +366.0 2.0 + +RETENTIONINDEX: 1882.74 +INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N +FORMULA: C8H10N4O2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000541_A185011-101-xxx_NA_1882,74_TRUE_VAR5_ALK_Caffeine +NUM PEAKS: 75 +70.0 89.0 +71.0 4.0 +77.0 15.0 +78.0 13.0 +79.0 32.0 +80.0 45.0 +81.0 151.0 +82.0 649.0 +83.0 68.0 +84.0 32.0 +85.0 2.0 +86.0 2.0 +87.0 1.0 +91.0 4.0 +92.0 7.0 +93.0 20.0 +94.0 91.0 +95.0 27.0 +96.0 14.0 +97.0 33.0 +98.0 1.0 +100.0 2.0 +102.0 1.0 +103.0 2.0 +105.0 1.0 +106.0 3.0 +107.0 11.0 +108.0 70.0 +109.0 987.0 +110.0 129.0 +111.0 21.0 +112.0 1.0 +118.0 0.0 +120.0 5.0 +121.0 6.0 +122.0 22.0 +123.0 10.0 +124.0 12.0 +129.0 9.0 +130.0 0.0 +132.0 3.0 +133.0 3.0 +134.0 2.0 +135.0 9.0 +136.0 76.0 +137.0 110.0 +138.0 39.0 +139.0 4.0 +140.0 1.0 +141.0 0.0 +150.0 18.0 +151.0 5.0 +152.0 9.0 +160.0 0.0 +161.0 1.0 +163.0 3.0 +164.0 7.0 +165.0 78.0 +166.0 15.0 +167.0 1.0 +170.0 0.0 +174.0 14.0 +175.0 3.0 +176.0 1.0 +177.0 0.0 +179.0 2.0 +183.0 1.0 +186.0 1.0 +192.0 2.0 +193.0 190.0 +194.0 1000.0 +195.0 103.0 +196.0 10.0 +198.0 1.0 +199.0 1.0 + +RETENTIONINDEX: 1830.06 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A185012-101-xxx_NA_1830,06_PRED_VAR5_ALK_Fructose, D- (5TMS) +NUM PEAKS: 26 +103.0 146.0 +169.0 15.0 +189.0 137.0 +190.0 46.0 +191.0 96.0 +192.0 20.0 +204.0 1000.0 +205.0 341.0 +206.0 111.0 +207.0 46.0 +217.0 441.0 +218.0 86.0 +219.0 59.0 +231.0 53.0 +257.0 111.0 +258.0 24.0 +259.0 16.0 +292.0 64.0 +293.0 60.0 +294.0 22.0 +305.0 86.0 +307.0 59.0 +437.0 565.0 +438.0 206.0 +439.0 117.0 +440.0 29.0 + +RETENTIONINDEX: 1849.23 +INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +INCHIKEY: KDXKERNSBIXSRK-YFKPBYRVSA-N +FORMULA: C15H38N2O2Si3 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000014_A186002-101-xxx_NA_1849,23_TRUE_VAR5_ALK_Lysine (3TMS) +NUM PEAKS: 91 +70.0 22.0 +71.0 12.0 +72.0 31.0 +76.0 22.0 +77.0 16.0 +80.0 8.0 +81.0 10.0 +82.0 66.0 +83.0 37.0 +84.0 236.0 +85.0 30.0 +86.0 241.0 +87.0 25.0 +88.0 43.0 +90.0 5.0 +94.0 16.0 +95.0 4.0 +97.0 5.0 +98.0 12.0 +99.0 15.0 +100.0 134.0 +101.0 26.0 +102.0 44.0 +103.0 20.0 +104.0 4.0 +107.0 3.0 +110.0 6.0 +112.0 25.0 +113.0 11.0 +114.0 39.0 +115.0 18.0 +116.0 22.0 +117.0 24.0 +118.0 7.0 +119.0 6.0 +126.0 7.0 +127.0 4.0 +128.0 60.0 +129.0 20.0 +130.0 70.0 +131.0 40.0 +132.0 20.0 +133.0 24.0 +134.0 5.0 +140.0 11.0 +142.0 25.0 +143.0 15.0 +144.0 16.0 +145.0 6.0 +146.0 33.0 +154.0 11.0 +155.0 13.0 +156.0 190.0 +157.0 27.0 +158.0 18.0 +159.0 5.0 +160.0 10.0 +161.0 3.0 +162.0 5.0 +166.0 6.0 +167.0 9.0 +168.0 47.0 +169.0 9.0 +170.0 7.0 +171.0 7.0 +172.0 23.0 +174.0 1000.0 +175.0 181.0 +176.0 81.0 +177.0 9.0 +183.0 8.0 +184.0 7.0 +186.0 14.0 +187.0 6.0 +188.0 7.0 +200.0 196.0 +201.0 36.0 +202.0 12.0 +214.0 6.0 +216.0 8.0 +230.0 28.0 +231.0 9.0 +232.0 6.0 +255.0 5.0 +257.0 8.0 +258.0 61.0 +259.0 14.0 +289.0 6.0 +347.0 5.0 +362.0 22.0 +363.0 8.0 + +RETENTIONINDEX: 1854.25 +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +FORMULA: C19H44N2O4Si4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000670_A186004-101-xxx_NA_1854,25_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (4TMS) +NUM PEAKS: 225 +70.0 4.0 +71.0 3.0 +72.0 32.0 +76.0 7.0 +77.0 4.0 +80.0 3.0 +81.0 2.0 +82.0 12.0 +83.0 4.0 +84.0 6.0 +85.0 4.0 +86.0 4.0 +87.0 3.0 +88.0 1.0 +89.0 1.0 +93.0 1.0 +94.0 7.0 +95.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 10.0 +99.0 4.0 +100.0 25.0 +101.0 9.0 +102.0 5.0 +103.0 6.0 +105.0 3.0 +107.0 9.0 +108.0 2.0 +109.0 1.0 +110.0 1.0 +111.0 1.0 +112.0 6.0 +113.0 72.0 +114.0 37.0 +115.0 23.0 +116.0 60.0 +117.0 19.0 +118.0 5.0 +119.0 6.0 +124.0 1.0 +125.0 1.0 +126.0 120.0 +127.0 22.0 +128.0 65.0 +129.0 37.0 +130.0 14.0 +131.0 77.0 +132.0 26.0 +133.0 66.0 +134.0 10.0 +135.0 7.0 +138.0 2.0 +139.0 5.0 +140.0 8.0 +141.0 3.0 +142.0 20.0 +143.0 10.0 +144.0 12.0 +145.0 5.0 +150.0 10.0 +151.0 3.0 +152.0 2.0 +153.0 4.0 +154.0 13.0 +155.0 62.0 +156.0 214.0 +157.0 37.0 +158.0 24.0 +159.0 5.0 +160.0 3.0 +161.0 3.0 +163.0 3.0 +166.0 4.0 +167.0 1.0 +168.0 9.0 +169.0 2.0 +170.0 113.0 +171.0 24.0 +172.0 22.0 +173.0 6.0 +174.0 15.0 +175.0 9.0 +176.0 2.0 +177.0 2.0 +179.0 6.0 +180.0 2.0 +181.0 4.0 +182.0 10.0 +183.0 8.0 +184.0 50.0 +185.0 8.0 +186.0 8.0 +187.0 11.0 +188.0 187.0 +189.0 61.0 +190.0 83.0 +191.0 22.0 +192.0 7.0 +193.0 2.0 +195.0 1.0 +196.0 1.0 +197.0 31.0 +198.0 16.0 +199.0 5.0 +200.0 12.0 +201.0 6.0 +202.0 39.0 +203.0 1000.0 +204.0 209.0 +205.0 93.0 +206.0 16.0 +207.0 7.0 +208.0 1.0 +209.0 2.0 +212.0 4.0 +213.0 2.0 +214.0 26.0 +215.0 27.0 +216.0 276.0 +217.0 59.0 +218.0 32.0 +219.0 6.0 +220.0 1.0 +221.0 19.0 +222.0 4.0 +223.0 3.0 +224.0 1.0 +225.0 2.0 +226.0 3.0 +227.0 4.0 +228.0 28.0 +229.0 18.0 +230.0 14.0 +231.0 4.0 +232.0 2.0 +240.0 23.0 +241.0 5.0 +242.0 13.0 +243.0 12.0 +244.0 8.0 +245.0 4.0 +246.0 6.0 +247.0 1.0 +253.0 1.0 +254.0 4.0 +255.0 5.0 +256.0 26.0 +257.0 9.0 +258.0 75.0 +259.0 16.0 +260.0 8.0 +261.0 5.0 +262.0 8.0 +263.0 2.0 +264.0 4.0 +265.0 1.0 +269.0 24.0 +270.0 10.0 +271.0 12.0 +272.0 14.0 +273.0 4.0 +274.0 33.0 +275.0 8.0 +276.0 4.0 +278.0 1.0 +279.0 1.0 +281.0 1.0 +286.0 2.0 +287.0 2.0 +288.0 3.0 +291.0 1.0 +295.0 2.0 +297.0 8.0 +298.0 2.0 +299.0 11.0 +300.0 2.0 +301.0 2.0 +302.0 2.0 +304.0 66.0 +305.0 17.0 +306.0 8.0 +307.0 2.0 +314.0 4.0 +315.0 3.0 +316.0 1.0 +318.0 6.0 +319.0 144.0 +320.0 43.0 +321.0 21.0 +322.0 4.0 +330.0 6.0 +331.0 3.0 +332.0 2.0 +333.0 16.0 +334.0 5.0 +335.0 2.0 +343.0 1.0 +344.0 2.0 +345.0 20.0 +346.0 45.0 +347.0 15.0 +348.0 10.0 +349.0 2.0 +359.0 6.0 +360.0 2.0 +361.0 1.0 +371.0 25.0 +372.0 7.0 +373.0 4.0 +385.0 3.0 +386.0 29.0 +387.0 26.0 +388.0 10.0 +389.0 5.0 +390.0 1.0 +408.0 4.0 +409.0 1.0 +420.0 2.0 +461.0 26.0 +462.0 10.0 +463.0 5.0 +476.0 17.0 +477.0 6.0 +478.0 3.0 + +RETENTIONINDEX: 1850.86 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VANKVMQKSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000622_A186006-101-xxx_NA_1850,86_TRUE_VAR5_ALK_Tagatose (1MEOX) (5TMS) MP +NUM PEAKS: 174 +85.0 27.0 +86.0 9.0 +88.0 48.0 +89.0 146.0 +90.0 13.0 +91.0 6.0 +94.0 2.0 +98.0 11.0 +100.0 19.0 +101.0 38.0 +102.0 13.0 +103.0 1000.0 +104.0 103.0 +105.0 59.0 +106.0 5.0 +107.0 3.0 +108.0 1.0 +109.0 2.0 +110.0 3.0 +111.0 7.0 +112.0 3.0 +113.0 12.0 +114.0 78.0 +115.0 17.0 +116.0 13.0 +117.0 107.0 +118.0 14.0 +119.0 20.0 +120.0 3.0 +121.0 3.0 +122.0 1.0 +123.0 1.0 +124.0 2.0 +125.0 2.0 +126.0 5.0 +127.0 5.0 +128.0 7.0 +129.0 77.0 +130.0 20.0 +131.0 40.0 +132.0 8.0 +133.0 108.0 +134.0 16.0 +135.0 10.0 +137.0 1.0 +139.0 1.0 +140.0 2.0 +141.0 3.0 +142.0 12.0 +143.0 29.0 +144.0 8.0 +145.0 11.0 +146.0 3.0 +150.0 5.0 +151.0 3.0 +152.0 2.0 +154.0 2.0 +155.0 2.0 +156.0 6.0 +157.0 24.0 +158.0 8.0 +159.0 5.0 +160.0 3.0 +161.0 4.0 +162.0 2.0 +163.0 17.0 +164.0 4.0 +165.0 2.0 +166.0 2.0 +167.0 1.0 +168.0 4.0 +169.0 3.0 +170.0 9.0 +171.0 4.0 +172.0 23.0 +173.0 42.0 +174.0 14.0 +175.0 19.0 +176.0 4.0 +177.0 8.0 +178.0 2.0 +179.0 2.0 +180.0 5.0 +181.0 2.0 +182.0 2.0 +183.0 1.0 +185.0 5.0 +186.0 5.0 +187.0 4.0 +188.0 6.0 +189.0 123.0 +190.0 29.0 +191.0 56.0 +192.0 11.0 +193.0 5.0 +196.0 5.0 +198.0 8.0 +200.0 6.0 +201.0 18.0 +202.0 20.0 +203.0 11.0 +204.0 36.0 +205.0 59.0 +206.0 13.0 +207.0 10.0 +208.0 2.0 +212.0 1.0 +213.0 2.0 +214.0 7.0 +215.0 3.0 +216.0 10.0 +217.0 652.0 +218.0 149.0 +219.0 66.0 +220.0 9.0 +221.0 15.0 +222.0 4.0 +223.0 3.0 +228.0 3.0 +229.0 8.0 +230.0 6.0 +231.0 18.0 +232.0 6.0 +233.0 4.0 +239.0 1.0 +240.0 5.0 +242.0 4.0 +243.0 5.0 +244.0 12.0 +245.0 6.0 +246.0 4.0 +247.0 3.0 +248.0 2.0 +254.0 3.0 +255.0 2.0 +256.0 9.0 +257.0 3.0 +260.0 4.0 +261.0 3.0 +262.0 42.0 +263.0 25.0 +264.0 8.0 +265.0 4.0 +268.0 4.0 +270.0 4.0 +272.0 3.0 +275.0 5.0 +276.0 9.0 +277.0 61.0 +278.0 26.0 +279.0 12.0 +280.0 4.0 +291.0 6.0 +305.0 3.0 +306.0 4.0 +307.0 234.0 +308.0 77.0 +309.0 40.0 +310.0 8.0 +318.0 4.0 +319.0 13.0 +320.0 5.0 +330.0 5.0 +332.0 3.0 +333.0 10.0 +334.0 9.0 +335.0 19.0 +336.0 14.0 +337.0 6.0 +344.0 4.0 +364.0 52.0 +365.0 18.0 +366.0 9.0 +390.0 9.0 + +RETENTIONINDEX: 1849.82 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 +INCHIKEY: BJHIKXHVCXFQLS-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000629_A186007-101-xxx_NA_1849,82_TRUE_VAR5_ALK_Psicose (1MEOX) (5TMS) MP +NUM PEAKS: 186 +76.0 5.0 +85.0 12.0 +86.0 5.0 +87.0 11.0 +88.0 9.0 +89.0 146.0 +90.0 13.0 +91.0 5.0 +94.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 5.0 +99.0 6.0 +100.0 22.0 +101.0 31.0 +102.0 12.0 +103.0 1000.0 +104.0 97.0 +105.0 61.0 +106.0 4.0 +107.0 1.0 +110.0 2.0 +111.0 3.0 +112.0 1.0 +113.0 14.0 +114.0 61.0 +115.0 19.0 +116.0 14.0 +117.0 124.0 +118.0 16.0 +119.0 21.0 +120.0 2.0 +121.0 1.0 +124.0 1.0 +125.0 1.0 +126.0 5.0 +127.0 4.0 +128.0 8.0 +129.0 97.0 +130.0 21.0 +131.0 49.0 +132.0 9.0 +133.0 127.0 +134.0 17.0 +135.0 11.0 +136.0 1.0 +140.0 2.0 +141.0 3.0 +142.0 16.0 +143.0 19.0 +144.0 4.0 +145.0 11.0 +146.0 2.0 +150.0 6.0 +151.0 3.0 +152.0 1.0 +154.0 2.0 +155.0 1.0 +156.0 5.0 +157.0 23.0 +158.0 7.0 +159.0 5.0 +160.0 2.0 +161.0 3.0 +162.0 1.0 +163.0 16.0 +164.0 3.0 +165.0 2.0 +166.0 1.0 +168.0 3.0 +169.0 2.0 +170.0 9.0 +171.0 2.0 +172.0 23.0 +173.0 40.0 +174.0 11.0 +175.0 16.0 +176.0 3.0 +177.0 6.0 +178.0 1.0 +179.0 1.0 +180.0 3.0 +181.0 1.0 +182.0 2.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 4.0 +187.0 3.0 +188.0 5.0 +189.0 121.0 +190.0 27.0 +191.0 46.0 +192.0 8.0 +193.0 4.0 +196.0 3.0 +198.0 4.0 +199.0 1.0 +200.0 3.0 +201.0 17.0 +202.0 17.0 +203.0 9.0 +204.0 34.0 +205.0 47.0 +206.0 10.0 +207.0 9.0 +208.0 1.0 +214.0 5.0 +215.0 2.0 +216.0 8.0 +217.0 570.0 +218.0 121.0 +219.0 53.0 +220.0 7.0 +221.0 13.0 +222.0 3.0 +223.0 1.0 +228.0 2.0 +229.0 4.0 +230.0 3.0 +231.0 11.0 +232.0 3.0 +233.0 2.0 +240.0 2.0 +241.0 1.0 +242.0 2.0 +243.0 2.0 +244.0 6.0 +245.0 3.0 +246.0 2.0 +247.0 1.0 +254.0 1.0 +255.0 1.0 +256.0 4.0 +257.0 2.0 +258.0 1.0 +260.0 2.0 +261.0 2.0 +262.0 30.0 +263.0 18.0 +264.0 5.0 +265.0 3.0 +268.0 2.0 +269.0 1.0 +270.0 2.0 +272.0 1.0 +274.0 1.0 +275.0 2.0 +276.0 7.0 +277.0 42.0 +278.0 15.0 +279.0 8.0 +280.0 2.0 +288.0 1.0 +291.0 4.0 +292.0 1.0 +300.0 1.0 +302.0 1.0 +305.0 2.0 +306.0 4.0 +307.0 181.0 +308.0 54.0 +309.0 27.0 +310.0 5.0 +311.0 1.0 +318.0 2.0 +319.0 8.0 +320.0 3.0 +321.0 1.0 +330.0 2.0 +332.0 1.0 +333.0 6.0 +334.0 5.0 +335.0 10.0 +336.0 5.0 +337.0 2.0 +344.0 1.0 +350.0 2.0 +358.0 1.0 +363.0 1.0 +364.0 28.0 +365.0 10.0 +366.0 4.0 +376.0 3.0 +390.0 2.0 +464.0 1.0 + +RETENTIONINDEX: 1852.53 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-IANNHFEVSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000630_A186008-101-xxx_NA_1852,53_TRUE_VAR5_ALK_Sorbose (1MEOX) (5TMS) BP +NUM PEAKS: 140 +70.0 5.0 +76.0 6.0 +82.0 7.0 +84.0 23.0 +85.0 10.0 +86.0 5.0 +87.0 14.0 +88.0 10.0 +89.0 125.0 +90.0 10.0 +91.0 5.0 +98.0 3.0 +99.0 6.0 +100.0 20.0 +101.0 30.0 +102.0 11.0 +103.0 1000.0 +104.0 99.0 +105.0 50.0 +106.0 3.0 +113.0 11.0 +114.0 32.0 +115.0 14.0 +116.0 12.0 +117.0 140.0 +118.0 16.0 +119.0 19.0 +126.0 6.0 +127.0 4.0 +128.0 7.0 +129.0 85.0 +130.0 17.0 +131.0 48.0 +132.0 8.0 +133.0 162.0 +134.0 20.0 +135.0 11.0 +140.0 3.0 +141.0 3.0 +142.0 11.0 +143.0 17.0 +144.0 4.0 +145.0 12.0 +146.0 3.0 +150.0 5.0 +151.0 3.0 +156.0 4.0 +157.0 22.0 +158.0 7.0 +159.0 6.0 +161.0 4.0 +163.0 19.0 +164.0 3.0 +168.0 3.0 +170.0 4.0 +172.0 37.0 +173.0 47.0 +174.0 11.0 +175.0 17.0 +176.0 3.0 +177.0 9.0 +180.0 3.0 +186.0 4.0 +187.0 3.0 +188.0 7.0 +189.0 92.0 +190.0 21.0 +191.0 50.0 +192.0 8.0 +193.0 4.0 +198.0 5.0 +200.0 4.0 +201.0 24.0 +202.0 18.0 +203.0 11.0 +204.0 48.0 +205.0 70.0 +206.0 15.0 +207.0 14.0 +208.0 2.0 +214.0 8.0 +215.0 4.0 +216.0 11.0 +217.0 676.0 +218.0 145.0 +219.0 65.0 +220.0 9.0 +221.0 15.0 +222.0 3.0 +228.0 3.0 +229.0 5.0 +230.0 7.0 +231.0 17.0 +232.0 5.0 +233.0 3.0 +235.0 4.0 +240.0 3.0 +242.0 3.0 +244.0 10.0 +245.0 4.0 +246.0 4.0 +247.0 5.0 +256.0 9.0 +260.0 6.0 +261.0 3.0 +262.0 20.0 +263.0 21.0 +264.0 5.0 +265.0 3.0 +270.0 3.0 +275.0 4.0 +276.0 5.0 +277.0 74.0 +278.0 23.0 +279.0 11.0 +280.0 3.0 +288.0 5.0 +291.0 10.0 +300.0 2.0 +302.0 4.0 +305.0 6.0 +306.0 5.0 +307.0 316.0 +308.0 90.0 +309.0 45.0 +310.0 9.0 +318.0 4.0 +319.0 7.0 +320.0 3.0 +330.0 4.0 +332.0 4.0 +333.0 6.0 +334.0 6.0 +335.0 15.0 +336.0 8.0 +337.0 3.0 +350.0 5.0 +364.0 40.0 +365.0 13.0 +366.0 6.0 + +RETENTIONINDEX: 1800.39 +INCHI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N +FORMULA: C16H40N2O3Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001011_A186011-101-xxx_NA_1800,39_TRUE_VAR5_ALK_Glycylglycine (4TMS) +NUM PEAKS: 335 +70.0 29.0 +72.0 65.0 +76.0 11.0 +77.0 12.0 +78.0 1.0 +79.0 1.0 +81.0 1.0 +82.0 1.0 +83.0 2.0 +84.0 15.0 +85.0 8.0 +86.0 365.0 +87.0 41.0 +88.0 23.0 +89.0 6.0 +90.0 1.0 +91.0 1.0 +92.0 1.0 +93.0 1.0 +94.0 0.0 +95.0 1.0 +96.0 1.0 +97.0 1.0 +98.0 13.0 +99.0 7.0 +100.0 199.0 +101.0 42.0 +102.0 43.0 +103.0 18.0 +104.0 4.0 +105.0 5.0 +106.0 1.0 +107.0 0.0 +109.0 0.0 +110.0 0.0 +111.0 1.0 +112.0 2.0 +113.0 8.0 +114.0 9.0 +115.0 13.0 +116.0 43.0 +117.0 50.0 +118.0 9.0 +119.0 12.0 +120.0 2.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +124.0 0.0 +125.0 1.0 +126.0 1.0 +127.0 3.0 +128.0 4.0 +129.0 18.0 +130.0 56.0 +131.0 56.0 +132.0 18.0 +133.0 72.0 +134.0 11.0 +135.0 6.0 +136.0 1.0 +137.0 1.0 +138.0 0.0 +139.0 1.0 +140.0 2.0 +141.0 7.0 +142.0 22.0 +143.0 6.0 +144.0 16.0 +145.0 4.0 +146.0 17.0 +150.0 2.0 +151.0 1.0 +152.0 0.0 +153.0 1.0 +154.0 0.0 +155.0 0.0 +156.0 1.0 +157.0 2.0 +158.0 17.0 +159.0 6.0 +160.0 15.0 +161.0 5.0 +162.0 2.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 0.0 +169.0 1.0 +170.0 1.0 +171.0 2.0 +172.0 40.0 +173.0 10.0 +174.0 1000.0 +175.0 183.0 +176.0 84.0 +177.0 11.0 +178.0 2.0 +179.0 1.0 +180.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 1.0 +185.0 2.0 +186.0 2.0 +187.0 9.0 +188.0 12.0 +189.0 6.0 +190.0 4.0 +191.0 2.0 +192.0 1.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 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0.0 +411.0 0.0 +413.0 0.0 +419.0 0.0 +420.0 4.0 +421.0 2.0 +422.0 1.0 +423.0 0.0 +424.0 0.0 +425.0 0.0 +426.0 0.0 +427.0 0.0 +428.0 0.0 +430.0 0.0 +440.0 0.0 +441.0 0.0 +442.0 0.0 +443.0 0.0 +444.0 0.0 +445.0 0.0 +457.0 0.0 +458.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +466.0 0.0 +474.0 0.0 +477.0 0.0 +478.0 0.0 +479.0 0.0 +480.0 0.0 +481.0 0.0 +489.0 0.0 +493.0 0.0 +495.0 0.0 +496.0 0.0 +497.0 0.0 + +RETENTIONINDEX: 1818.2 +INCHI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N +FORMULA: C13H32N2O3Si3 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001011_A186012-101-xxx_NA_1818,2_TRUE_VAR5_ALK_Glycylglycine (3TMS) +NUM PEAKS: 460 +70.0 23.0 +71.0 14.0 +72.0 69.0 +76.0 20.0 +77.0 20.0 +78.0 2.0 +79.0 3.0 +80.0 0.0 +81.0 1.0 +82.0 1.0 +83.0 3.0 +84.0 14.0 +85.0 13.0 +86.0 487.0 +87.0 58.0 +88.0 37.0 +89.0 8.0 +90.0 2.0 +91.0 1.0 +92.0 1.0 +93.0 2.0 +94.0 0.0 +95.0 1.0 +96.0 1.0 +97.0 8.0 +98.0 9.0 +99.0 10.0 +100.0 241.0 +101.0 51.0 +102.0 107.0 +103.0 26.0 +104.0 9.0 +105.0 5.0 +106.0 1.0 +107.0 0.0 +108.0 0.0 +109.0 0.0 +110.0 1.0 +111.0 1.0 +112.0 1.0 +113.0 9.0 +114.0 18.0 +115.0 17.0 +116.0 53.0 +117.0 58.0 +118.0 13.0 +119.0 14.0 +120.0 2.0 +121.0 2.0 +122.0 1.0 +123.0 0.0 +124.0 1.0 +125.0 1.0 +126.0 1.0 +127.0 5.0 +128.0 6.0 +129.0 39.0 +130.0 66.0 +131.0 40.0 +132.0 19.0 +133.0 51.0 +134.0 9.0 +135.0 5.0 +136.0 1.0 +137.0 1.0 +138.0 1.0 +139.0 1.0 +140.0 1.0 +141.0 23.0 +142.0 12.0 +143.0 11.0 +144.0 20.0 +145.0 5.0 +146.0 19.0 +150.0 4.0 +151.0 2.0 +152.0 1.0 +153.0 2.0 +154.0 1.0 +155.0 1.0 +156.0 1.0 +157.0 2.0 +158.0 17.0 +159.0 7.0 +160.0 31.0 +161.0 7.0 +162.0 5.0 +163.0 1.0 +164.0 1.0 +165.0 0.0 +166.0 0.0 +167.0 0.0 +168.0 0.0 +169.0 6.0 +170.0 2.0 +171.0 3.0 +172.0 35.0 +173.0 10.0 +174.0 1000.0 +175.0 185.0 +176.0 177.0 +177.0 29.0 +178.0 10.0 +179.0 2.0 +180.0 0.0 +181.0 0.0 +182.0 0.0 +183.0 0.0 +184.0 0.0 +185.0 1.0 +186.0 2.0 +187.0 22.0 +188.0 11.0 +189.0 5.0 +190.0 3.0 +191.0 2.0 +192.0 1.0 +193.0 0.0 +194.0 0.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 3.0 +200.0 2.0 +201.0 8.0 +202.0 4.0 +203.0 2.0 +204.0 4.0 +205.0 1.0 +206.0 1.0 +207.0 0.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 3.0 +214.0 10.0 +215.0 27.0 +216.0 10.0 +217.0 4.0 +218.0 2.0 +219.0 1.0 +220.0 0.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 1.0 +228.0 1.0 +229.0 1.0 +230.0 1.0 +231.0 1.0 +232.0 2.0 +233.0 1.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 2.0 +242.0 1.0 +243.0 31.0 +244.0 9.0 +245.0 6.0 +246.0 2.0 +247.0 1.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 1.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 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0.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +386.0 0.0 +387.0 0.0 +389.0 0.0 +392.0 0.0 +394.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +404.0 0.0 +405.0 0.0 +406.0 0.0 +407.0 0.0 +408.0 0.0 +410.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 0.0 +416.0 0.0 +417.0 0.0 +418.0 0.0 +419.0 0.0 +420.0 0.0 +421.0 0.0 +422.0 0.0 +423.0 0.0 +424.0 0.0 +426.0 0.0 +428.0 0.0 +429.0 0.0 +430.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 0.0 +434.0 0.0 +435.0 0.0 +437.0 0.0 +441.0 0.0 +442.0 0.0 +443.0 0.0 +444.0 0.0 +445.0 0.0 +446.0 0.0 +447.0 0.0 +448.0 0.0 +449.0 0.0 +450.0 0.0 +451.0 0.0 +452.0 0.0 +453.0 0.0 +454.0 0.0 +456.0 0.0 +457.0 0.0 +458.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 0.0 +466.0 0.0 +467.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +471.0 0.0 +473.0 0.0 +475.0 0.0 +476.0 0.0 +477.0 0.0 +478.0 0.0 +479.0 0.0 +480.0 0.0 +481.0 0.0 +482.0 0.0 +483.0 0.0 +484.0 0.0 +485.0 0.0 +486.0 0.0 +487.0 0.0 +488.0 0.0 +489.0 0.0 +490.0 0.0 +492.0 0.0 +493.0 0.0 +494.0 0.0 +495.0 0.0 +496.0 0.0 +498.0 0.0 +499.0 0.0 +500.0 0.0 +502.0 0.0 +503.0 0.0 +506.0 0.0 +507.0 0.0 +508.0 0.0 +509.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +514.0 0.0 +515.0 0.0 +516.0 0.0 +517.0 0.0 +518.0 0.0 +519.0 0.0 +520.0 0.0 +521.0 0.0 +522.0 0.0 +524.0 0.0 +525.0 0.0 +526.0 0.0 +527.0 0.0 +529.0 0.0 +531.0 0.0 +532.0 0.0 +533.0 0.0 +534.0 0.0 +535.0 0.0 +540.0 0.0 +541.0 0.0 +543.0 0.0 +544.0 0.0 +545.0 0.0 +547.0 0.0 +548.0 0.0 +550.0 0.0 +551.0 0.0 +552.0 0.0 +553.0 0.0 +554.0 0.0 +555.0 0.0 +556.0 0.0 +557.0 0.0 +558.0 0.0 +559.0 0.0 +561.0 0.0 +562.0 0.0 +563.0 0.0 +565.0 0.0 +566.0 0.0 +567.0 0.0 +569.0 0.0 +571.0 0.0 +572.0 0.0 +573.0 0.0 +575.0 0.0 +577.0 0.0 +578.0 0.0 +580.0 0.0 +581.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 0.0 +587.0 0.0 +588.0 0.0 +590.0 0.0 +594.0 0.0 +596.0 0.0 +597.0 0.0 +598.0 0.0 +599.0 0.0 + +RETENTIONINDEX: 1861.43 +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +FORMULA: C16H40N2O3Si4 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000013_A187001-101-xxx_NA_1861,43_TRUE_VAR5_ALK_Asparagine (4TMS) BP2 +NUM PEAKS: 53 +72.0 108.0 +76.0 60.0 +79.0 268.0 +80.0 33.0 +85.0 28.0 +100.0 200.0 +101.0 36.0 +114.0 218.0 +115.0 75.0 +116.0 124.0 +117.0 58.0 +130.0 85.0 +131.0 114.0 +132.0 56.0 +133.0 100.0 +141.0 40.0 +142.0 89.0 +143.0 44.0 +146.0 47.0 +163.0 60.0 +172.0 175.0 +173.0 51.0 +174.0 69.0 +188.0 1000.0 +189.0 176.0 +190.0 129.0 +191.0 63.0 +202.0 200.0 +203.0 41.0 +204.0 175.0 +206.0 62.0 +213.0 98.0 +214.0 78.0 +215.0 130.0 +216.0 265.0 +218.0 133.0 +225.0 31.0 +231.0 105.0 +246.0 44.0 +262.0 55.0 +278.0 52.0 +287.0 29.0 +290.0 48.0 +303.0 82.0 +304.0 40.0 +315.0 40.0 +316.0 41.0 +317.0 25.0 +380.0 11.0 +405.0 140.0 +406.0 65.0 +407.0 35.0 +422.0 24.0 + +RETENTIONINDEX: 1853.93 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 28 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A187002-101-xxx_NA_1853,93_TRUE_VAR5_ALK_Fructose (1MEOX) (5TMS) MP +NUM PEAKS: 123 +70.0 7.0 +71.0 7.0 +72.0 31.0 +76.0 7.0 +82.0 8.0 +84.0 29.0 +85.0 8.0 +86.0 3.0 +87.0 11.0 +88.0 11.0 +89.0 109.0 +90.0 9.0 +91.0 5.0 +99.0 6.0 +100.0 21.0 +101.0 26.0 +102.0 9.0 +103.0 1000.0 +104.0 112.0 +105.0 51.0 +106.0 3.0 +113.0 10.0 +114.0 18.0 +115.0 13.0 +116.0 10.0 +117.0 135.0 +118.0 16.0 +119.0 17.0 +126.0 6.0 +127.0 4.0 +128.0 7.0 +129.0 88.0 +130.0 18.0 +131.0 48.0 +132.0 8.0 +133.0 177.0 +134.0 22.0 +135.0 11.0 +140.0 3.0 +142.0 11.0 +143.0 18.0 +144.0 5.0 +145.0 12.0 +150.0 6.0 +156.0 4.0 +157.0 24.0 +158.0 7.0 +159.0 8.0 +161.0 5.0 +163.0 21.0 +164.0 4.0 +172.0 50.0 +173.0 54.0 +174.0 12.0 +175.0 18.0 +176.0 4.0 +177.0 12.0 +180.0 3.0 +186.0 5.0 +187.0 3.0 +188.0 9.0 +189.0 103.0 +190.0 21.0 +191.0 55.0 +192.0 10.0 +193.0 5.0 +200.0 4.0 +201.0 27.0 +202.0 20.0 +203.0 12.0 +204.0 43.0 +205.0 78.0 +206.0 16.0 +207.0 17.0 +214.0 8.0 +216.0 12.0 +217.0 710.0 +218.0 160.0 +219.0 74.0 +220.0 11.0 +221.0 18.0 +222.0 4.0 +230.0 10.0 +231.0 20.0 +232.0 6.0 +235.0 6.0 +244.0 11.0 +245.0 6.0 +246.0 5.0 +247.0 5.0 +256.0 12.0 +260.0 8.0 +261.0 4.0 +262.0 15.0 +263.0 24.0 +264.0 6.0 +265.0 4.0 +276.0 7.0 +277.0 93.0 +278.0 28.0 +279.0 14.0 +288.0 7.0 +291.0 17.0 +292.0 5.0 +302.0 6.0 +303.0 5.0 +305.0 7.0 +307.0 332.0 +308.0 107.0 +309.0 54.0 +310.0 11.0 +318.0 7.0 +319.0 6.0 +330.0 6.0 +332.0 5.0 +333.0 8.0 +334.0 10.0 +335.0 19.0 +336.0 7.0 +350.0 5.0 +364.0 54.0 +365.0 17.0 +366.0 9.0 + +RETENTIONINDEX: 1858.01 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-IANNHFEVSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000630_A187007-101-xxx_NA_1858,01_TRUE_VAR5_ALK_Sorbose (1MEOX) (5TMS) MP +NUM PEAKS: 157 +76.0 5.0 +82.0 9.0 +85.0 13.0 +86.0 6.0 +87.0 16.0 +88.0 9.0 +89.0 149.0 +90.0 13.0 +91.0 6.0 +98.0 4.0 +99.0 6.0 +100.0 18.0 +101.0 32.0 +102.0 9.0 +103.0 1000.0 +104.0 96.0 +105.0 57.0 +106.0 4.0 +111.0 3.0 +113.0 13.0 +114.0 63.0 +115.0 17.0 +116.0 14.0 +117.0 136.0 +118.0 16.0 +119.0 21.0 +120.0 2.0 +124.0 3.0 +126.0 6.0 +127.0 5.0 +128.0 8.0 +129.0 91.0 +130.0 19.0 +131.0 49.0 +132.0 9.0 +133.0 142.0 +134.0 18.0 +135.0 11.0 +140.0 3.0 +141.0 4.0 +142.0 14.0 +143.0 22.0 +144.0 5.0 +145.0 13.0 +146.0 3.0 +150.0 7.0 +151.0 3.0 +156.0 7.0 +157.0 32.0 +158.0 9.0 +159.0 7.0 +160.0 3.0 +161.0 4.0 +163.0 23.0 +164.0 4.0 +168.0 5.0 +170.0 9.0 +171.0 3.0 +172.0 30.0 +173.0 62.0 +174.0 18.0 +175.0 23.0 +176.0 5.0 +177.0 9.0 +180.0 5.0 +186.0 5.0 +187.0 4.0 +188.0 6.0 +189.0 118.0 +190.0 29.0 +191.0 64.0 +192.0 12.0 +193.0 5.0 +196.0 5.0 +198.0 9.0 +199.0 2.0 +200.0 5.0 +201.0 28.0 +202.0 25.0 +203.0 15.0 +204.0 61.0 +205.0 95.0 +206.0 21.0 +207.0 16.0 +208.0 3.0 +214.0 9.0 +215.0 5.0 +216.0 11.0 +217.0 884.0 +218.0 190.0 +219.0 83.0 +220.0 12.0 +221.0 21.0 +222.0 4.0 +228.0 4.0 +229.0 7.0 +230.0 7.0 +231.0 22.0 +232.0 6.0 +233.0 3.0 +240.0 5.0 +242.0 4.0 +243.0 4.0 +244.0 13.0 +245.0 7.0 +246.0 5.0 +247.0 4.0 +254.0 3.0 +256.0 8.0 +257.0 3.0 +258.0 3.0 +260.0 5.0 +261.0 3.0 +262.0 54.0 +263.0 35.0 +264.0 10.0 +265.0 5.0 +268.0 4.0 +270.0 5.0 +272.0 3.0 +274.0 3.0 +275.0 4.0 +276.0 8.0 +277.0 90.0 +278.0 30.0 +279.0 14.0 +280.0 4.0 +288.0 5.0 +291.0 10.0 +292.0 4.0 +300.0 4.0 +302.0 4.0 +303.0 3.0 +305.0 9.0 +306.0 6.0 +307.0 402.0 +308.0 115.0 +309.0 58.0 +310.0 11.0 +311.0 4.0 +318.0 6.0 +319.0 15.0 +320.0 5.0 +330.0 5.0 +332.0 5.0 +333.0 10.0 +334.0 9.0 +335.0 23.0 +336.0 19.0 +337.0 7.0 +350.0 8.0 +364.0 60.0 +365.0 19.0 +366.0 9.0 +376.0 7.0 +390.0 9.0 +554.0 6.0 + +RETENTIONINDEX: 1861.72 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 +INCHIKEY: GZCGUPFRVQAUEE-BGPJRJDNSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000632_A187008-101-xxx_NA_1861,72_TRUE_VAR5_ALK_Allose (1MEOX) (5TMS) MP +NUM PEAKS: 193 +76.0 18.0 +85.0 22.0 +86.0 35.0 +87.0 31.0 +88.0 28.0 +89.0 344.0 +90.0 31.0 +91.0 15.0 +92.0 2.0 +94.0 2.0 +95.0 2.0 +96.0 4.0 +97.0 14.0 +98.0 8.0 +99.0 26.0 +100.0 71.0 +101.0 98.0 +102.0 54.0 +103.0 593.0 +104.0 61.0 +105.0 165.0 +106.0 16.0 +107.0 7.0 +109.0 2.0 +110.0 7.0 +111.0 12.0 +112.0 9.0 +113.0 22.0 +114.0 74.0 +115.0 44.0 +116.0 36.0 +117.0 560.0 +118.0 61.0 +119.0 54.0 +120.0 6.0 +121.0 2.0 +125.0 3.0 +126.0 9.0 +127.0 20.0 +128.0 24.0 +129.0 650.0 +130.0 112.0 +131.0 157.0 +132.0 25.0 +133.0 346.0 +134.0 48.0 +135.0 29.0 +136.0 2.0 +138.0 2.0 +139.0 2.0 +140.0 6.0 +141.0 11.0 +142.0 22.0 +143.0 75.0 +144.0 14.0 +145.0 43.0 +146.0 10.0 +150.0 19.0 +151.0 8.0 +152.0 4.0 +153.0 2.0 +154.0 6.0 +155.0 6.0 +156.0 7.0 +157.0 456.0 +158.0 81.0 +159.0 34.0 +160.0 569.0 +161.0 92.0 +162.0 27.0 +163.0 47.0 +164.0 7.0 +165.0 5.0 +167.0 2.0 +168.0 7.0 +169.0 13.0 +170.0 11.0 +171.0 6.0 +172.0 15.0 +173.0 21.0 +174.0 11.0 +175.0 25.0 +176.0 6.0 +177.0 19.0 +178.0 5.0 +179.0 4.0 +180.0 5.0 +181.0 4.0 +182.0 6.0 +183.0 2.0 +184.0 4.0 +185.0 4.0 +186.0 15.0 +187.0 7.0 +188.0 6.0 +189.0 180.0 +190.0 49.0 +191.0 69.0 +192.0 13.0 +193.0 7.0 +196.0 3.0 +198.0 3.0 +200.0 6.0 +201.0 31.0 +202.0 9.0 +203.0 22.0 +204.0 147.0 +205.0 1000.0 +206.0 202.0 +207.0 105.0 +208.0 14.0 +209.0 4.0 +210.0 8.0 +214.0 7.0 +215.0 14.0 +216.0 45.0 +217.0 378.0 +218.0 82.0 +219.0 35.0 +220.0 6.0 +221.0 27.0 +222.0 7.0 +223.0 5.0 +227.0 2.0 +228.0 8.0 +229.0 144.0 +230.0 41.0 +231.0 56.0 +232.0 20.0 +233.0 25.0 +234.0 22.0 +235.0 7.0 +236.0 3.0 +237.0 2.0 +238.0 2.0 +239.0 2.0 +240.0 5.0 +241.0 4.0 +242.0 5.0 +243.0 9.0 +244.0 10.0 +245.0 7.0 +246.0 15.0 +247.0 8.0 +248.0 5.0 +249.0 2.0 +252.0 2.0 +253.0 2.0 +254.0 3.0 +255.0 2.0 +256.0 6.0 +257.0 3.0 +258.0 2.0 +259.0 5.0 +260.0 4.0 +261.0 3.0 +262.0 19.0 +263.0 6.0 +264.0 3.0 +265.0 3.0 +268.0 3.0 +269.0 7.0 +270.0 3.0 +274.0 14.0 +275.0 6.0 +276.0 3.0 +277.0 20.0 +278.0 9.0 +279.0 6.0 +291.0 29.0 +292.0 10.0 +293.0 4.0 +300.0 5.0 +302.0 2.0 +305.0 23.0 +306.0 10.0 +307.0 16.0 +308.0 4.0 +318.0 23.0 +319.0 765.0 +320.0 239.0 +321.0 117.0 +322.0 25.0 +323.0 6.0 +330.0 3.0 +331.0 3.0 +332.0 2.0 +343.0 7.0 +344.0 7.0 +345.0 5.0 +346.0 2.0 +374.0 6.0 +376.0 8.0 + +RETENTIONINDEX: 1876.07 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-DPYQTVNSSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000043_A188001-101-xxx_NA_1876,07_PRED_VAR5_ALK_Galactose (1MEOX) (5TMS) MP +NUM PEAKS: 124 +76.0 16.0 +82.0 19.0 +83.0 55.0 +84.0 13.0 +86.0 25.0 +87.0 26.0 +88.0 21.0 +89.0 226.0 +90.0 18.0 +91.0 12.0 +97.0 14.0 +99.0 19.0 +100.0 46.0 +101.0 69.0 +102.0 44.0 +103.0 550.0 +104.0 48.0 +105.0 106.0 +106.0 11.0 +107.0 6.0 +112.0 8.0 +113.0 17.0 +114.0 44.0 +115.0 33.0 +117.0 399.0 +118.0 36.0 +119.0 33.0 +126.0 8.0 +127.0 16.0 +128.0 17.0 +129.0 406.0 +130.0 76.0 +131.0 111.0 +132.0 21.0 +133.0 259.0 +134.0 35.0 +135.0 23.0 +141.0 8.0 +142.0 21.0 +143.0 56.0 +144.0 9.0 +145.0 26.0 +150.0 16.0 +151.0 7.0 +157.0 314.0 +158.0 54.0 +160.0 555.0 +161.0 91.0 +162.0 29.0 +163.0 44.0 +164.0 7.0 +168.0 7.0 +169.0 13.0 +170.0 7.0 +172.0 14.0 +173.0 20.0 +174.0 9.0 +175.0 22.0 +177.0 31.0 +186.0 15.0 +189.0 132.0 +190.0 39.0 +191.0 76.0 +192.0 57.0 +193.0 13.0 +201.0 30.0 +202.0 10.0 +203.0 19.0 +204.0 155.0 +205.0 966.0 +206.0 202.0 +207.0 98.0 +208.0 13.0 +210.0 12.0 +215.0 13.0 +216.0 41.0 +217.0 600.0 +218.0 136.0 +219.0 60.0 +221.0 29.0 +229.0 128.0 +230.0 37.0 +231.0 57.0 +232.0 21.0 +233.0 22.0 +234.0 26.0 +235.0 8.0 +236.0 9.0 +243.0 12.0 +244.0 17.0 +246.0 15.0 +247.0 16.0 +248.0 5.0 +256.0 8.0 +262.0 27.0 +263.0 7.0 +269.0 14.0 +274.0 22.0 +277.0 37.0 +278.0 15.0 +279.0 8.0 +291.0 45.0 +292.0 15.0 +293.0 8.0 +300.0 16.0 +305.0 40.0 +306.0 19.0 +307.0 54.0 +308.0 17.0 +309.0 8.0 +318.0 31.0 +319.0 1000.0 +320.0 329.0 +321.0 164.0 +322.0 32.0 +323.0 9.0 +331.0 11.0 +343.0 13.0 +344.0 9.0 +364.0 14.0 +365.0 11.0 +374.0 14.0 +376.0 13.0 +466.0 11.0 + +RETENTIONINDEX: 1868.46 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-QTVWNMPRSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000633_A188002-101-xxx_NA_1868,46_TRUE_VAR5_ALK_Mannose (1MEOX) (5TMS) MP +NUM PEAKS: 174 +70.0 29.0 +71.0 23.0 +72.0 102.0 +76.0 51.0 +77.0 41.0 +81.0 11.0 +82.0 34.0 +83.0 72.0 +84.0 22.0 +85.0 28.0 +86.0 39.0 +87.0 83.0 +88.0 36.0 +89.0 349.0 +90.0 32.0 +91.0 20.0 +97.0 18.0 +98.0 10.0 +99.0 33.0 +100.0 88.0 +101.0 121.0 +102.0 62.0 +103.0 751.0 +104.0 93.0 +105.0 172.0 +106.0 20.0 +107.0 7.0 +110.0 6.0 +111.0 15.0 +112.0 13.0 +113.0 27.0 +114.0 72.0 +115.0 55.0 +116.0 50.0 +117.0 594.0 +118.0 62.0 +119.0 60.0 +120.0 7.0 +121.0 15.0 +126.0 12.0 +127.0 21.0 +128.0 23.0 +129.0 645.0 +130.0 121.0 +131.0 173.0 +132.0 34.0 +133.0 368.0 +134.0 50.0 +135.0 34.0 +140.0 5.0 +141.0 11.0 +142.0 27.0 +143.0 98.0 +144.0 15.0 +145.0 39.0 +146.0 11.0 +150.0 24.0 +151.0 11.0 +152.0 5.0 +154.0 7.0 +155.0 9.0 +156.0 8.0 +157.0 457.0 +158.0 83.0 +159.0 40.0 +160.0 863.0 +161.0 148.0 +162.0 44.0 +163.0 62.0 +164.0 9.0 +165.0 5.0 +168.0 9.0 +169.0 18.0 +170.0 8.0 +171.0 16.0 +172.0 16.0 +173.0 43.0 +174.0 23.0 +175.0 29.0 +176.0 6.0 +177.0 24.0 +178.0 7.0 +179.0 4.0 +182.0 6.0 +185.0 7.0 +186.0 18.0 +187.0 24.0 +188.0 30.0 +189.0 161.0 +190.0 48.0 +191.0 80.0 +192.0 13.0 +193.0 8.0 +196.0 6.0 +198.0 3.0 +200.0 8.0 +201.0 41.0 +202.0 11.0 +203.0 22.0 +204.0 125.0 +205.0 1000.0 +206.0 202.0 +207.0 106.0 +208.0 15.0 +209.0 4.0 +210.0 14.0 +214.0 11.0 +215.0 16.0 +216.0 42.0 +217.0 495.0 +218.0 107.0 +219.0 55.0 +220.0 31.0 +221.0 38.0 +222.0 11.0 +223.0 18.0 +228.0 8.0 +229.0 140.0 +230.0 44.0 +231.0 57.0 +232.0 18.0 +233.0 31.0 +234.0 23.0 +235.0 9.0 +240.0 6.0 +242.0 5.0 +243.0 22.0 +244.0 18.0 +245.0 12.0 +246.0 14.0 +247.0 17.0 +248.0 8.0 +256.0 7.0 +257.0 5.0 +259.0 9.0 +260.0 6.0 +261.0 9.0 +262.0 17.0 +263.0 5.0 +265.0 6.0 +268.0 7.0 +269.0 13.0 +270.0 6.0 +271.0 5.0 +274.0 25.0 +275.0 7.0 +277.0 28.0 +278.0 12.0 +279.0 5.0 +291.0 49.0 +292.0 14.0 +293.0 7.0 +300.0 9.0 +302.0 5.0 +305.0 27.0 +306.0 12.0 +307.0 27.0 +308.0 8.0 +318.0 12.0 +319.0 869.0 +320.0 250.0 +321.0 125.0 +322.0 28.0 +323.0 6.0 +330.0 3.0 +331.0 44.0 +332.0 17.0 +333.0 11.0 +343.0 6.0 +344.0 5.0 +345.0 8.0 +364.0 16.0 +365.0 9.0 +376.0 7.0 + +RETENTIONINDEX: 1863.13 +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000606_A188004-101-xxx_NA_1863,13_TRUE_VAR5_ALK_Fructose (1MEOX) (5TMS) BP +NUM PEAKS: 141 +70.0 8.0 +76.0 6.0 +82.0 13.0 +84.0 54.0 +85.0 11.0 +86.0 6.0 +87.0 12.0 +88.0 10.0 +89.0 142.0 +90.0 12.0 +91.0 5.0 +99.0 6.0 +100.0 23.0 +101.0 30.0 +102.0 11.0 +103.0 1000.0 +104.0 99.0 +105.0 58.0 +106.0 4.0 +113.0 14.0 +114.0 47.0 +115.0 17.0 +116.0 13.0 +117.0 125.0 +118.0 15.0 +119.0 21.0 +126.0 6.0 +127.0 4.0 +128.0 8.0 +129.0 91.0 +130.0 18.0 +131.0 49.0 +132.0 8.0 +133.0 129.0 +134.0 17.0 +135.0 10.0 +140.0 3.0 +141.0 3.0 +142.0 15.0 +143.0 18.0 +144.0 5.0 +145.0 12.0 +150.0 6.0 +151.0 3.0 +152.0 3.0 +156.0 7.0 +157.0 17.0 +158.0 6.0 +159.0 5.0 +161.0 6.0 +163.0 20.0 +164.0 3.0 +168.0 5.0 +170.0 7.0 +172.0 27.0 +173.0 45.0 +174.0 13.0 +175.0 18.0 +176.0 4.0 +177.0 7.0 +180.0 4.0 +186.0 4.0 +188.0 15.0 +189.0 79.0 +190.0 21.0 +191.0 55.0 +192.0 10.0 +193.0 5.0 +196.0 3.0 +198.0 8.0 +200.0 4.0 +201.0 24.0 +202.0 23.0 +203.0 12.0 +204.0 47.0 +205.0 79.0 +206.0 16.0 +207.0 13.0 +214.0 6.0 +215.0 3.0 +216.0 13.0 +217.0 810.0 +218.0 170.0 +219.0 76.0 +220.0 11.0 +221.0 19.0 +222.0 5.0 +228.0 3.0 +229.0 6.0 +230.0 6.0 +231.0 18.0 +232.0 5.0 +240.0 4.0 +242.0 3.0 +243.0 3.0 +244.0 17.0 +245.0 9.0 +246.0 5.0 +256.0 6.0 +260.0 4.0 +262.0 51.0 +263.0 30.0 +264.0 10.0 +265.0 4.0 +268.0 4.0 +270.0 4.0 +276.0 5.0 +277.0 86.0 +278.0 27.0 +279.0 12.0 +280.0 4.0 +288.0 4.0 +291.0 11.0 +292.0 4.0 +300.0 5.0 +302.0 4.0 +305.0 8.0 +306.0 9.0 +307.0 373.0 +308.0 106.0 +309.0 52.0 +310.0 11.0 +318.0 5.0 +319.0 11.0 +320.0 4.0 +330.0 5.0 +332.0 3.0 +333.0 12.0 +334.0 9.0 +335.0 17.0 +336.0 10.0 +337.0 4.0 +350.0 6.0 +358.0 3.0 +364.0 55.0 +365.0 18.0 +366.0 8.0 +376.0 5.0 +390.0 4.0 +464.0 5.0 +466.0 4.0 + +RETENTIONINDEX: 1874.04 +INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N +FORMULA: C11H21N5Si2 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000095_A188005-101-xxx_NA_1874,04_TRUE_VAR5_ALK_Adenine (2TMS) +NUM PEAKS: 131 +70.0 77.0 +71.0 53.0 +72.0 59.0 +76.0 9.0 +78.0 5.0 +79.0 17.0 +80.0 9.0 +81.0 15.0 +82.0 13.0 +84.0 315.0 +85.0 156.0 +86.0 48.0 +87.0 12.0 +88.0 10.0 +89.0 3.0 +90.0 2.0 +92.0 10.0 +93.0 18.0 +94.0 9.0 +95.0 33.0 +96.0 22.0 +97.0 21.0 +98.0 30.0 +99.0 144.0 +100.0 99.0 +101.0 39.0 +102.0 10.0 +103.0 6.0 +107.0 9.0 +108.0 10.0 +109.0 24.0 +110.0 27.0 +111.0 114.0 +112.0 19.0 +113.0 15.0 +114.0 8.0 +115.0 8.0 +116.0 12.0 +117.0 6.0 +119.0 13.0 +120.0 10.0 +121.0 6.0 +122.0 16.0 +123.0 35.0 +124.0 19.0 +125.0 73.0 +126.0 14.0 +127.0 7.0 +130.0 35.0 +131.0 7.0 +132.0 9.0 +133.0 2.0 +134.0 5.0 +135.0 27.0 +136.0 12.0 +137.0 31.0 +138.0 39.0 +139.0 12.0 +140.0 9.0 +141.0 14.0 +142.0 6.0 +143.0 4.0 +146.0 4.0 +150.0 15.0 +151.0 18.0 +152.0 19.0 +153.0 10.0 +154.0 7.0 +155.0 7.0 +156.0 5.0 +157.0 15.0 +158.0 3.0 +162.0 16.0 +163.0 8.0 +164.0 34.0 +165.0 121.0 +166.0 26.0 +167.0 20.0 +168.0 11.0 +169.0 4.0 +171.0 8.0 +175.0 4.0 +176.0 36.0 +177.0 12.0 +178.0 11.0 +179.0 28.0 +180.0 42.0 +181.0 10.0 +182.0 8.0 +183.0 9.0 +190.0 7.0 +191.0 37.0 +192.0 276.0 +193.0 53.0 +194.0 29.0 +195.0 7.0 +196.0 7.0 +204.0 3.0 +205.0 4.0 +206.0 87.0 +207.0 33.0 +208.0 12.0 +209.0 6.0 +210.0 10.0 +211.0 4.0 +220.0 3.0 +221.0 22.0 +222.0 21.0 +223.0 9.0 +224.0 5.0 +234.0 11.0 +235.0 7.0 +236.0 9.0 +237.0 47.0 +238.0 25.0 +239.0 8.0 +248.0 24.0 +249.0 8.0 +250.0 5.0 +251.0 5.0 +262.0 5.0 +264.0 1000.0 +265.0 270.0 +266.0 115.0 +267.0 19.0 +268.0 3.0 +278.0 51.0 +279.0 284.0 +280.0 92.0 +281.0 34.0 +282.0 6.0 + +RETENTIONINDEX: 1897.0 +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +FORMULA: C19H46N4O3Si5 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000092_A188009-101-xxx_NA_1897_PRED_VAR5_ALK_Allantoin (5TMS) +NUM PEAKS: 96 +70.0 197.0 +71.0 399.0 +72.0 332.0 +77.0 50.0 +78.0 25.0 +79.0 132.0 +80.0 12.0 +83.0 63.0 +84.0 421.0 +85.0 310.0 +86.0 85.0 +87.0 38.0 +89.0 29.0 +95.0 10.0 +97.0 50.0 +98.0 36.0 +99.0 148.0 +100.0 740.0 +101.0 102.0 +102.0 42.0 +103.0 110.0 +113.0 93.0 +114.0 33.0 +115.0 52.0 +116.0 68.0 +117.0 59.0 +127.0 76.0 +129.0 100.0 +130.0 147.0 +131.0 155.0 +132.0 37.0 +133.0 85.0 +141.0 71.0 +142.0 28.0 +143.0 29.0 +144.0 17.0 +145.0 19.0 +146.0 90.0 +155.0 24.0 +156.0 11.0 +157.0 70.0 +158.0 39.0 +171.0 142.0 +172.0 143.0 +173.0 67.0 +174.0 86.0 +186.0 15.0 +187.0 50.0 +188.0 1000.0 +189.0 284.0 +190.0 91.0 +197.0 16.0 +198.0 13.0 +199.0 21.0 +202.0 22.0 +203.0 14.0 +204.0 99.0 +213.0 15.0 +215.0 21.0 +216.0 11.0 +217.0 121.0 +229.0 28.0 +231.0 17.0 +243.0 119.0 +244.0 20.0 +245.0 65.0 +246.0 23.0 +259.0 16.0 +273.0 53.0 +314.0 23.0 +315.0 31.0 +316.0 34.0 +330.0 83.0 +331.0 91.0 +332.0 78.0 +333.0 21.0 +334.0 11.0 +356.0 51.0 +357.0 77.0 +358.0 29.0 +403.0 165.0 +404.0 67.0 +405.0 37.0 +427.0 36.0 +428.0 383.0 +429.0 164.0 +430.0 111.0 +431.0 38.0 +503.0 105.0 +504.0 56.0 +505.0 42.0 +517.0 51.0 +518.0 675.0 +519.0 339.0 +520.0 188.0 +521.0 62.0 + +RETENTIONINDEX: 1872.62 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-CNKSGKBASA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000634_A188010-101-xxx_NA_1872,62_TRUE_VAR5_ALK_Talose (1MEOX) (5TMS) MP +NUM PEAKS: 183 +76.0 25.0 +85.0 41.0 +86.0 67.0 +87.0 80.0 +88.0 47.0 +89.0 593.0 +90.0 55.0 +91.0 26.0 +92.0 5.0 +93.0 4.0 +94.0 5.0 +95.0 5.0 +96.0 9.0 +97.0 25.0 +98.0 15.0 +99.0 45.0 +100.0 112.0 +101.0 164.0 +102.0 85.0 +103.0 1000.0 +104.0 99.0 +105.0 261.0 +106.0 26.0 +107.0 10.0 +108.0 2.0 +110.0 12.0 +111.0 22.0 +112.0 18.0 +113.0 36.0 +114.0 111.0 +115.0 75.0 +116.0 57.0 +117.0 741.0 +118.0 77.0 +119.0 73.0 +120.0 8.0 +121.0 4.0 +125.0 3.0 +126.0 13.0 +127.0 27.0 +128.0 27.0 +129.0 744.0 +130.0 136.0 +131.0 209.0 +132.0 37.0 +133.0 437.0 +134.0 58.0 +135.0 34.0 +136.0 3.0 +138.0 3.0 +139.0 3.0 +140.0 7.0 +141.0 13.0 +142.0 30.0 +143.0 93.0 +144.0 15.0 +145.0 48.0 +146.0 13.0 +150.0 23.0 +151.0 8.0 +152.0 7.0 +153.0 3.0 +154.0 6.0 +155.0 7.0 +156.0 7.0 +157.0 436.0 +158.0 86.0 +159.0 32.0 +160.0 713.0 +161.0 119.0 +162.0 34.0 +163.0 50.0 +164.0 7.0 +165.0 5.0 +168.0 8.0 +169.0 13.0 +170.0 11.0 +171.0 6.0 +172.0 16.0 +173.0 22.0 +174.0 12.0 +175.0 27.0 +176.0 6.0 +177.0 20.0 +178.0 6.0 +179.0 5.0 +180.0 5.0 +181.0 4.0 +182.0 7.0 +183.0 3.0 +184.0 2.0 +185.0 4.0 +186.0 13.0 +187.0 5.0 +188.0 6.0 +189.0 142.0 +190.0 41.0 +191.0 71.0 +192.0 13.0 +193.0 7.0 +196.0 2.0 +198.0 2.0 +199.0 4.0 +200.0 6.0 +201.0 27.0 +202.0 8.0 +203.0 22.0 +204.0 134.0 +205.0 877.0 +206.0 165.0 +207.0 85.0 +208.0 11.0 +209.0 3.0 +210.0 8.0 +214.0 5.0 +215.0 13.0 +216.0 42.0 +217.0 400.0 +218.0 86.0 +219.0 36.0 +220.0 6.0 +221.0 24.0 +222.0 6.0 +223.0 2.0 +228.0 9.0 +229.0 96.0 +230.0 28.0 +231.0 45.0 +232.0 17.0 +233.0 21.0 +234.0 12.0 +235.0 3.0 +240.0 4.0 +241.0 5.0 +242.0 5.0 +243.0 9.0 +244.0 9.0 +245.0 7.0 +246.0 15.0 +247.0 18.0 +248.0 4.0 +254.0 2.0 +256.0 7.0 +257.0 1.0 +259.0 6.0 +260.0 6.0 +262.0 20.0 +263.0 6.0 +265.0 4.0 +268.0 1.0 +269.0 6.0 +270.0 6.0 +272.0 2.0 +274.0 22.0 +275.0 6.0 +276.0 5.0 +277.0 27.0 +278.0 12.0 +291.0 36.0 +292.0 11.0 +293.0 5.0 +300.0 4.0 +304.0 4.0 +305.0 32.0 +306.0 12.0 +307.0 31.0 +308.0 6.0 +309.0 2.0 +318.0 19.0 +319.0 705.0 +320.0 215.0 +321.0 106.0 +322.0 18.0 +323.0 5.0 +330.0 1.0 +331.0 3.0 +332.0 2.0 +333.0 5.0 +343.0 6.0 +344.0 6.0 +345.0 5.0 +364.0 5.0 +376.0 6.0 + +RETENTIONINDEX: 1871.46 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-ZXXMMSQZSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000635_A188011-101-xxx_NA_1871,46_TRUE_VAR5_ALK_Idose (1MEOX) (5TMS) MP +NUM PEAKS: 204 +85.0 17.0 +86.0 32.0 +87.0 29.0 +88.0 24.0 +89.0 313.0 +90.0 29.0 +91.0 14.0 +92.0 3.0 +95.0 2.0 +97.0 12.0 +98.0 8.0 +99.0 24.0 +100.0 72.0 +101.0 91.0 +102.0 50.0 +103.0 701.0 +104.0 64.0 +105.0 161.0 +106.0 14.0 +107.0 6.0 +110.0 6.0 +111.0 14.0 +112.0 8.0 +113.0 21.0 +114.0 67.0 +115.0 44.0 +116.0 38.0 +117.0 548.0 +118.0 56.0 +119.0 49.0 +120.0 7.0 +121.0 2.0 +124.0 3.0 +125.0 3.0 +126.0 9.0 +127.0 17.0 +128.0 23.0 +129.0 543.0 +130.0 101.0 +131.0 137.0 +132.0 25.0 +133.0 309.0 +134.0 44.0 +135.0 26.0 +136.0 2.0 +138.0 3.0 +139.0 3.0 +140.0 6.0 +141.0 8.0 +142.0 23.0 +143.0 69.0 +144.0 13.0 +145.0 36.0 +146.0 12.0 +150.0 15.0 +151.0 7.0 +152.0 4.0 +153.0 2.0 +154.0 4.0 +155.0 6.0 +156.0 7.0 +157.0 355.0 +158.0 69.0 +159.0 30.0 +160.0 782.0 +161.0 125.0 +162.0 35.0 +163.0 49.0 +164.0 8.0 +165.0 5.0 +166.0 2.0 +168.0 6.0 +169.0 12.0 +170.0 7.0 +171.0 4.0 +172.0 18.0 +173.0 21.0 +174.0 10.0 +175.0 25.0 +176.0 6.0 +177.0 22.0 +178.0 5.0 +179.0 5.0 +180.0 5.0 +181.0 5.0 +182.0 3.0 +185.0 5.0 +186.0 12.0 +187.0 7.0 +188.0 5.0 +189.0 137.0 +190.0 44.0 +191.0 65.0 +192.0 13.0 +193.0 7.0 +194.0 1.0 +196.0 4.0 +200.0 7.0 +201.0 26.0 +202.0 9.0 +203.0 19.0 +204.0 145.0 +205.0 1000.0 +206.0 200.0 +207.0 107.0 +208.0 16.0 +209.0 4.0 +210.0 12.0 +214.0 7.0 +215.0 14.0 +216.0 43.0 +217.0 475.0 +218.0 103.0 +219.0 48.0 +220.0 10.0 +221.0 28.0 +222.0 8.0 +223.0 5.0 +228.0 10.0 +229.0 131.0 +230.0 42.0 +231.0 57.0 +232.0 21.0 +233.0 25.0 +234.0 25.0 +235.0 7.0 +236.0 4.0 +237.0 3.0 +238.0 2.0 +240.0 6.0 +241.0 4.0 +242.0 8.0 +243.0 12.0 +244.0 17.0 +245.0 10.0 +246.0 24.0 +247.0 14.0 +248.0 7.0 +249.0 3.0 +250.0 2.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 3.0 +255.0 2.0 +256.0 8.0 +257.0 4.0 +258.0 3.0 +259.0 7.0 +260.0 7.0 +261.0 4.0 +262.0 23.0 +263.0 9.0 +264.0 3.0 +265.0 6.0 +266.0 2.0 +268.0 7.0 +269.0 9.0 +270.0 7.0 +271.0 3.0 +272.0 3.0 +274.0 20.0 +275.0 6.0 +276.0 5.0 +277.0 28.0 +278.0 13.0 +279.0 6.0 +291.0 35.0 +292.0 10.0 +293.0 4.0 +300.0 5.0 +302.0 4.0 +304.0 3.0 +305.0 22.0 +306.0 10.0 +307.0 21.0 +308.0 6.0 +309.0 3.0 +317.0 2.0 +318.0 18.0 +319.0 635.0 +320.0 213.0 +321.0 106.0 +322.0 24.0 +323.0 6.0 +330.0 3.0 +331.0 2.0 +332.0 3.0 +333.0 4.0 +336.0 4.0 +342.0 3.0 +343.0 10.0 +344.0 8.0 +345.0 5.0 +346.0 3.0 +358.0 4.0 +364.0 13.0 +365.0 7.0 +366.0 2.0 +374.0 8.0 +375.0 3.0 +376.0 8.0 +464.0 3.0 +466.0 3.0 + +RETENTIONINDEX: 1868.11 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000636_A188012-101-xxx_NA_1868,11_TRUE_VAR5_ALK_Gulose (1MEOX) (5TMS) MP +NUM PEAKS: 203 +76.0 24.0 +85.0 30.0 +86.0 40.0 +87.0 180.0 +88.0 40.0 +89.0 402.0 +90.0 38.0 +91.0 20.0 +92.0 3.0 +96.0 6.0 +97.0 24.0 +98.0 15.0 +99.0 28.0 +100.0 81.0 +101.0 105.0 +102.0 60.0 +103.0 781.0 +104.0 82.0 +105.0 183.0 +106.0 22.0 +107.0 9.0 +108.0 2.0 +110.0 8.0 +111.0 15.0 +112.0 14.0 +113.0 25.0 +114.0 80.0 +115.0 51.0 +116.0 40.0 +117.0 602.0 +118.0 65.0 +119.0 58.0 +120.0 6.0 +121.0 3.0 +123.0 1.0 +124.0 2.0 +125.0 4.0 +126.0 12.0 +127.0 21.0 +128.0 25.0 +129.0 587.0 +130.0 116.0 +131.0 170.0 +132.0 30.0 +133.0 376.0 +134.0 54.0 +135.0 32.0 +136.0 4.0 +137.0 2.0 +138.0 4.0 +139.0 3.0 +140.0 6.0 +141.0 10.0 +142.0 25.0 +143.0 91.0 +144.0 13.0 +145.0 39.0 +146.0 11.0 +150.0 20.0 +151.0 9.0 +152.0 6.0 +153.0 3.0 +154.0 5.0 +155.0 7.0 +156.0 8.0 +157.0 404.0 +158.0 79.0 +159.0 33.0 +160.0 802.0 +161.0 152.0 +162.0 45.0 +163.0 54.0 +164.0 9.0 +165.0 5.0 +166.0 2.0 +167.0 2.0 +168.0 9.0 +169.0 15.0 +170.0 9.0 +171.0 6.0 +172.0 19.0 +173.0 22.0 +174.0 13.0 +175.0 27.0 +176.0 8.0 +177.0 21.0 +178.0 6.0 +179.0 5.0 +180.0 5.0 +181.0 5.0 +182.0 6.0 +183.0 3.0 +184.0 4.0 +185.0 7.0 +186.0 18.0 +187.0 9.0 +188.0 6.0 +189.0 136.0 +190.0 41.0 +191.0 76.0 +192.0 14.0 +193.0 8.0 +196.0 4.0 +198.0 3.0 +200.0 5.0 +201.0 28.0 +202.0 9.0 +203.0 20.0 +204.0 127.0 +205.0 1000.0 +206.0 208.0 +207.0 110.0 +208.0 17.0 +209.0 5.0 +210.0 19.0 +211.0 2.0 +214.0 6.0 +215.0 15.0 +216.0 46.0 +217.0 434.0 +218.0 97.0 +219.0 45.0 +220.0 8.0 +221.0 29.0 +222.0 8.0 +223.0 5.0 +228.0 12.0 +229.0 123.0 +230.0 38.0 +231.0 54.0 +232.0 21.0 +233.0 23.0 +234.0 21.0 +235.0 7.0 +236.0 4.0 +237.0 2.0 +238.0 2.0 +240.0 6.0 +241.0 5.0 +242.0 5.0 +243.0 12.0 +244.0 15.0 +245.0 8.0 +246.0 15.0 +247.0 14.0 +248.0 5.0 +249.0 3.0 +250.0 3.0 +253.0 2.0 +254.0 4.0 +255.0 3.0 +256.0 8.0 +257.0 3.0 +258.0 2.0 +259.0 7.0 +260.0 7.0 +261.0 4.0 +262.0 22.0 +263.0 7.0 +264.0 3.0 +265.0 5.0 +268.0 5.0 +269.0 12.0 +270.0 7.0 +271.0 4.0 +272.0 2.0 +274.0 27.0 +275.0 7.0 +276.0 5.0 +277.0 26.0 +278.0 12.0 +279.0 5.0 +291.0 33.0 +292.0 11.0 +293.0 5.0 +300.0 9.0 +304.0 2.0 +305.0 23.0 +306.0 11.0 +307.0 23.0 +308.0 6.0 +309.0 4.0 +317.0 2.0 +318.0 20.0 +319.0 660.0 +320.0 216.0 +321.0 109.0 +322.0 24.0 +323.0 6.0 +330.0 4.0 +331.0 3.0 +332.0 2.0 +333.0 6.0 +334.0 3.0 +343.0 6.0 +344.0 5.0 +345.0 4.0 +346.0 2.0 +364.0 12.0 +365.0 7.0 +374.0 5.0 +376.0 7.0 +466.0 7.0 + +RETENTIONINDEX: 1887.93 +INCHI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +INCHIKEY: DTERQYGMUDWYAZ-ZETCQYMHSA-N +FORMULA: C17H40N2O3Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001019_A188028-101-xxx_NA_1887,93_TRUE_VAR5_ALK_Lysine, N-epsilon-acetyl- (3TMS) +NUM PEAKS: 304 +70.0 21.0 +71.0 5.0 +72.0 21.0 +76.0 9.0 +77.0 10.0 +78.0 2.0 +79.0 3.0 +80.0 3.0 +81.0 2.0 +82.0 21.0 +83.0 5.0 +84.0 106.0 +85.0 11.0 +86.0 12.0 +87.0 4.0 +88.0 3.0 +89.0 2.0 +90.0 1.0 +91.0 1.0 +92.0 1.0 +93.0 1.0 +94.0 5.0 +95.0 2.0 +96.0 7.0 +97.0 4.0 +98.0 1000.0 +99.0 78.0 +100.0 70.0 +101.0 13.0 +102.0 37.0 +103.0 11.0 +104.0 5.0 +105.0 2.0 +106.0 1.0 +107.0 1.0 +108.0 2.0 +109.0 1.0 +110.0 2.0 +111.0 1.0 +112.0 6.0 +113.0 3.0 +114.0 9.0 +115.0 16.0 +116.0 18.0 +117.0 15.0 +118.0 3.0 +119.0 3.0 +120.0 1.0 +121.0 1.0 +122.0 0.0 +123.0 1.0 +124.0 1.0 +125.0 8.0 +126.0 58.0 +127.0 6.0 +128.0 23.0 +129.0 14.0 +130.0 26.0 +131.0 14.0 +132.0 13.0 +133.0 18.0 +134.0 4.0 +135.0 4.0 +136.0 3.0 +137.0 1.0 +138.0 1.0 +139.0 1.0 +140.0 5.0 +141.0 2.0 +142.0 10.0 +143.0 5.0 +144.0 14.0 +145.0 51.0 +146.0 10.0 +150.0 2.0 +151.0 1.0 +152.0 1.0 +153.0 1.0 +154.0 10.0 +155.0 6.0 +156.0 58.0 +157.0 10.0 +158.0 36.0 +159.0 11.0 +160.0 3.0 +161.0 1.0 +162.0 0.0 +163.0 2.0 +164.0 1.0 +165.0 0.0 +166.0 2.0 +167.0 1.0 +168.0 18.0 +169.0 6.0 +170.0 6.0 +171.0 2.0 +172.0 15.0 +173.0 22.0 +174.0 7.0 +175.0 2.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 3.0 +183.0 1.0 +184.0 10.0 +185.0 3.0 +186.0 12.0 +187.0 4.0 +188.0 2.0 +189.0 1.0 +190.0 38.0 +191.0 8.0 +192.0 4.0 +193.0 1.0 +194.0 0.0 +195.0 1.0 +196.0 5.0 +197.0 52.0 +198.0 21.0 +199.0 8.0 +200.0 4.0 +201.0 1.0 +202.0 3.0 +203.0 2.0 +204.0 7.0 +205.0 2.0 +206.0 1.0 +207.0 1.0 +208.0 1.0 +209.0 3.0 +210.0 2.0 +211.0 1.0 +212.0 0.0 +213.0 1.0 +214.0 1.0 +215.0 5.0 +216.0 3.0 +217.0 1.0 +218.0 19.0 +219.0 4.0 +220.0 2.0 +221.0 1.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 2.0 +226.0 1.0 +227.0 1.0 +228.0 1.0 +229.0 0.0 +230.0 3.0 +231.0 1.0 +232.0 1.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 3.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 1.0 +245.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 7.0 +257.0 2.0 +258.0 6.0 +259.0 1.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 1.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 1.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 1.0 +283.0 0.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 24.0 +288.0 7.0 +289.0 3.0 +290.0 1.0 +291.0 0.0 +292.0 1.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 1.0 +298.0 1.0 +299.0 11.0 +300.0 3.0 +301.0 1.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +313.0 0.0 +314.0 1.0 +315.0 1.0 +316.0 1.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +326.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +345.0 0.0 +346.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +359.0 1.0 +360.0 0.0 +361.0 1.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +371.0 0.0 +372.0 0.0 +373.0 0.0 +377.0 0.0 +379.0 0.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +388.0 0.0 +389.0 10.0 +390.0 4.0 +391.0 2.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +402.0 0.0 +403.0 0.0 +404.0 16.0 +405.0 6.0 +406.0 3.0 +407.0 1.0 +408.0 0.0 +409.0 0.0 +413.0 0.0 +430.0 0.0 +452.0 0.0 +468.0 0.0 + +RETENTIONINDEX: 1885.22 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-QTVWNMPRSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000633_A189001-101-xxx_NA_1885,22_TRUE_VAR5_ALK_Mannose (1MEOX) (5TMS) BP +NUM PEAKS: 168 +70.0 19.0 +71.0 19.0 +72.0 108.0 +76.0 25.0 +77.0 24.0 +82.0 13.0 +83.0 65.0 +84.0 17.0 +85.0 23.0 +86.0 16.0 +87.0 37.0 +88.0 24.0 +89.0 426.0 +90.0 36.0 +91.0 18.0 +96.0 19.0 +97.0 23.0 +98.0 9.0 +99.0 21.0 +100.0 91.0 +101.0 97.0 +102.0 48.0 +103.0 990.0 +104.0 99.0 +105.0 109.0 +106.0 13.0 +111.0 12.0 +112.0 6.0 +113.0 20.0 +114.0 27.0 +115.0 35.0 +116.0 36.0 +117.0 484.0 +118.0 47.0 +119.0 60.0 +120.0 6.0 +121.0 4.0 +126.0 10.0 +127.0 17.0 +128.0 11.0 +129.0 546.0 +130.0 90.0 +131.0 153.0 +132.0 25.0 +133.0 428.0 +134.0 54.0 +135.0 29.0 +136.0 4.0 +141.0 9.0 +142.0 12.0 +143.0 62.0 +144.0 8.0 +145.0 18.0 +146.0 7.0 +150.0 15.0 +151.0 6.0 +154.0 8.0 +155.0 5.0 +156.0 5.0 +157.0 376.0 +158.0 56.0 +159.0 33.0 +160.0 761.0 +161.0 145.0 +162.0 34.0 +163.0 51.0 +164.0 7.0 +165.0 4.0 +168.0 4.0 +169.0 24.0 +170.0 5.0 +171.0 4.0 +172.0 16.0 +173.0 20.0 +174.0 8.0 +175.0 25.0 +176.0 4.0 +177.0 33.0 +178.0 8.0 +179.0 3.0 +180.0 4.0 +182.0 7.0 +185.0 4.0 +186.0 13.0 +187.0 10.0 +188.0 10.0 +189.0 123.0 +190.0 35.0 +191.0 61.0 +192.0 11.0 +193.0 7.0 +196.0 5.0 +200.0 8.0 +201.0 36.0 +202.0 10.0 +203.0 25.0 +204.0 117.0 +205.0 1000.0 +206.0 201.0 +207.0 102.0 +208.0 12.0 +209.0 4.0 +210.0 7.0 +214.0 25.0 +215.0 10.0 +216.0 11.0 +217.0 418.0 +218.0 87.0 +219.0 39.0 +220.0 12.0 +221.0 31.0 +222.0 8.0 +223.0 4.0 +228.0 4.0 +229.0 133.0 +230.0 38.0 +231.0 36.0 +232.0 9.0 +233.0 68.0 +234.0 22.0 +235.0 27.0 +236.0 5.0 +237.0 3.0 +240.0 3.0 +242.0 9.0 +243.0 13.0 +244.0 11.0 +245.0 13.0 +246.0 12.0 +247.0 8.0 +248.0 4.0 +259.0 6.0 +260.0 4.0 +262.0 5.0 +265.0 3.0 +268.0 16.0 +269.0 7.0 +270.0 4.0 +273.0 9.0 +274.0 12.0 +275.0 5.0 +277.0 33.0 +278.0 10.0 +279.0 6.0 +291.0 35.0 +292.0 10.0 +293.0 5.0 +300.0 7.0 +305.0 20.0 +306.0 9.0 +307.0 24.0 +308.0 8.0 +309.0 5.0 +318.0 12.0 +319.0 770.0 +320.0 233.0 +321.0 112.0 +322.0 23.0 +331.0 4.0 +333.0 3.0 +337.0 11.0 +338.0 4.0 +339.0 2.0 +342.0 3.0 +347.0 3.0 +358.0 3.0 +374.0 4.0 +376.0 5.0 + +RETENTIONINDEX: 1880.5 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000040_A189002-101-xxx_NA_1880,5_TRUE_VAR5_ALK_Glucose (1MEOX) (5TMS) MP +NUM PEAKS: 157 +70.0 18.0 +71.0 29.0 +72.0 74.0 +76.0 16.0 +82.0 25.0 +83.0 55.0 +84.0 16.0 +85.0 25.0 +86.0 28.0 +87.0 23.0 +88.0 21.0 +89.0 239.0 +90.0 22.0 +91.0 13.0 +97.0 16.0 +98.0 7.0 +99.0 21.0 +100.0 62.0 +101.0 71.0 +102.0 43.0 +103.0 584.0 +104.0 57.0 +105.0 128.0 +106.0 14.0 +107.0 6.0 +111.0 9.0 +112.0 9.0 +113.0 20.0 +114.0 59.0 +115.0 35.0 +116.0 32.0 +117.0 434.0 +118.0 48.0 +119.0 41.0 +126.0 8.0 +127.0 17.0 +128.0 28.0 +129.0 469.0 +130.0 91.0 +131.0 119.0 +132.0 22.0 +133.0 288.0 +134.0 43.0 +135.0 24.0 +140.0 7.0 +141.0 9.0 +142.0 25.0 +143.0 64.0 +144.0 13.0 +145.0 37.0 +146.0 9.0 +150.0 18.0 +151.0 11.0 +155.0 11.0 +156.0 10.0 +157.0 364.0 +158.0 71.0 +159.0 33.0 +160.0 851.0 +161.0 143.0 +162.0 43.0 +163.0 46.0 +164.0 8.0 +168.0 8.0 +169.0 14.0 +170.0 8.0 +172.0 17.0 +173.0 22.0 +174.0 14.0 +175.0 25.0 +176.0 7.0 +177.0 25.0 +178.0 7.0 +186.0 16.0 +187.0 8.0 +189.0 143.0 +190.0 43.0 +191.0 93.0 +192.0 17.0 +193.0 10.0 +196.0 6.0 +198.0 6.0 +200.0 8.0 +201.0 35.0 +202.0 11.0 +203.0 22.0 +204.0 189.0 +205.0 1000.0 +206.0 200.0 +207.0 102.0 +208.0 15.0 +210.0 16.0 +214.0 7.0 +215.0 15.0 +216.0 48.0 +217.0 536.0 +218.0 109.0 +219.0 49.0 +220.0 9.0 +221.0 36.0 +222.0 9.0 +228.0 8.0 +229.0 150.0 +230.0 42.0 +231.0 66.0 +232.0 24.0 +233.0 34.0 +234.0 24.0 +235.0 9.0 +240.0 7.0 +241.0 6.0 +242.0 8.0 +243.0 12.0 +244.0 19.0 +245.0 10.0 +246.0 18.0 +247.0 10.0 +248.0 6.0 +256.0 9.0 +259.0 6.0 +260.0 7.0 +262.0 30.0 +263.0 9.0 +265.0 8.0 +268.0 7.0 +269.0 14.0 +270.0 7.0 +274.0 30.0 +275.0 10.0 +276.0 7.0 +277.0 36.0 +278.0 13.0 +279.0 8.0 +291.0 51.0 +292.0 16.0 +293.0 11.0 +300.0 12.0 +302.0 5.0 +305.0 30.0 +306.0 13.0 +307.0 31.0 +308.0 12.0 +318.0 18.0 +319.0 895.0 +320.0 280.0 +321.0 139.0 +322.0 31.0 +323.0 8.0 +331.0 7.0 +332.0 6.0 +333.0 5.0 +343.0 11.0 +344.0 7.0 +364.0 23.0 +365.0 12.0 +374.0 10.0 +376.0 9.0 + +RETENTIONINDEX: 1874.95 +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 +INCHIKEY: SXZYCXMUPBBULW-AIHAYLRMSA-N +FORMULA: C18H42O6Si4 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000639_A189003-101-xxx_NA_1874,95_TRUE_VAR5_ALK_Galactonic acid-1,4-lactone (4TMS) +NUM PEAKS: 171 +70.0 17.0 +71.0 19.0 +72.0 75.0 +76.0 38.0 +77.0 51.0 +78.0 5.0 +79.0 12.0 +81.0 117.0 +82.0 9.0 +83.0 16.0 +84.0 6.0 +85.0 24.0 +86.0 7.0 +87.0 33.0 +88.0 15.0 +89.0 66.0 +90.0 8.0 +91.0 7.0 +95.0 9.0 +96.0 4.0 +97.0 62.0 +98.0 8.0 +99.0 31.0 +100.0 7.0 +101.0 85.0 +102.0 48.0 +103.0 589.0 +104.0 56.0 +105.0 36.0 +106.0 4.0 +107.0 4.0 +111.0 32.0 +112.0 4.0 +113.0 21.0 +114.0 5.0 +115.0 39.0 +116.0 34.0 +117.0 212.0 +118.0 24.0 +119.0 44.0 +120.0 5.0 +121.0 4.0 +125.0 8.0 +127.0 19.0 +128.0 5.0 +129.0 273.0 +130.0 51.0 +131.0 108.0 +132.0 21.0 +133.0 297.0 +134.0 44.0 +135.0 33.0 +136.0 4.0 +141.0 9.0 +142.0 13.0 +143.0 102.0 +144.0 14.0 +145.0 20.0 +146.0 4.0 +150.0 15.0 +151.0 10.0 +152.0 3.0 +153.0 15.0 +154.0 4.0 +155.0 39.0 +156.0 11.0 +157.0 34.0 +158.0 5.0 +159.0 9.0 +161.0 10.0 +163.0 10.0 +169.0 51.0 +170.0 9.0 +171.0 30.0 +172.0 4.0 +173.0 11.0 +175.0 19.0 +176.0 4.0 +177.0 21.0 +178.0 4.0 +184.0 4.0 +185.0 4.0 +187.0 4.0 +189.0 265.0 +190.0 53.0 +191.0 91.0 +192.0 16.0 +193.0 28.0 +194.0 4.0 +197.0 19.0 +199.0 5.0 +201.0 9.0 +202.0 4.0 +203.0 26.0 +204.0 137.0 +205.0 168.0 +206.0 39.0 +207.0 25.0 +208.0 4.0 +215.0 22.0 +216.0 10.0 +217.0 1000.0 +218.0 211.0 +219.0 184.0 +220.0 43.0 +221.0 33.0 +222.0 8.0 +223.0 4.0 +227.0 26.0 +228.0 6.0 +229.0 19.0 +230.0 43.0 +231.0 26.0 +232.0 9.0 +233.0 10.0 +241.0 6.0 +242.0 3.0 +243.0 95.0 +244.0 56.0 +245.0 74.0 +246.0 25.0 +247.0 11.0 +248.0 3.0 +257.0 5.0 +258.0 5.0 +259.0 21.0 +260.0 5.0 +261.0 7.0 +262.0 10.0 +263.0 4.0 +265.0 4.0 +271.0 52.0 +272.0 12.0 +273.0 9.0 +277.0 8.0 +291.0 13.0 +292.0 23.0 +293.0 9.0 +294.0 4.0 +304.0 7.0 +305.0 106.0 +306.0 37.0 +307.0 25.0 +308.0 7.0 +317.0 12.0 +318.0 14.0 +319.0 14.0 +320.0 5.0 +322.0 6.0 +331.0 11.0 +332.0 10.0 +333.0 88.0 +334.0 87.0 +335.0 66.0 +336.0 24.0 +337.0 8.0 +348.0 31.0 +349.0 11.0 +350.0 5.0 +360.0 4.0 +361.0 58.0 +362.0 20.0 +363.0 12.0 +451.0 14.0 +452.0 7.0 +453.0 4.0 +465.0 6.0 +466.0 46.0 +467.0 23.0 +468.0 12.0 +469.0 4.0 + +RETENTIONINDEX: 1879.57 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000040_A189005-101-xxx_NA_1879,57_PRED_VAR5_ALK_Glucopyranose, D- (5TMS) +NUM PEAKS: 30 +81.0 11.0 +89.0 34.0 +103.0 116.0 +117.0 95.0 +129.0 148.0 +130.0 18.0 +131.0 45.0 +133.0 85.0 +134.0 10.0 +143.0 25.0 +145.0 9.0 +169.0 16.0 +189.0 84.0 +191.0 562.0 +192.0 100.0 +193.0 45.0 +204.0 1000.0 +205.0 242.0 +206.0 105.0 +207.0 25.0 +217.0 252.0 +218.0 64.0 +219.0 29.0 +231.0 35.0 +243.0 21.0 +291.0 24.0 +305.0 29.0 +317.0 13.0 +345.0 11.0 +435.0 13.0 + +RETENTIONINDEX: 1876.44 +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +FORMULA: C16H38N4O3Si4 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000092_A189007-101-xxx_NA_1876,44_PRED_VAR5_ALK_Allantoin (4TMS) +NUM PEAKS: 123 +70.0 115.0 +71.0 46.0 +72.0 294.0 +76.0 110.0 +77.0 222.0 +78.0 146.0 +79.0 596.0 +81.0 46.0 +83.0 21.0 +84.0 62.0 +85.0 46.0 +86.0 87.0 +87.0 27.0 +89.0 28.0 +93.0 41.0 +98.0 20.0 +99.0 163.0 +100.0 852.0 +101.0 134.0 +102.0 65.0 +103.0 23.0 +109.0 31.0 +111.0 9.0 +112.0 11.0 +113.0 28.0 +115.0 70.0 +116.0 153.0 +117.0 96.0 +118.0 16.0 +119.0 6.0 +125.0 17.0 +127.0 33.0 +129.0 86.0 +130.0 218.0 +131.0 165.0 +132.0 140.0 +133.0 107.0 +134.0 13.0 +135.0 29.0 +141.0 22.0 +142.0 23.0 +143.0 41.0 +144.0 17.0 +145.0 25.0 +146.0 251.0 +150.0 15.0 +151.0 13.0 +155.0 28.0 +157.0 98.0 +158.0 55.0 +159.0 34.0 +160.0 89.0 +169.0 21.0 +171.0 196.0 +172.0 87.0 +173.0 174.0 +174.0 101.0 +175.0 24.0 +185.0 15.0 +187.0 442.0 +188.0 513.0 +189.0 270.0 +190.0 77.0 +198.0 12.0 +199.0 20.0 +200.0 45.0 +201.0 192.0 +202.0 49.0 +203.0 50.0 +204.0 68.0 +205.0 136.0 +206.0 57.0 +213.0 10.0 +214.0 20.0 +215.0 26.0 +217.0 99.0 +227.0 47.0 +228.0 19.0 +229.0 21.0 +230.0 10.0 +231.0 24.0 +241.0 13.0 +242.0 61.0 +243.0 271.0 +244.0 48.0 +245.0 84.0 +246.0 23.0 +247.0 42.0 +257.0 21.0 +258.0 60.0 +259.0 24.0 +260.0 14.0 +261.0 130.0 +262.0 25.0 +263.0 17.0 +269.0 12.0 +270.0 19.0 +285.0 12.0 +288.0 49.0 +314.0 10.0 +315.0 20.0 +316.0 103.0 +317.0 39.0 +329.0 19.0 +330.0 64.0 +331.0 1000.0 +332.0 307.0 +333.0 113.0 +334.0 23.0 +356.0 60.0 +357.0 92.0 +358.0 32.0 +359.0 14.0 +430.0 10.0 +431.0 254.0 +432.0 99.0 +433.0 50.0 +434.0 11.0 +445.0 13.0 +446.0 189.0 +447.0 83.0 +448.0 41.0 +449.0 12.0 + +RETENTIONINDEX: 1871.9 +INCHI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 +INCHIKEY: PHOQVHQSTUBQQK-UHFFFAOYSA-N +FORMULA: C18H42O6Si4 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000638_A189008-101-xxx_NA_1871,9_TRUE_VAR5_ALK_Gluconic acid-1,5-lactone (4TMS) +NUM PEAKS: 138 +70.0 26.0 +71.0 34.0 +76.0 73.0 +77.0 67.0 +79.0 38.0 +81.0 173.0 +82.0 24.0 +83.0 55.0 +85.0 30.0 +86.0 8.0 +87.0 34.0 +89.0 128.0 +90.0 12.0 +91.0 7.0 +95.0 15.0 +97.0 46.0 +98.0 6.0 +99.0 32.0 +101.0 95.0 +102.0 120.0 +103.0 428.0 +104.0 48.0 +105.0 29.0 +111.0 18.0 +113.0 31.0 +114.0 5.0 +115.0 44.0 +117.0 244.0 +118.0 25.0 +119.0 42.0 +125.0 6.0 +127.0 16.0 +129.0 1000.0 +130.0 199.0 +131.0 153.0 +133.0 314.0 +134.0 44.0 +135.0 34.0 +141.0 14.0 +143.0 148.0 +144.0 21.0 +145.0 30.0 +150.0 19.0 +151.0 19.0 +153.0 10.0 +155.0 31.0 +157.0 256.0 +158.0 33.0 +159.0 23.0 +161.0 16.0 +163.0 22.0 +164.0 10.0 +169.0 135.0 +170.0 19.0 +171.0 33.0 +172.0 4.0 +173.0 14.0 +175.0 18.0 +176.0 9.0 +177.0 30.0 +185.0 8.0 +187.0 6.0 +189.0 290.0 +190.0 60.0 +191.0 156.0 +192.0 27.0 +193.0 15.0 +197.0 25.0 +199.0 6.0 +201.0 67.0 +202.0 16.0 +203.0 50.0 +204.0 279.0 +205.0 71.0 +206.0 26.0 +207.0 20.0 +208.0 4.0 +215.0 59.0 +217.0 295.0 +218.0 72.0 +219.0 125.0 +220.0 438.0 +221.0 123.0 +222.0 47.0 +223.0 9.0 +227.0 13.0 +229.0 286.0 +230.0 91.0 +231.0 65.0 +232.0 17.0 +233.0 10.0 +241.0 5.0 +243.0 155.0 +244.0 37.0 +245.0 52.0 +246.0 11.0 +247.0 8.0 +257.0 38.0 +258.0 17.0 +259.0 35.0 +260.0 9.0 +261.0 4.0 +265.0 7.0 +271.0 61.0 +272.0 14.0 +273.0 11.0 +287.0 12.0 +289.0 9.0 +291.0 26.0 +292.0 16.0 +293.0 12.0 +305.0 49.0 +306.0 20.0 +307.0 16.0 +317.0 31.0 +318.0 11.0 +319.0 492.0 +320.0 142.0 +321.0 71.0 +322.0 16.0 +323.0 5.0 +331.0 50.0 +332.0 15.0 +333.0 92.0 +334.0 31.0 +335.0 39.0 +336.0 12.0 +337.0 5.0 +359.0 4.0 +361.0 42.0 +362.0 15.0 +363.0 12.0 +376.0 5.0 +377.0 6.0 +451.0 16.0 +452.0 6.0 +466.0 11.0 +467.0 5.0 + +RETENTIONINDEX: 1880.27 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000637_A189009-101-xxx_NA_1880,27_TRUE_VAR5_ALK_Altrose (1MEOX) (5TMS) MP +NUM PEAKS: 207 +76.0 20.0 +85.0 21.0 +86.0 32.0 +87.0 30.0 +88.0 24.0 +89.0 317.0 +90.0 29.0 +91.0 14.0 +94.0 2.0 +95.0 2.0 +96.0 5.0 +97.0 14.0 +98.0 8.0 +99.0 24.0 +100.0 78.0 +101.0 99.0 +102.0 58.0 +103.0 747.0 +104.0 69.0 +105.0 173.0 +106.0 17.0 +107.0 7.0 +110.0 6.0 +111.0 13.0 +112.0 10.0 +113.0 24.0 +114.0 70.0 +115.0 47.0 +116.0 37.0 +117.0 597.0 +118.0 61.0 +119.0 56.0 +120.0 6.0 +121.0 3.0 +124.0 2.0 +125.0 4.0 +126.0 12.0 +127.0 22.0 +128.0 22.0 +129.0 732.0 +130.0 123.0 +131.0 167.0 +132.0 28.0 +133.0 374.0 +134.0 50.0 +135.0 29.0 +136.0 3.0 +138.0 3.0 +139.0 3.0 +140.0 6.0 +141.0 10.0 +142.0 26.0 +143.0 83.0 +144.0 14.0 +145.0 38.0 +146.0 11.0 +150.0 17.0 +151.0 8.0 +152.0 5.0 +153.0 3.0 +154.0 6.0 +155.0 7.0 +156.0 7.0 +157.0 465.0 +158.0 86.0 +159.0 36.0 +160.0 657.0 +161.0 114.0 +162.0 32.0 +163.0 55.0 +164.0 8.0 +165.0 5.0 +166.0 2.0 +168.0 8.0 +169.0 14.0 +170.0 8.0 +171.0 6.0 +172.0 15.0 +173.0 23.0 +174.0 12.0 +175.0 27.0 +176.0 6.0 +177.0 20.0 +178.0 6.0 +179.0 5.0 +180.0 6.0 +181.0 5.0 +182.0 5.0 +183.0 2.0 +184.0 5.0 +185.0 5.0 +186.0 22.0 +187.0 8.0 +188.0 6.0 +189.0 214.0 +190.0 56.0 +191.0 79.0 +192.0 14.0 +193.0 7.0 +194.0 2.0 +196.0 3.0 +198.0 4.0 +200.0 6.0 +201.0 31.0 +202.0 10.0 +203.0 21.0 +204.0 145.0 +205.0 1000.0 +206.0 195.0 +207.0 103.0 +208.0 14.0 +209.0 4.0 +210.0 9.0 +214.0 6.0 +215.0 14.0 +216.0 47.0 +217.0 485.0 +218.0 104.0 +219.0 45.0 +220.0 7.0 +221.0 31.0 +222.0 7.0 +223.0 5.0 +228.0 8.0 +229.0 148.0 +230.0 44.0 +231.0 63.0 +232.0 23.0 +233.0 28.0 +234.0 37.0 +235.0 9.0 +236.0 4.0 +237.0 2.0 +238.0 2.0 +239.0 2.0 +240.0 6.0 +241.0 4.0 +242.0 6.0 +243.0 9.0 +244.0 16.0 +245.0 9.0 +246.0 15.0 +247.0 8.0 +248.0 5.0 +249.0 2.0 +250.0 2.0 +251.0 2.0 +252.0 2.0 +253.0 2.0 +254.0 4.0 +255.0 2.0 +256.0 7.0 +257.0 4.0 +258.0 2.0 +259.0 5.0 +260.0 6.0 +261.0 4.0 +262.0 23.0 +263.0 7.0 +264.0 3.0 +265.0 4.0 +268.0 5.0 +269.0 9.0 +270.0 6.0 +271.0 2.0 +272.0 2.0 +274.0 14.0 +275.0 6.0 +276.0 3.0 +277.0 26.0 +278.0 12.0 +279.0 6.0 +291.0 30.0 +292.0 8.0 +293.0 6.0 +300.0 6.0 +302.0 2.0 +304.0 2.0 +305.0 22.0 +306.0 10.0 +307.0 21.0 +308.0 5.0 +309.0 2.0 +317.0 2.0 +318.0 21.0 +319.0 731.0 +320.0 222.0 +321.0 110.0 +322.0 24.0 +323.0 6.0 +330.0 5.0 +331.0 5.0 +332.0 3.0 +333.0 3.0 +342.0 2.0 +343.0 9.0 +344.0 8.0 +345.0 5.0 +346.0 2.0 +358.0 3.0 +364.0 5.0 +365.0 4.0 +374.0 7.0 +375.0 3.0 +376.0 6.0 +464.0 3.0 +466.0 3.0 + +RETENTIONINDEX: 1861.26 +INCHI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+ +INCHIKEY: CDAISMWEOUEBRE-OQYPVSDDSA-N +FORMULA: C24H60O6Si6 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000616_A189011-101-xxx_NA_1861,26_TRUE_VAR5_ALK_Inositol, allo- (6TMS) +NUM PEAKS: 204 +76.0 12.0 +81.0 41.0 +83.0 26.0 +85.0 17.0 +86.0 4.0 +87.0 20.0 +88.0 7.0 +89.0 25.0 +90.0 1.0 +91.0 2.0 +95.0 3.0 +96.0 1.0 +97.0 5.0 +98.0 2.0 +99.0 17.0 +100.0 5.0 +101.0 44.0 +102.0 18.0 +103.0 444.0 +104.0 43.0 +105.0 29.0 +106.0 2.0 +107.0 2.0 +109.0 11.0 +111.0 19.0 +112.0 3.0 +113.0 20.0 +114.0 5.0 +115.0 22.0 +116.0 27.0 +117.0 67.0 +118.0 9.0 +119.0 26.0 +120.0 4.0 +121.0 2.0 +125.0 5.0 +126.0 3.0 +127.0 20.0 +128.0 7.0 +129.0 506.0 +130.0 60.0 +131.0 150.0 +132.0 21.0 +133.0 357.0 +134.0 51.0 +135.0 32.0 +136.0 4.0 +137.0 2.0 +139.0 7.0 +140.0 2.0 +141.0 12.0 +142.0 9.0 +143.0 125.0 +144.0 20.0 +145.0 15.0 +146.0 6.0 +150.0 16.0 +151.0 12.0 +153.0 9.0 +154.0 2.0 +155.0 12.0 +156.0 9.0 +157.0 42.0 +158.0 6.0 +159.0 12.0 +160.0 41.0 +161.0 31.0 +162.0 6.0 +163.0 16.0 +164.0 2.0 +165.0 2.0 +167.0 4.0 +168.0 2.0 +169.0 9.0 +170.0 2.0 +171.0 6.0 +172.0 2.0 +173.0 8.0 +174.0 4.0 +175.0 20.0 +176.0 5.0 +177.0 40.0 +178.0 8.0 +179.0 6.0 +181.0 8.0 +183.0 3.0 +185.0 6.0 +187.0 6.0 +189.0 78.0 +190.0 44.0 +191.0 602.0 +192.0 109.0 +193.0 54.0 +194.0 7.0 +199.0 4.0 +201.0 8.0 +203.0 23.0 +204.0 215.0 +205.0 142.0 +206.0 35.0 +207.0 41.0 +208.0 7.0 +209.0 5.0 +211.0 2.0 +213.0 3.0 +215.0 19.0 +216.0 7.0 +217.0 1000.0 +218.0 203.0 +219.0 92.0 +220.0 12.0 +221.0 119.0 +222.0 28.0 +223.0 15.0 +224.0 3.0 +225.0 2.0 +227.0 5.0 +228.0 3.0 +229.0 18.0 +230.0 23.0 +231.0 17.0 +232.0 5.0 +233.0 4.0 +234.0 4.0 +235.0 3.0 +237.0 2.0 +239.0 11.0 +240.0 3.0 +241.0 4.0 +242.0 2.0 +243.0 38.0 +244.0 12.0 +245.0 13.0 +246.0 5.0 +247.0 4.0 +249.0 3.0 +251.0 2.0 +253.0 2.0 +255.0 8.0 +256.0 2.0 +257.0 5.0 +259.0 4.0 +261.0 3.0 +262.0 4.0 +263.0 2.0 +265.0 270.0 +266.0 69.0 +267.0 35.0 +268.0 7.0 +269.0 3.0 +271.0 12.0 +274.0 4.0 +277.0 8.0 +278.0 4.0 +290.0 3.0 +291.0 66.0 +292.0 21.0 +293.0 24.0 +294.0 5.0 +303.0 5.0 +304.0 12.0 +305.0 367.0 +306.0 112.0 +307.0 59.0 +308.0 12.0 +309.0 3.0 +313.0 2.0 +316.0 3.0 +317.0 38.0 +318.0 828.0 +319.0 356.0 +320.0 155.0 +321.0 39.0 +322.0 9.0 +327.0 6.0 +329.0 3.0 +331.0 4.0 +342.0 2.0 +343.0 30.0 +344.0 11.0 +345.0 8.0 +346.0 3.0 +361.0 9.0 +362.0 2.0 +366.0 2.0 +367.0 48.0 +368.0 17.0 +369.0 9.0 +392.0 3.0 +393.0 21.0 +394.0 8.0 +395.0 4.0 +417.0 9.0 +418.0 4.0 +419.0 7.0 +431.0 2.0 +432.0 55.0 +433.0 49.0 +434.0 23.0 +435.0 9.0 +506.0 3.0 +507.0 25.0 +508.0 15.0 +509.0 8.0 + +RETENTIONINDEX: 1883.55 +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1 +INCHIKEY: SXZYCXMUPBBULW-TXICZTDVSA-N +FORMULA: C18H42O6Si4 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000641_A189013-101-xxx_NA_1883,55_TRUE_VAR5_ALK_Gluconic acid-1,4-lactone (4TMS) +NUM PEAKS: 186 +70.0 7.0 +71.0 8.0 +76.0 10.0 +77.0 6.0 +81.0 70.0 +82.0 4.0 +83.0 6.0 +85.0 9.0 +86.0 1.0 +87.0 12.0 +88.0 7.0 +89.0 47.0 +90.0 4.0 +91.0 3.0 +95.0 2.0 +97.0 29.0 +98.0 3.0 +99.0 13.0 +100.0 3.0 +101.0 42.0 +103.0 358.0 +104.0 33.0 +105.0 20.0 +106.0 1.0 +107.0 2.0 +111.0 10.0 +112.0 1.0 +113.0 11.0 +114.0 3.0 +115.0 17.0 +117.0 213.0 +118.0 19.0 +119.0 26.0 +120.0 2.0 +121.0 1.0 +125.0 4.0 +127.0 12.0 +129.0 243.0 +130.0 38.0 +131.0 86.0 +133.0 216.0 +134.0 26.0 +135.0 20.0 +136.0 1.0 +141.0 5.0 +142.0 19.0 +143.0 74.0 +144.0 18.0 +145.0 24.0 +150.0 11.0 +151.0 6.0 +153.0 8.0 +154.0 1.0 +155.0 18.0 +156.0 6.0 +157.0 30.0 +158.0 4.0 +159.0 6.0 +160.0 28.0 +161.0 12.0 +162.0 3.0 +163.0 11.0 +164.0 1.0 +165.0 1.0 +169.0 28.0 +170.0 6.0 +171.0 14.0 +172.0 4.0 +173.0 8.0 +174.0 1.0 +175.0 14.0 +176.0 2.0 +177.0 18.0 +178.0 3.0 +179.0 1.0 +184.0 2.0 +185.0 3.0 +186.0 1.0 +187.0 4.0 +189.0 249.0 +190.0 47.0 +191.0 79.0 +192.0 12.0 +193.0 18.0 +194.0 3.0 +195.0 1.0 +197.0 21.0 +198.0 3.0 +199.0 4.0 +201.0 20.0 +202.0 4.0 +203.0 30.0 +204.0 372.0 +205.0 327.0 +206.0 77.0 +207.0 36.0 +208.0 5.0 +209.0 1.0 +215.0 28.0 +217.0 1000.0 +218.0 286.0 +219.0 165.0 +220.0 33.0 +221.0 34.0 +222.0 6.0 +223.0 4.0 +227.0 9.0 +228.0 2.0 +229.0 24.0 +230.0 46.0 +231.0 36.0 +232.0 11.0 +233.0 9.0 +234.0 2.0 +241.0 2.0 +243.0 101.0 +244.0 134.0 +245.0 74.0 +246.0 28.0 +247.0 10.0 +248.0 2.0 +257.0 7.0 +258.0 6.0 +259.0 9.0 +260.0 2.0 +261.0 3.0 +262.0 6.0 +263.0 1.0 +265.0 7.0 +266.0 1.0 +269.0 1.0 +271.0 36.0 +272.0 7.0 +273.0 5.0 +274.0 2.0 +275.0 1.0 +277.0 10.0 +278.0 4.0 +279.0 2.0 +286.0 3.0 +287.0 1.0 +289.0 1.0 +291.0 14.0 +292.0 32.0 +293.0 10.0 +294.0 5.0 +303.0 1.0 +304.0 6.0 +305.0 102.0 +306.0 29.0 +307.0 24.0 +308.0 7.0 +309.0 2.0 +317.0 20.0 +318.0 18.0 +319.0 58.0 +320.0 21.0 +321.0 9.0 +322.0 13.0 +323.0 4.0 +324.0 1.0 +331.0 13.0 +332.0 63.0 +333.0 66.0 +334.0 65.0 +335.0 49.0 +336.0 16.0 +337.0 6.0 +338.0 1.0 +345.0 1.0 +348.0 23.0 +349.0 6.0 +350.0 4.0 +351.0 1.0 +361.0 30.0 +362.0 8.0 +363.0 9.0 +364.0 3.0 +365.0 1.0 +376.0 1.0 +393.0 2.0 +451.0 4.0 +452.0 1.0 +466.0 15.0 +467.0 6.0 +468.0 3.0 + +RETENTIONINDEX: 1885.64 +INCHI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +INCHIKEY: CXMXRPHRNRROMY-UHFFFAOYSA-N +FORMULA: C16H34O4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000542_A189018-101-xxx_NA_1885,64_PRED_VAR5_ALK_Sebacic acid (2TMS) +NUM PEAKS: 131 +82.0 37.0 +83.0 293.0 +84.0 97.0 +85.0 142.0 +86.0 83.0 +87.0 27.0 +88.0 30.0 +89.0 49.0 +91.0 107.0 +92.0 8.0 +93.0 395.0 +94.0 43.0 +95.0 275.0 +96.0 91.0 +97.0 437.0 +98.0 120.0 +99.0 139.0 +101.0 52.0 +102.0 6.0 +103.0 61.0 +105.0 105.0 +106.0 23.0 +107.0 267.0 +108.0 22.0 +109.0 32.0 +110.0 53.0 +111.0 74.0 +112.0 44.0 +113.0 35.0 +114.0 14.0 +115.0 31.0 +116.0 232.0 +117.0 944.0 +118.0 94.0 +119.0 115.0 +120.0 48.0 +121.0 306.0 +122.0 38.0 +123.0 36.0 +124.0 48.0 +125.0 377.0 +126.0 31.0 +127.0 8.0 +129.0 1000.0 +130.0 126.0 +131.0 236.0 +132.0 105.0 +133.0 163.0 +134.0 18.0 +136.0 5.0 +137.0 80.0 +138.0 231.0 +139.0 77.0 +140.0 29.0 +141.0 16.0 +142.0 10.0 +143.0 89.0 +144.0 26.0 +145.0 92.0 +146.0 23.0 +150.0 139.0 +151.0 102.0 +152.0 14.0 +153.0 23.0 +155.0 34.0 +156.0 57.0 +157.0 45.0 +158.0 32.0 +159.0 61.0 +161.0 4.0 +162.0 12.0 +165.0 17.0 +166.0 221.0 +167.0 77.0 +168.0 31.0 +169.0 22.0 +170.0 34.0 +171.0 44.0 +172.0 10.0 +173.0 49.0 +179.0 2.0 +181.0 21.0 +182.0 11.0 +183.0 39.0 +184.0 25.0 +185.0 163.0 +186.0 23.0 +187.0 12.0 +193.0 47.0 +196.0 10.0 +197.0 29.0 +198.0 30.0 +199.0 50.0 +201.0 5.0 +202.0 19.0 +203.0 32.0 +204.0 270.0 +205.0 56.0 +206.0 31.0 +211.0 63.0 +213.0 68.0 +214.0 24.0 +215.0 403.0 +216.0 65.0 +220.0 9.0 +223.0 40.0 +224.0 9.0 +228.0 87.0 +229.0 15.0 +230.0 7.0 +231.0 8.0 +238.0 7.0 +239.0 20.0 +240.0 5.0 +241.0 39.0 +245.0 8.0 +255.0 16.0 +256.0 9.0 +257.0 11.0 +258.0 3.0 +259.0 16.0 +287.0 32.0 +289.0 3.0 +313.0 11.0 +314.0 3.0 +315.0 42.0 +317.0 3.0 +330.0 8.0 +331.0 437.0 +332.0 126.0 +333.0 46.0 + +RETENTIONINDEX: 1965.41 +INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12) +INCHIKEY: JRLGPAXAGHMNOL-UHFFFAOYSA-N +FORMULA: C19H46N2O3Si4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000409_A189020-101-xxx_NA_1965,41_TRUE_VAR5_ALK_Ornithine, N2-acetyl- (4TMS) +NUM PEAKS: 355 +70.0 59.0 +71.0 24.0 +72.0 76.0 +76.0 26.0 +77.0 30.0 +80.0 20.0 +81.0 12.0 +82.0 50.0 +83.0 13.0 +84.0 38.0 +85.0 28.0 +86.0 409.0 +87.0 52.0 +88.0 20.0 +89.0 6.0 +90.0 2.0 +91.0 1.0 +92.0 2.0 +93.0 3.0 +94.0 33.0 +95.0 5.0 +96.0 20.0 +97.0 10.0 +98.0 25.0 +99.0 33.0 +100.0 252.0 +101.0 50.0 +102.0 58.0 +103.0 26.0 +104.0 6.0 +105.0 6.0 +106.0 1.0 +107.0 2.0 +108.0 2.0 +109.0 3.0 +110.0 9.0 +111.0 6.0 +112.0 71.0 +113.0 35.0 +114.0 319.0 +115.0 68.0 +116.0 111.0 +117.0 56.0 +118.0 13.0 +119.0 16.0 +120.0 3.0 +121.0 4.0 +122.0 2.0 +123.0 1.0 +124.0 5.0 +125.0 3.0 +126.0 25.0 +127.0 9.0 +128.0 35.0 +129.0 39.0 +130.0 132.0 +131.0 92.0 +132.0 57.0 +133.0 96.0 +134.0 16.0 +135.0 10.0 +136.0 2.0 +137.0 3.0 +138.0 4.0 +139.0 5.0 +140.0 25.0 +141.0 14.0 +142.0 352.0 +143.0 63.0 +144.0 38.0 +145.0 11.0 +146.0 64.0 +150.0 7.0 +151.0 4.0 +152.0 16.0 +153.0 4.0 +154.0 20.0 +155.0 10.0 +156.0 34.0 +157.0 45.0 +158.0 218.0 +159.0 34.0 +160.0 21.0 +161.0 8.0 +162.0 3.0 +163.0 3.0 +164.0 1.0 +165.0 2.0 +166.0 3.0 +167.0 3.0 +168.0 24.0 +169.0 8.0 +170.0 39.0 +171.0 30.0 +172.0 384.0 +173.0 81.0 +174.0 1000.0 +175.0 186.0 +176.0 82.0 +177.0 13.0 +178.0 4.0 +179.0 2.0 +180.0 2.0 +181.0 2.0 +182.0 5.0 +183.0 7.0 +184.0 52.0 +185.0 56.0 +186.0 22.0 +187.0 154.0 +188.0 45.0 +189.0 20.0 +190.0 24.0 +191.0 9.0 +192.0 3.0 +193.0 3.0 +194.0 2.0 +195.0 3.0 +196.0 3.0 +197.0 1.0 +198.0 12.0 +199.0 5.0 +200.0 913.0 +201.0 182.0 +202.0 85.0 +203.0 14.0 +204.0 15.0 +205.0 9.0 +206.0 4.0 +207.0 13.0 +208.0 3.0 +209.0 3.0 +210.0 6.0 +211.0 12.0 +212.0 18.0 +213.0 6.0 +214.0 12.0 +215.0 5.0 +216.0 34.0 +217.0 11.0 +218.0 13.0 +219.0 5.0 +220.0 4.0 +221.0 17.0 +222.0 4.0 +223.0 2.0 +224.0 1.0 +225.0 1.0 +226.0 10.0 +227.0 4.0 +228.0 6.0 +229.0 3.0 +230.0 14.0 +231.0 3.0 +232.0 3.0 +233.0 1.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 2.0 +241.0 2.0 +242.0 5.0 +243.0 3.0 +244.0 11.0 +245.0 11.0 +246.0 6.0 +247.0 2.0 +248.0 8.0 +249.0 2.0 +250.0 1.0 +251.0 0.0 +252.0 0.0 +253.0 6.0 +254.0 2.0 +255.0 1.0 +256.0 2.0 +257.0 2.0 +258.0 28.0 +259.0 8.0 +260.0 7.0 +261.0 7.0 +262.0 5.0 +263.0 2.0 +264.0 1.0 +265.0 0.0 +266.0 0.0 +267.0 1.0 +268.0 1.0 +269.0 1.0 +270.0 1.0 +271.0 2.0 +272.0 3.0 +273.0 2.0 +274.0 7.0 +275.0 13.0 +276.0 4.0 +277.0 1.0 +278.0 1.0 +279.0 0.0 +280.0 0.0 +281.0 1.0 +282.0 1.0 +283.0 2.0 +284.0 1.0 +285.0 2.0 +286.0 34.0 +287.0 9.0 +288.0 24.0 +289.0 6.0 +290.0 3.0 +291.0 1.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 1.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 16.0 +300.0 12.0 +301.0 6.0 +302.0 27.0 +303.0 7.0 +304.0 3.0 +305.0 1.0 +306.0 1.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 1.0 +315.0 1.0 +316.0 3.0 +317.0 5.0 +318.0 2.0 +319.0 1.0 +320.0 1.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 3.0 +331.0 4.0 +332.0 2.0 +333.0 3.0 +334.0 2.0 +335.0 31.0 +336.0 10.0 +337.0 5.0 +338.0 1.0 +339.0 1.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +345.0 1.0 +346.0 1.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 1.0 +356.0 0.0 +357.0 2.0 +358.0 2.0 +359.0 3.0 +360.0 1.0 +361.0 1.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +372.0 3.0 +373.0 4.0 +374.0 2.0 +375.0 3.0 +376.0 1.0 +377.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +382.0 0.0 +386.0 0.0 +387.0 0.0 +388.0 0.0 +389.0 2.0 +390.0 1.0 +391.0 1.0 +392.0 0.0 +393.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 0.0 +406.0 0.0 +407.0 0.0 +409.0 0.0 +414.0 0.0 +415.0 0.0 +416.0 1.0 +417.0 0.0 +418.0 0.0 +431.0 0.0 +434.0 0.0 +446.0 3.0 +447.0 31.0 +448.0 15.0 +449.0 7.0 +450.0 2.0 +451.0 1.0 +452.0 0.0 +453.0 0.0 +461.0 1.0 +462.0 8.0 +463.0 4.0 +464.0 2.0 +465.0 1.0 +466.0 0.0 +467.0 0.0 +468.0 0.0 +470.0 0.0 +472.0 0.0 +473.0 0.0 +492.0 0.0 +493.0 0.0 +494.0 0.0 +509.0 0.0 +512.0 0.0 +588.0 0.0 + +RETENTIONINDEX: 1880.97 +INCHI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 +INCHIKEY: WAKCWJNDXBPEBP-UHFFFAOYSA-N +FORMULA: C17H34O2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000721_A189021-101-xxx_NA_1880,97_PRED_VAR5_ALK_Pentadecanoic acid, 14-methyl-, methyl ester +NUM PEAKS: 136 +70.0 36.0 +71.0 84.0 +72.0 4.0 +76.0 15.0 +77.0 5.0 +78.0 1.0 +79.0 13.0 +80.0 3.0 +81.0 40.0 +82.0 17.0 +83.0 140.0 +84.0 43.0 +85.0 35.0 +87.0 1000.0 +88.0 75.0 +89.0 9.0 +90.0 1.0 +91.0 2.0 +93.0 8.0 +94.0 5.0 +95.0 37.0 +96.0 14.0 +97.0 136.0 +98.0 44.0 +99.0 12.0 +100.0 4.0 +101.0 106.0 +102.0 8.0 +103.0 1.0 +105.0 3.0 +107.0 15.0 +108.0 4.0 +109.0 29.0 +110.0 5.0 +111.0 45.0 +112.0 12.0 +113.0 8.0 +115.0 37.0 +116.0 18.0 +117.0 1.0 +121.0 15.0 +123.0 14.0 +125.0 32.0 +126.0 6.0 +127.0 4.0 +128.0 1.0 +129.0 116.0 +130.0 24.0 +135.0 18.0 +137.0 6.0 +139.0 14.0 +141.0 1.0 +143.0 327.0 +144.0 25.0 +152.0 1.0 +153.0 7.0 +156.0 1.0 +157.0 39.0 +158.0 11.0 +159.0 1.0 +163.0 8.0 +165.0 5.0 +169.0 1.0 +171.0 110.0 +172.0 13.0 +173.0 1.0 +177.0 8.0 +178.0 1.0 +179.0 1.0 +181.0 7.0 +185.0 113.0 +186.0 14.0 +187.0 2.0 +188.0 1.0 +191.0 1.0 +194.0 2.0 +199.0 107.0 +200.0 17.0 +201.0 2.0 +205.0 9.0 +206.0 2.0 +209.0 1.0 +210.0 1.0 +213.0 36.0 +214.0 11.0 +215.0 9.0 +221.0 7.0 +222.0 1.0 +223.0 7.0 +227.0 205.0 +228.0 36.0 +229.0 5.0 +232.0 1.0 +236.0 3.0 +237.0 5.0 +239.0 29.0 +241.0 25.0 +242.0 9.0 +245.0 1.0 +250.0 1.0 +258.0 1.0 +259.0 1.0 +262.0 1.0 +263.0 1.0 +266.0 1.0 +270.0 100.0 +273.0 1.0 +275.0 1.0 +276.0 1.0 +293.0 1.0 +299.0 1.0 +302.0 1.0 +307.0 1.0 +308.0 1.0 +312.0 1.0 +320.0 1.0 +323.0 1.0 +333.0 1.0 +350.0 1.0 +356.0 1.0 +359.0 1.0 +363.0 1.0 +377.0 1.0 +383.0 1.0 +385.0 1.0 +404.0 1.0 +449.0 1.0 +470.0 1.0 +487.0 1.0 +502.0 1.0 +505.0 1.0 +506.0 1.0 +514.0 1.0 +524.0 1.0 +541.0 1.0 +542.0 1.0 + +RETENTIONINDEX: 1897.84 +INCHI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +INCHIKEY: JYPHNHPXFNEZBR-UHFFFAOYSA-N +FORMULA: C18H35NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001012_A189024-101-xxx_NA_1897,84_TRUE_VAR5_ALK_Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) +NUM PEAKS: 309 +70.0 29.0 +72.0 91.0 +76.0 51.0 +77.0 72.0 +78.0 9.0 +79.0 10.0 +80.0 3.0 +81.0 6.0 +82.0 3.0 +83.0 12.0 +84.0 12.0 +85.0 7.0 +86.0 11.0 +87.0 12.0 +88.0 16.0 +89.0 25.0 +90.0 24.0 +91.0 76.0 +92.0 11.0 +93.0 13.0 +94.0 4.0 +95.0 23.0 +96.0 5.0 +97.0 5.0 +98.0 6.0 +99.0 22.0 +100.0 94.0 +101.0 34.0 +102.0 23.0 +103.0 29.0 +104.0 21.0 +105.0 31.0 +106.0 7.0 +107.0 10.0 +108.0 3.0 +109.0 6.0 +110.0 4.0 +111.0 2.0 +112.0 1.0 +113.0 3.0 +114.0 6.0 +115.0 34.0 +116.0 65.0 +117.0 190.0 +118.0 33.0 +119.0 36.0 +120.0 20.0 +121.0 24.0 +122.0 6.0 +123.0 12.0 +124.0 3.0 +125.0 2.0 +126.0 3.0 +127.0 1.0 +128.0 4.0 +129.0 5.0 +130.0 16.0 +131.0 61.0 +132.0 35.0 +133.0 91.0 +134.0 38.0 +135.0 67.0 +136.0 14.0 +137.0 8.0 +138.0 2.0 +139.0 2.0 +140.0 1.0 +141.0 2.0 +142.0 6.0 +143.0 6.0 +144.0 6.0 +145.0 15.0 +146.0 48.0 +150.0 88.0 +151.0 71.0 +152.0 13.0 +153.0 4.0 +154.0 1.0 +155.0 1.0 +156.0 1.0 +157.0 3.0 +158.0 4.0 +159.0 8.0 +160.0 22.0 +161.0 23.0 +162.0 40.0 +163.0 21.0 +164.0 16.0 +165.0 20.0 +166.0 6.0 +167.0 4.0 +168.0 1.0 +169.0 1.0 +170.0 2.0 +171.0 2.0 +172.0 5.0 +173.0 7.0 +174.0 12.0 +175.0 21.0 +176.0 79.0 +177.0 49.0 +178.0 165.0 +179.0 52.0 +180.0 16.0 +181.0 9.0 +182.0 2.0 +183.0 1.0 +184.0 2.0 +185.0 3.0 +186.0 3.0 +187.0 2.0 +188.0 9.0 +189.0 29.0 +190.0 35.0 +191.0 47.0 +192.0 75.0 +193.0 68.0 +194.0 55.0 +195.0 15.0 +196.0 4.0 +197.0 1.0 +198.0 1.0 +199.0 1.0 +200.0 2.0 +201.0 2.0 +202.0 4.0 +203.0 13.0 +204.0 20.0 +205.0 12.0 +206.0 18.0 +207.0 36.0 +208.0 12.0 +209.0 14.0 +210.0 4.0 +211.0 2.0 +212.0 1.0 +213.0 0.0 +214.0 1.0 +215.0 1.0 +216.0 9.0 +217.0 5.0 +218.0 19.0 +219.0 18.0 +220.0 19.0 +221.0 13.0 +222.0 7.0 +223.0 68.0 +224.0 24.0 +225.0 9.0 +226.0 2.0 +227.0 1.0 +228.0 0.0 +229.0 0.0 +230.0 3.0 +231.0 2.0 +232.0 31.0 +233.0 11.0 +234.0 48.0 +235.0 17.0 +236.0 44.0 +237.0 16.0 +238.0 6.0 +239.0 2.0 +240.0 1.0 +241.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 1.0 +247.0 1.0 +248.0 7.0 +249.0 8.0 +250.0 103.0 +251.0 33.0 +252.0 14.0 +253.0 3.0 +254.0 1.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 2.0 +263.0 3.0 +264.0 39.0 +265.0 37.0 +266.0 1000.0 +267.0 286.0 +268.0 115.0 +269.0 20.0 +270.0 4.0 +271.0 1.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 0.0 +276.0 1.0 +277.0 1.0 +278.0 6.0 +279.0 9.0 +280.0 26.0 +281.0 8.0 +282.0 3.0 +283.0 1.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 1.0 +291.0 1.0 +292.0 10.0 +293.0 7.0 +294.0 5.0 +295.0 1.0 +296.0 1.0 +297.0 0.0 +298.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 3.0 +307.0 3.0 +308.0 14.0 +309.0 5.0 +310.0 3.0 +311.0 1.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +322.0 1.0 +323.0 2.0 +324.0 45.0 +325.0 14.0 +326.0 5.0 +327.0 1.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +338.0 3.0 +339.0 2.0 +340.0 31.0 +341.0 12.0 +342.0 6.0 +343.0 2.0 +344.0 1.0 +345.0 0.0 +346.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +352.0 1.0 +353.0 0.0 +354.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +379.0 0.0 +380.0 3.0 +381.0 3.0 +382.0 16.0 +383.0 8.0 +384.0 3.0 +385.0 1.0 +386.0 0.0 +389.0 0.0 +394.0 0.0 +395.0 1.0 +396.0 8.0 +397.0 49.0 +398.0 20.0 +399.0 9.0 +400.0 2.0 +401.0 1.0 +402.0 0.0 +403.0 0.0 +404.0 0.0 +407.0 0.0 +421.0 0.0 +423.0 0.0 +442.0 0.0 +461.0 0.0 +462.0 0.0 + +RETENTIONINDEX: 1891.7 +INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +INCHIKEY: JZKXXXDKRQWDET-QMMMGPOBSA-N +FORMULA: C18H35NO3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001135_A189025-101-xxx_NA_1891,7_TRUE_VAR5_ALK_Tyrosine, meta- (3TMS) +NUM PEAKS: 298 +70.0 11.0 +71.0 9.0 +72.0 40.0 +76.0 21.0 +77.0 31.0 +78.0 9.0 +79.0 10.0 +80.0 2.0 +81.0 2.0 +82.0 4.0 +83.0 7.0 +84.0 11.0 +85.0 8.0 +86.0 29.0 +87.0 10.0 +88.0 5.0 +89.0 33.0 +90.0 24.0 +91.0 66.0 +92.0 7.0 +93.0 4.0 +94.0 1.0 +95.0 7.0 +96.0 2.0 +97.0 3.0 +98.0 4.0 +99.0 5.0 +100.0 512.0 +101.0 61.0 +102.0 35.0 +103.0 40.0 +104.0 10.0 +105.0 71.0 +106.0 8.0 +107.0 6.0 +108.0 7.0 +109.0 5.0 +110.0 2.0 +111.0 1.0 +112.0 1.0 +113.0 2.0 +114.0 2.0 +115.0 27.0 +116.0 11.0 +117.0 36.0 +118.0 15.0 +119.0 20.0 +120.0 4.0 +121.0 11.0 +122.0 2.0 +123.0 3.0 +124.0 1.0 +125.0 1.0 +126.0 1.0 +127.0 1.0 +128.0 4.0 +129.0 5.0 +130.0 89.0 +131.0 51.0 +132.0 51.0 +133.0 75.0 +134.0 18.0 +135.0 34.0 +136.0 5.0 +137.0 4.0 +138.0 1.0 +139.0 1.0 +140.0 1.0 +141.0 1.0 +142.0 1.0 +143.0 3.0 +144.0 6.0 +145.0 11.0 +146.0 22.0 +150.0 15.0 +151.0 11.0 +152.0 2.0 +153.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 1.0 +157.0 2.0 +158.0 7.0 +159.0 9.0 +160.0 16.0 +161.0 16.0 +162.0 9.0 +163.0 35.0 +164.0 25.0 +165.0 71.0 +166.0 14.0 +167.0 5.0 +168.0 1.0 +169.0 1.0 +170.0 1.0 +171.0 1.0 +172.0 5.0 +173.0 3.0 +174.0 18.0 +175.0 14.0 +176.0 15.0 +177.0 12.0 +178.0 5.0 +179.0 32.0 +180.0 22.0 +181.0 32.0 +182.0 7.0 +183.0 2.0 +184.0 1.0 +185.0 2.0 +186.0 2.0 +187.0 2.0 +188.0 4.0 +189.0 3.0 +190.0 17.0 +191.0 12.0 +192.0 35.0 +193.0 14.0 +194.0 4.0 +195.0 4.0 +196.0 1.0 +197.0 1.0 +198.0 0.0 +199.0 0.0 +200.0 1.0 +201.0 1.0 +202.0 8.0 +203.0 11.0 +204.0 4.0 +205.0 3.0 +206.0 3.0 +207.0 11.0 +208.0 5.0 +209.0 3.0 +210.0 1.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 0.0 +216.0 2.0 +217.0 5.0 +218.0 1000.0 +219.0 216.0 +220.0 100.0 +221.0 16.0 +222.0 4.0 +223.0 7.0 +224.0 2.0 +225.0 1.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 1.0 +233.0 2.0 +234.0 3.0 +235.0 2.0 +236.0 2.0 +237.0 2.0 +238.0 1.0 +239.0 4.0 +240.0 1.0 +241.0 1.0 +242.0 0.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 1.0 +247.0 1.0 +248.0 3.0 +249.0 2.0 +250.0 4.0 +251.0 2.0 +252.0 1.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 0.0 +259.0 2.0 +260.0 1.0 +261.0 1.0 +262.0 0.0 +263.0 0.0 +264.0 4.0 +265.0 8.0 +266.0 4.0 +267.0 2.0 +268.0 1.0 +269.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 2.0 +277.0 1.0 +278.0 4.0 +279.0 7.0 +280.0 316.0 +281.0 88.0 +282.0 36.0 +283.0 7.0 +284.0 1.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 6.0 +291.0 2.0 +292.0 20.0 +293.0 7.0 +294.0 3.0 +295.0 1.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 1.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +334.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +346.0 0.0 +347.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 1.0 +354.0 38.0 +355.0 17.0 +356.0 8.0 +357.0 2.0 +358.0 1.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +372.0 0.0 +373.0 0.0 +374.0 0.0 +375.0 0.0 +376.0 0.0 +377.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +381.0 0.0 +382.0 9.0 +383.0 3.0 +384.0 1.0 +385.0 0.0 +386.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 0.0 +559.0 0.0 + +RETENTIONINDEX: 1891.97 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000636_A190003-101-xxx_NA_1891,97_TRUE_VAR5_ALK_Gulose (1MEOX) (5TMS) BP +NUM PEAKS: 172 +76.0 25.0 +85.0 21.0 +86.0 14.0 +87.0 29.0 +88.0 28.0 +89.0 442.0 +90.0 37.0 +91.0 18.0 +94.0 2.0 +96.0 26.0 +97.0 27.0 +98.0 7.0 +99.0 21.0 +100.0 88.0 +101.0 98.0 +102.0 46.0 +103.0 1000.0 +104.0 100.0 +105.0 117.0 +106.0 15.0 +107.0 4.0 +110.0 3.0 +111.0 12.0 +112.0 6.0 +113.0 19.0 +114.0 24.0 +115.0 35.0 +116.0 37.0 +117.0 501.0 +118.0 50.0 +119.0 57.0 +120.0 6.0 +125.0 2.0 +126.0 10.0 +127.0 15.0 +128.0 9.0 +129.0 518.0 +130.0 89.0 +131.0 150.0 +132.0 24.0 +133.0 384.0 +134.0 51.0 +135.0 29.0 +136.0 3.0 +137.0 3.0 +138.0 2.0 +140.0 3.0 +141.0 7.0 +142.0 9.0 +143.0 65.0 +144.0 9.0 +145.0 18.0 +146.0 6.0 +150.0 14.0 +151.0 6.0 +152.0 2.0 +154.0 8.0 +155.0 3.0 +156.0 5.0 +157.0 323.0 +158.0 50.0 +159.0 29.0 +160.0 536.0 +161.0 116.0 +162.0 27.0 +163.0 46.0 +164.0 7.0 +165.0 3.0 +168.0 4.0 +169.0 21.0 +170.0 6.0 +171.0 5.0 +172.0 16.0 +173.0 17.0 +174.0 7.0 +175.0 23.0 +176.0 5.0 +177.0 27.0 +178.0 7.0 +179.0 4.0 +180.0 4.0 +182.0 9.0 +183.0 4.0 +184.0 3.0 +185.0 3.0 +186.0 13.0 +187.0 9.0 +188.0 8.0 +189.0 109.0 +190.0 33.0 +191.0 50.0 +192.0 9.0 +193.0 5.0 +196.0 5.0 +198.0 2.0 +200.0 6.0 +201.0 22.0 +202.0 7.0 +203.0 17.0 +204.0 101.0 +205.0 757.0 +206.0 151.0 +207.0 76.0 +208.0 9.0 +210.0 5.0 +214.0 34.0 +215.0 11.0 +216.0 9.0 +217.0 344.0 +218.0 72.0 +219.0 34.0 +220.0 6.0 +221.0 22.0 +222.0 5.0 +228.0 2.0 +229.0 87.0 +230.0 28.0 +231.0 25.0 +232.0 8.0 +233.0 34.0 +234.0 11.0 +235.0 20.0 +236.0 4.0 +237.0 3.0 +240.0 2.0 +241.0 2.0 +242.0 6.0 +243.0 10.0 +244.0 10.0 +245.0 11.0 +246.0 8.0 +247.0 10.0 +248.0 3.0 +249.0 2.0 +253.0 1.0 +255.0 2.0 +256.0 1.0 +259.0 5.0 +260.0 3.0 +262.0 4.0 +268.0 7.0 +269.0 3.0 +270.0 3.0 +273.0 7.0 +274.0 10.0 +275.0 4.0 +276.0 2.0 +277.0 19.0 +278.0 9.0 +279.0 3.0 +291.0 22.0 +292.0 6.0 +293.0 3.0 +300.0 5.0 +305.0 12.0 +306.0 6.0 +307.0 20.0 +308.0 6.0 +318.0 13.0 +319.0 464.0 +320.0 146.0 +321.0 71.0 +322.0 15.0 +323.0 3.0 +331.0 2.0 +337.0 3.0 +342.0 4.0 +343.0 1.0 +344.0 3.0 +348.0 1.0 +349.0 2.0 +376.0 5.0 + +RETENTIONINDEX: 1885.22 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 +INCHIKEY: GZCGUPFRVQAUEE-BGPJRJDNSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000632_A190004-101-xxx_NA_1885,22_TRUE_VAR5_ALK_Allose (1MEOX) (5TMS) BP +NUM PEAKS: 192 +76.0 30.0 +85.0 27.0 +86.0 20.0 +87.0 47.0 +88.0 33.0 +89.0 527.0 +90.0 43.0 +91.0 24.0 +92.0 2.0 +93.0 6.0 +94.0 5.0 +95.0 5.0 +96.0 31.0 +97.0 35.0 +98.0 11.0 +99.0 28.0 +100.0 100.0 +101.0 122.0 +102.0 60.0 +103.0 1000.0 +104.0 97.0 +105.0 129.0 +106.0 12.0 +107.0 5.0 +108.0 2.0 +109.0 3.0 +110.0 2.0 +111.0 13.0 +112.0 7.0 +113.0 25.0 +114.0 28.0 +115.0 38.0 +116.0 42.0 +117.0 604.0 +118.0 62.0 +119.0 70.0 +120.0 7.0 +121.0 7.0 +123.0 2.0 +125.0 5.0 +126.0 12.0 +127.0 20.0 +128.0 14.0 +129.0 694.0 +130.0 110.0 +131.0 180.0 +132.0 30.0 +133.0 381.0 +134.0 55.0 +135.0 31.0 +136.0 4.0 +140.0 4.0 +141.0 9.0 +142.0 11.0 +143.0 79.0 +144.0 11.0 +145.0 19.0 +146.0 7.0 +150.0 21.0 +151.0 9.0 +152.0 5.0 +154.0 10.0 +155.0 8.0 +156.0 10.0 +157.0 448.0 +158.0 65.0 +159.0 36.0 +160.0 453.0 +161.0 91.0 +162.0 23.0 +163.0 49.0 +164.0 6.0 +165.0 5.0 +168.0 6.0 +169.0 19.0 +170.0 26.0 +171.0 7.0 +172.0 16.0 +173.0 19.0 +174.0 7.0 +175.0 24.0 +176.0 10.0 +177.0 29.0 +178.0 8.0 +179.0 4.0 +180.0 5.0 +181.0 2.0 +182.0 10.0 +183.0 5.0 +184.0 5.0 +185.0 8.0 +186.0 11.0 +187.0 9.0 +188.0 8.0 +189.0 159.0 +190.0 45.0 +191.0 60.0 +192.0 9.0 +193.0 7.0 +196.0 3.0 +199.0 2.0 +200.0 5.0 +201.0 34.0 +202.0 10.0 +203.0 21.0 +204.0 145.0 +205.0 951.0 +206.0 190.0 +207.0 96.0 +208.0 11.0 +209.0 4.0 +210.0 3.0 +214.0 27.0 +215.0 10.0 +216.0 9.0 +217.0 369.0 +218.0 79.0 +219.0 37.0 +220.0 8.0 +221.0 25.0 +222.0 7.0 +223.0 3.0 +226.0 7.0 +227.0 3.0 +228.0 5.0 +229.0 125.0 +230.0 42.0 +231.0 34.0 +232.0 10.0 +233.0 45.0 +234.0 15.0 +235.0 19.0 +236.0 5.0 +237.0 3.0 +238.0 2.0 +239.0 1.0 +240.0 4.0 +241.0 3.0 +242.0 6.0 +243.0 13.0 +244.0 8.0 +245.0 13.0 +246.0 8.0 +247.0 7.0 +248.0 4.0 +249.0 3.0 +250.0 2.0 +252.0 4.0 +256.0 2.0 +257.0 2.0 +258.0 2.0 +259.0 6.0 +260.0 4.0 +262.0 5.0 +263.0 2.0 +265.0 2.0 +268.0 14.0 +269.0 6.0 +270.0 4.0 +272.0 1.0 +273.0 6.0 +274.0 8.0 +275.0 4.0 +276.0 3.0 +277.0 18.0 +278.0 8.0 +279.0 4.0 +289.0 1.0 +290.0 2.0 +291.0 23.0 +292.0 7.0 +293.0 4.0 +300.0 4.0 +305.0 18.0 +306.0 7.0 +307.0 13.0 +308.0 4.0 +309.0 2.0 +317.0 2.0 +318.0 22.0 +319.0 684.0 +320.0 213.0 +321.0 101.0 +322.0 21.0 +328.0 1.0 +331.0 3.0 +342.0 2.0 +344.0 4.0 +347.0 4.0 +349.0 2.0 +374.0 2.0 +406.0 1.0 + +RETENTIONINDEX: 1887.55 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000637_A190005-101-xxx_NA_1887,55_TRUE_VAR5_ALK_Altrose (1MEOX) (5TMS) BP +NUM PEAKS: 190 +76.0 25.0 +85.0 21.0 +86.0 18.0 +87.0 28.0 +88.0 25.0 +89.0 401.0 +90.0 34.0 +91.0 17.0 +92.0 2.0 +94.0 2.0 +95.0 2.0 +96.0 16.0 +97.0 22.0 +98.0 7.0 +99.0 22.0 +100.0 89.0 +101.0 98.0 +102.0 49.0 +103.0 1000.0 +104.0 92.0 +105.0 105.0 +106.0 13.0 +107.0 4.0 +110.0 2.0 +111.0 13.0 +112.0 7.0 +113.0 21.0 +114.0 22.0 +115.0 32.0 +116.0 34.0 +117.0 503.0 +118.0 50.0 +119.0 56.0 +120.0 6.0 +121.0 3.0 +125.0 3.0 +126.0 8.0 +127.0 19.0 +128.0 9.0 +129.0 593.0 +130.0 92.0 +131.0 150.0 +132.0 22.0 +133.0 325.0 +134.0 44.0 +135.0 26.0 +136.0 2.0 +138.0 2.0 +139.0 2.0 +140.0 3.0 +141.0 7.0 +142.0 12.0 +143.0 66.0 +144.0 9.0 +145.0 18.0 +146.0 6.0 +150.0 15.0 +151.0 7.0 +152.0 3.0 +153.0 2.0 +154.0 7.0 +155.0 5.0 +156.0 4.0 +157.0 377.0 +158.0 57.0 +159.0 31.0 +160.0 355.0 +161.0 83.0 +162.0 21.0 +163.0 45.0 +164.0 7.0 +165.0 4.0 +166.0 1.0 +168.0 4.0 +169.0 17.0 +170.0 6.0 +171.0 5.0 +172.0 14.0 +173.0 16.0 +174.0 6.0 +175.0 23.0 +176.0 5.0 +177.0 26.0 +178.0 6.0 +179.0 3.0 +180.0 3.0 +181.0 2.0 +182.0 6.0 +183.0 3.0 +184.0 2.0 +185.0 3.0 +186.0 21.0 +187.0 10.0 +188.0 9.0 +189.0 153.0 +190.0 41.0 +191.0 50.0 +192.0 8.0 +193.0 5.0 +196.0 4.0 +198.0 2.0 +200.0 4.0 +201.0 32.0 +202.0 8.0 +203.0 16.0 +204.0 117.0 +205.0 808.0 +206.0 160.0 +207.0 80.0 +208.0 9.0 +209.0 3.0 +210.0 3.0 +214.0 18.0 +215.0 7.0 +216.0 10.0 +217.0 384.0 +218.0 80.0 +219.0 36.0 +220.0 6.0 +221.0 23.0 +222.0 5.0 +223.0 4.0 +228.0 4.0 +229.0 105.0 +230.0 34.0 +231.0 29.0 +232.0 8.0 +233.0 40.0 +234.0 15.0 +235.0 22.0 +236.0 6.0 +237.0 3.0 +238.0 1.0 +240.0 3.0 +241.0 2.0 +242.0 6.0 +243.0 8.0 +244.0 10.0 +245.0 8.0 +246.0 7.0 +247.0 6.0 +248.0 2.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 1.0 +255.0 1.0 +256.0 2.0 +257.0 1.0 +258.0 1.0 +259.0 5.0 +260.0 2.0 +261.0 2.0 +262.0 4.0 +263.0 2.0 +265.0 2.0 +268.0 11.0 +269.0 5.0 +270.0 3.0 +273.0 4.0 +274.0 5.0 +275.0 2.0 +277.0 17.0 +278.0 7.0 +279.0 3.0 +291.0 21.0 +292.0 6.0 +293.0 2.0 +300.0 4.0 +304.0 2.0 +305.0 16.0 +306.0 6.0 +307.0 16.0 +308.0 5.0 +309.0 2.0 +318.0 18.0 +319.0 556.0 +320.0 169.0 +321.0 81.0 +322.0 16.0 +323.0 5.0 +331.0 2.0 +332.0 2.0 +342.0 2.0 +343.0 2.0 +344.0 3.0 +347.0 2.0 +376.0 4.0 + +RETENTIONINDEX: 1892.07 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-CNKSGKBASA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000634_A190006-101-xxx_NA_1892,07_TRUE_VAR5_ALK_Talose (1MEOX) (5TMS) BP +NUM PEAKS: 177 +76.0 27.0 +85.0 20.0 +86.0 14.0 +87.0 27.0 +88.0 25.0 +89.0 469.0 +90.0 39.0 +91.0 16.0 +94.0 3.0 +95.0 3.0 +96.0 21.0 +97.0 22.0 +98.0 6.0 +99.0 21.0 +100.0 77.0 +101.0 101.0 +102.0 45.0 +103.0 1000.0 +104.0 94.0 +105.0 111.0 +106.0 12.0 +107.0 5.0 +111.0 12.0 +112.0 6.0 +113.0 18.0 +114.0 23.0 +115.0 31.0 +116.0 29.0 +117.0 465.0 +118.0 48.0 +119.0 51.0 +120.0 6.0 +126.0 11.0 +127.0 18.0 +128.0 11.0 +129.0 499.0 +130.0 78.0 +131.0 139.0 +132.0 21.0 +133.0 342.0 +134.0 42.0 +135.0 23.0 +136.0 3.0 +138.0 2.0 +139.0 1.0 +140.0 4.0 +141.0 12.0 +142.0 9.0 +143.0 63.0 +144.0 6.0 +145.0 19.0 +146.0 6.0 +150.0 14.0 +151.0 6.0 +152.0 4.0 +153.0 5.0 +154.0 5.0 +155.0 7.0 +156.0 4.0 +157.0 309.0 +158.0 49.0 +159.0 24.0 +160.0 474.0 +161.0 89.0 +162.0 23.0 +163.0 41.0 +164.0 5.0 +165.0 5.0 +168.0 3.0 +169.0 19.0 +170.0 6.0 +172.0 14.0 +173.0 15.0 +174.0 6.0 +175.0 24.0 +176.0 5.0 +177.0 25.0 +178.0 7.0 +179.0 5.0 +180.0 5.0 +181.0 3.0 +182.0 9.0 +183.0 3.0 +185.0 4.0 +186.0 13.0 +187.0 9.0 +188.0 10.0 +189.0 115.0 +190.0 31.0 +191.0 52.0 +192.0 7.0 +193.0 5.0 +197.0 7.0 +198.0 3.0 +200.0 6.0 +201.0 21.0 +202.0 5.0 +203.0 17.0 +204.0 109.0 +205.0 729.0 +206.0 144.0 +207.0 69.0 +208.0 7.0 +212.0 4.0 +214.0 22.0 +215.0 9.0 +216.0 9.0 +217.0 349.0 +218.0 76.0 +219.0 28.0 +220.0 5.0 +221.0 20.0 +222.0 5.0 +223.0 2.0 +224.0 1.0 +226.0 3.0 +229.0 84.0 +230.0 29.0 +231.0 26.0 +232.0 7.0 +233.0 31.0 +234.0 12.0 +235.0 18.0 +236.0 5.0 +237.0 4.0 +239.0 2.0 +240.0 5.0 +241.0 3.0 +242.0 7.0 +243.0 10.0 +244.0 5.0 +245.0 8.0 +246.0 8.0 +247.0 8.0 +248.0 5.0 +251.0 1.0 +254.0 1.0 +255.0 1.0 +256.0 1.0 +257.0 1.0 +258.0 2.0 +259.0 7.0 +260.0 4.0 +262.0 5.0 +263.0 4.0 +268.0 9.0 +269.0 5.0 +270.0 4.0 +273.0 5.0 +274.0 6.0 +275.0 5.0 +277.0 18.0 +278.0 8.0 +279.0 3.0 +287.0 1.0 +291.0 21.0 +292.0 6.0 +293.0 5.0 +300.0 4.0 +305.0 15.0 +306.0 6.0 +307.0 22.0 +308.0 9.0 +309.0 5.0 +318.0 17.0 +319.0 462.0 +320.0 144.0 +321.0 67.0 +322.0 11.0 +323.0 5.0 +331.0 2.0 +332.0 1.0 +342.0 3.0 +343.0 3.0 +347.0 3.0 +349.0 1.0 +376.0 3.0 + +RETENTIONINDEX: 1904.58 +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +FORMULA: C16H36N2O4Si3 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000670_A190011-101-xxx_NA_1904,58_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (3TMS) +NUM PEAKS: 195 +70.0 9.0 +71.0 7.0 +72.0 63.0 +76.0 32.0 +77.0 18.0 +80.0 8.0 +81.0 13.0 +82.0 146.0 +83.0 36.0 +84.0 25.0 +85.0 9.0 +86.0 10.0 +87.0 7.0 +88.0 2.0 +89.0 7.0 +90.0 6.0 +91.0 2.0 +93.0 2.0 +94.0 10.0 +95.0 2.0 +96.0 2.0 +97.0 5.0 +98.0 32.0 +99.0 21.0 +100.0 86.0 +101.0 56.0 +102.0 15.0 +103.0 16.0 +104.0 2.0 +105.0 3.0 +107.0 21.0 +108.0 26.0 +109.0 4.0 +110.0 3.0 +111.0 3.0 +112.0 19.0 +113.0 60.0 +114.0 98.0 +115.0 105.0 +116.0 283.0 +117.0 50.0 +118.0 18.0 +119.0 7.0 +124.0 4.0 +125.0 6.0 +126.0 86.0 +127.0 86.0 +128.0 119.0 +129.0 54.0 +130.0 28.0 +131.0 134.0 +132.0 129.0 +133.0 116.0 +134.0 20.0 +135.0 13.0 +136.0 2.0 +138.0 4.0 +139.0 17.0 +140.0 35.0 +141.0 9.0 +142.0 53.0 +143.0 39.0 +144.0 78.0 +145.0 14.0 +146.0 7.0 +150.0 16.0 +151.0 6.0 +152.0 2.0 +153.0 22.0 +154.0 93.0 +155.0 150.0 +156.0 1000.0 +157.0 160.0 +158.0 82.0 +159.0 13.0 +160.0 5.0 +161.0 4.0 +162.0 2.0 +163.0 8.0 +167.0 2.0 +168.0 13.0 +169.0 6.0 +170.0 123.0 +171.0 239.0 +172.0 81.0 +173.0 24.0 +174.0 11.0 +175.0 4.0 +176.0 2.0 +177.0 2.0 +179.0 4.0 +180.0 3.0 +181.0 12.0 +182.0 15.0 +183.0 67.0 +184.0 659.0 +185.0 101.0 +186.0 41.0 +187.0 22.0 +188.0 109.0 +189.0 30.0 +190.0 49.0 +191.0 13.0 +192.0 5.0 +193.0 2.0 +196.0 4.0 +197.0 167.0 +198.0 114.0 +199.0 33.0 +200.0 13.0 +201.0 4.0 +202.0 8.0 +203.0 550.0 +204.0 156.0 +205.0 114.0 +206.0 26.0 +207.0 12.0 +208.0 2.0 +209.0 18.0 +210.0 2.0 +213.0 2.0 +214.0 9.0 +215.0 26.0 +216.0 36.0 +217.0 8.0 +218.0 44.0 +219.0 9.0 +220.0 4.0 +221.0 2.0 +224.0 11.0 +225.0 34.0 +226.0 6.0 +227.0 11.0 +228.0 13.0 +229.0 36.0 +230.0 40.0 +231.0 9.0 +232.0 6.0 +233.0 2.0 +240.0 2.0 +242.0 12.0 +243.0 413.0 +244.0 95.0 +245.0 42.0 +246.0 22.0 +247.0 4.0 +255.0 2.0 +256.0 4.0 +257.0 6.0 +258.0 46.0 +259.0 10.0 +260.0 10.0 +261.0 85.0 +262.0 18.0 +263.0 9.0 +269.0 5.0 +270.0 7.0 +271.0 21.0 +272.0 22.0 +273.0 26.0 +274.0 484.0 +275.0 113.0 +276.0 47.0 +277.0 7.0 +278.0 3.0 +286.0 64.0 +287.0 84.0 +288.0 38.0 +289.0 14.0 +290.0 4.0 +295.0 2.0 +297.0 6.0 +299.0 83.0 +300.0 22.0 +301.0 10.0 +302.0 2.0 +313.0 2.0 +314.0 75.0 +315.0 39.0 +316.0 12.0 +317.0 5.0 +318.0 3.0 +333.0 12.0 +334.0 2.0 +345.0 16.0 +346.0 7.0 +347.0 4.0 +348.0 2.0 +371.0 2.0 +389.0 72.0 +390.0 24.0 +391.0 10.0 +392.0 2.0 +404.0 7.0 +405.0 2.0 + +RETENTIONINDEX: 1898.63 +INCHI: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +INCHIKEY: MBBOMCVGYCRMEA-UHFFFAOYSA-N +FORMULA: C16H27NOSi2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000691_A190012-101-xxx_NA_1898,63_TRUE_VAR5_ALK_Indole-3-ethanol, 1H- (2TMS) +NUM PEAKS: 271 +70.0 10.0 +72.0 28.0 +76.0 24.0 +77.0 30.0 +78.0 7.0 +79.0 4.0 +80.0 2.0 +81.0 2.0 +82.0 1.0 +83.0 5.0 +84.0 10.0 +85.0 6.0 +86.0 4.0 +87.0 9.0 +88.0 20.0 +89.0 30.0 +90.0 10.0 +91.0 13.0 +92.0 4.0 +93.0 7.0 +94.0 3.0 +95.0 2.0 +96.0 1.0 +97.0 1.0 +98.0 2.0 +99.0 3.0 +100.0 3.0 +101.0 13.0 +102.0 32.0 +103.0 44.0 +104.0 9.0 +105.0 17.0 +106.0 3.0 +107.0 3.0 +108.0 1.0 +109.0 1.0 +110.0 0.0 +111.0 1.0 +112.0 0.0 +113.0 5.0 +114.0 6.0 +115.0 96.0 +116.0 24.0 +117.0 29.0 +118.0 6.0 +119.0 13.0 +120.0 4.0 +121.0 2.0 +122.0 1.0 +123.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 1.0 +127.0 7.0 +128.0 20.0 +129.0 42.0 +130.0 56.0 +131.0 25.0 +132.0 11.0 +133.0 9.0 +134.0 8.0 +135.0 2.0 +136.0 1.0 +137.0 0.0 +138.0 1.0 +139.0 1.0 +140.0 5.0 +141.0 6.0 +142.0 33.0 +143.0 44.0 +144.0 29.0 +145.0 85.0 +146.0 20.0 +150.0 1.0 +151.0 0.0 +152.0 0.0 +153.0 1.0 +154.0 7.0 +155.0 4.0 +156.0 26.0 +157.0 7.0 +158.0 8.0 +159.0 8.0 +160.0 14.0 +161.0 3.0 +162.0 2.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 1.0 +168.0 2.0 +169.0 8.0 +170.0 26.0 +171.0 7.0 +172.0 21.0 +173.0 5.0 +174.0 8.0 +175.0 2.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 1.0 +181.0 0.0 +182.0 5.0 +183.0 2.0 +184.0 17.0 +185.0 7.0 +186.0 28.0 +187.0 8.0 +188.0 4.0 +189.0 2.0 +190.0 1.0 +191.0 0.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 1.0 +197.0 1.0 +198.0 6.0 +199.0 4.0 +200.0 33.0 +201.0 10.0 +202.0 1000.0 +203.0 202.0 +204.0 56.0 +205.0 7.0 +206.0 1.0 +207.0 0.0 +208.0 1.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 2.0 +213.0 3.0 +214.0 15.0 +215.0 14.0 +216.0 86.0 +217.0 17.0 +218.0 5.0 +219.0 1.0 +220.0 0.0 +221.0 0.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 1.0 +229.0 1.0 +230.0 3.0 +231.0 1.0 +232.0 3.0 +233.0 1.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 1.0 +257.0 0.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 1.0 +273.0 0.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 0.0 +280.0 0.0 +284.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 22.0 +291.0 6.0 +292.0 2.0 +293.0 0.0 +294.0 0.0 +297.0 0.0 +299.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 2.0 +304.0 3.0 +305.0 121.0 +306.0 35.0 +307.0 13.0 +308.0 2.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +357.0 0.0 +358.0 0.0 +360.0 0.0 +373.0 0.0 +408.0 0.0 +422.0 0.0 +424.0 0.0 +427.0 0.0 +435.0 0.0 +438.0 0.0 +453.0 0.0 +460.0 0.0 +475.0 0.0 +486.0 0.0 +501.0 0.0 +511.0 0.0 +514.0 0.0 +520.0 0.0 +526.0 0.0 +536.0 0.0 +541.0 0.0 +544.0 0.0 +550.0 0.0 +556.0 0.0 +561.0 0.0 +562.0 0.0 +571.0 0.0 +572.0 0.0 +575.0 0.0 +577.0 0.0 +580.0 0.0 +588.0 0.0 +593.0 0.0 +595.0 0.0 + +RETENTIONINDEX: 1899.05 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000040_A191001-101-xxx_NA_1899,05_TRUE_VAR5_ALK_Glucose (1MEOX) (5TMS) BP +NUM PEAKS: 106 +72.0 84.0 +76.0 27.0 +83.0 64.0 +86.0 15.0 +87.0 27.0 +88.0 25.0 +89.0 351.0 +90.0 31.0 +91.0 19.0 +97.0 32.0 +100.0 82.0 +101.0 87.0 +102.0 48.0 +103.0 965.0 +104.0 96.0 +105.0 105.0 +106.0 14.0 +113.0 22.0 +114.0 22.0 +115.0 36.0 +116.0 33.0 +117.0 413.0 +118.0 44.0 +119.0 59.0 +127.0 18.0 +128.0 14.0 +129.0 506.0 +130.0 81.0 +131.0 141.0 +132.0 24.0 +133.0 378.0 +134.0 51.0 +135.0 31.0 +142.0 13.0 +143.0 60.0 +145.0 22.0 +150.0 20.0 +154.0 59.0 +157.0 367.0 +158.0 62.0 +159.0 36.0 +160.0 654.0 +161.0 131.0 +162.0 39.0 +163.0 51.0 +169.0 25.0 +172.0 17.0 +173.0 19.0 +174.0 8.0 +175.0 25.0 +177.0 36.0 +178.0 10.0 +186.0 20.0 +187.0 11.0 +189.0 146.0 +190.0 46.0 +191.0 61.0 +192.0 10.0 +201.0 37.0 +202.0 10.0 +203.0 39.0 +204.0 130.0 +205.0 1000.0 +206.0 190.0 +207.0 103.0 +208.0 14.0 +214.0 26.0 +215.0 13.0 +216.0 13.0 +217.0 451.0 +218.0 93.0 +219.0 45.0 +220.0 14.0 +221.0 35.0 +229.0 135.0 +230.0 43.0 +231.0 36.0 +232.0 13.0 +233.0 67.0 +234.0 22.0 +235.0 40.0 +242.0 13.0 +243.0 12.0 +244.0 11.0 +245.0 13.0 +246.0 12.0 +247.0 9.0 +268.0 16.0 +274.0 14.0 +277.0 40.0 +278.0 16.0 +291.0 45.0 +292.0 20.0 +293.0 13.0 +300.0 11.0 +305.0 28.0 +306.0 12.0 +307.0 34.0 +308.0 9.0 +318.0 19.0 +319.0 893.0 +320.0 269.0 +321.0 130.0 +322.0 27.0 +323.0 13.0 +337.0 11.0 + +RETENTIONINDEX: 1902.42 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-DPYQTVNSSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000043_A191002-101-xxx_NA_1902,42_PRED_VAR5_ALK_Galactose (1MEOX) (5TMS) BP +NUM PEAKS: 120 +76.0 36.0 +83.0 62.0 +85.0 48.0 +86.0 15.0 +87.0 17.0 +88.0 20.0 +89.0 283.0 +90.0 24.0 +91.0 15.0 +96.0 17.0 +97.0 23.0 +99.0 26.0 +100.0 59.0 +101.0 65.0 +102.0 39.0 +103.0 856.0 +104.0 88.0 +105.0 87.0 +106.0 11.0 +111.0 12.0 +113.0 23.0 +114.0 19.0 +115.0 24.0 +116.0 29.0 +117.0 384.0 +118.0 41.0 +119.0 43.0 +126.0 9.0 +127.0 19.0 +128.0 10.0 +129.0 439.0 +130.0 72.0 +131.0 122.0 +132.0 25.0 +133.0 281.0 +134.0 39.0 +135.0 22.0 +141.0 10.0 +142.0 12.0 +143.0 54.0 +144.0 14.0 +145.0 17.0 +150.0 26.0 +151.0 11.0 +154.0 7.0 +157.0 307.0 +158.0 47.0 +159.0 33.0 +160.0 379.0 +161.0 85.0 +162.0 23.0 +163.0 42.0 +164.0 8.0 +169.0 22.0 +172.0 15.0 +173.0 17.0 +174.0 10.0 +175.0 26.0 +177.0 39.0 +178.0 11.0 +182.0 8.0 +186.0 14.0 +187.0 9.0 +189.0 133.0 +190.0 38.0 +191.0 69.0 +192.0 13.0 +200.0 5.0 +201.0 32.0 +202.0 9.0 +203.0 23.0 +204.0 137.0 +205.0 1000.0 +206.0 192.0 +207.0 94.0 +208.0 16.0 +214.0 26.0 +215.0 13.0 +216.0 17.0 +217.0 588.0 +218.0 123.0 +219.0 56.0 +220.0 13.0 +221.0 30.0 +229.0 122.0 +230.0 38.0 +231.0 37.0 +232.0 14.0 +233.0 46.0 +234.0 18.0 +235.0 32.0 +236.0 9.0 +243.0 12.0 +244.0 13.0 +245.0 12.0 +246.0 13.0 +247.0 16.0 +259.0 10.0 +262.0 11.0 +263.0 6.0 +268.0 14.0 +273.0 11.0 +274.0 13.0 +275.0 6.0 +277.0 44.0 +278.0 20.0 +291.0 51.0 +292.0 20.0 +300.0 14.0 +305.0 36.0 +306.0 18.0 +307.0 58.0 +308.0 18.0 +309.0 11.0 +319.0 953.0 +320.0 325.0 +321.0 163.0 +322.0 33.0 +323.0 11.0 +376.0 14.0 + +RETENTIONINDEX: 1897.25 +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 +INCHIKEY: GZCGUPFRVQAUEE-ZXXMMSQZSA-N +FORMULA: C22H55NO6Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000635_A191005-101-xxx_NA_1897,25_TRUE_VAR5_ALK_Idose (1MEOX) (5TMS) BP +NUM PEAKS: 194 +76.0 25.0 +85.0 15.0 +86.0 15.0 +87.0 26.0 +88.0 25.0 +89.0 416.0 +90.0 35.0 +91.0 17.0 +92.0 2.0 +93.0 1.0 +94.0 2.0 +95.0 2.0 +96.0 16.0 +97.0 21.0 +98.0 6.0 +99.0 20.0 +100.0 81.0 +101.0 91.0 +102.0 42.0 +103.0 1000.0 +104.0 95.0 +105.0 107.0 +106.0 13.0 +107.0 4.0 +109.0 2.0 +110.0 2.0 +111.0 14.0 +112.0 6.0 +113.0 19.0 +114.0 21.0 +115.0 32.0 +116.0 34.0 +117.0 451.0 +118.0 46.0 +119.0 52.0 +120.0 6.0 +121.0 3.0 +125.0 3.0 +126.0 12.0 +127.0 17.0 +128.0 11.0 +129.0 475.0 +130.0 81.0 +131.0 134.0 +132.0 23.0 +133.0 349.0 +134.0 44.0 +135.0 25.0 +136.0 3.0 +138.0 2.0 +139.0 1.0 +140.0 3.0 +141.0 7.0 +142.0 9.0 +143.0 59.0 +144.0 8.0 +145.0 17.0 +146.0 6.0 +150.0 11.0 +151.0 6.0 +152.0 2.0 +153.0 2.0 +154.0 6.0 +155.0 3.0 +156.0 4.0 +157.0 286.0 +158.0 46.0 +159.0 27.0 +160.0 453.0 +161.0 96.0 +162.0 24.0 +163.0 41.0 +164.0 6.0 +165.0 3.0 +168.0 3.0 +169.0 16.0 +170.0 6.0 +171.0 4.0 +172.0 14.0 +173.0 16.0 +174.0 6.0 +175.0 22.0 +176.0 4.0 +177.0 31.0 +178.0 9.0 +179.0 5.0 +180.0 4.0 +181.0 1.0 +182.0 6.0 +183.0 3.0 +184.0 2.0 +185.0 4.0 +186.0 14.0 +187.0 7.0 +188.0 7.0 +189.0 113.0 +190.0 33.0 +191.0 50.0 +192.0 10.0 +193.0 5.0 +196.0 3.0 +197.0 1.0 +198.0 1.0 +200.0 4.0 +201.0 23.0 +202.0 7.0 +203.0 16.0 +204.0 106.0 +205.0 706.0 +206.0 142.0 +207.0 72.0 +208.0 8.0 +209.0 2.0 +210.0 3.0 +214.0 21.0 +215.0 9.0 +216.0 8.0 +217.0 383.0 +218.0 79.0 +219.0 36.0 +220.0 6.0 +221.0 19.0 +222.0 4.0 +223.0 2.0 +228.0 2.0 +229.0 79.0 +230.0 24.0 +231.0 19.0 +232.0 7.0 +233.0 31.0 +234.0 10.0 +235.0 22.0 +236.0 5.0 +237.0 3.0 +238.0 1.0 +240.0 3.0 +241.0 2.0 +242.0 6.0 +243.0 9.0 +244.0 7.0 +245.0 9.0 +246.0 7.0 +247.0 9.0 +248.0 3.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +254.0 1.0 +256.0 3.0 +257.0 1.0 +258.0 1.0 +259.0 5.0 +260.0 2.0 +261.0 2.0 +262.0 4.0 +263.0 2.0 +265.0 3.0 +268.0 8.0 +269.0 4.0 +270.0 2.0 +273.0 5.0 +274.0 6.0 +275.0 2.0 +277.0 17.0 +278.0 7.0 +279.0 3.0 +291.0 22.0 +292.0 6.0 +293.0 2.0 +300.0 4.0 +302.0 2.0 +304.0 3.0 +305.0 12.0 +306.0 8.0 +307.0 17.0 +308.0 5.0 +309.0 2.0 +318.0 15.0 +319.0 420.0 +320.0 130.0 +321.0 61.0 +322.0 11.0 +323.0 2.0 +331.0 2.0 +332.0 2.0 +333.0 1.0 +337.0 3.0 +338.0 1.0 +344.0 1.0 +347.0 2.0 +365.0 3.0 +376.0 2.0 +432.0 3.0 + +RETENTIONINDEX: 0.0 +INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N +FORMULA: C14H29N5Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000095_A191010-101-xxx_NA_0_FALSE_VAR5_ALK_Adenine (3TMS) (Derivate not found) +NUM PEAKS: 163 +85.0 55.0 +86.0 29.0 +87.0 8.0 +89.0 1.0 +95.0 3.0 +97.0 8.0 +98.0 17.0 +99.0 57.0 +100.0 110.0 +101.0 14.0 +102.0 11.0 +103.0 1.0 +105.0 1.0 +110.0 2.0 +111.0 41.0 +112.0 9.0 +113.0 22.0 +114.0 13.0 +115.0 10.0 +116.0 20.0 +117.0 1.0 +121.0 2.0 +123.0 7.0 +124.0 3.0 +125.0 6.0 +126.0 6.0 +127.0 8.0 +128.0 3.0 +129.0 4.0 +130.0 139.0 +131.0 20.0 +132.0 10.0 +136.0 1.0 +138.0 28.0 +139.0 7.0 +140.0 14.0 +141.0 24.0 +142.0 10.0 +143.0 2.0 +144.0 2.0 +146.0 7.0 +151.0 2.0 +152.0 6.0 +153.0 4.0 +154.0 3.0 +155.0 6.0 +156.0 9.0 +157.0 17.0 +158.0 3.0 +159.0 1.0 +164.0 3.0 +165.0 15.0 +166.0 3.0 +167.0 29.0 +168.0 12.0 +169.0 3.0 +171.0 21.0 +172.0 8.0 +176.0 1.0 +178.0 1.0 +179.0 1.0 +180.0 7.0 +181.0 4.0 +182.0 2.0 +183.0 37.0 +184.0 5.0 +190.0 1.0 +191.0 4.0 +192.0 41.0 +193.0 5.0 +194.0 20.0 +195.0 3.0 +196.0 4.0 +197.0 2.0 +203.0 1.0 +206.0 32.0 +207.0 13.0 +208.0 1.0 +210.0 2.0 +212.0 1.0 +218.0 4.0 +221.0 33.0 +222.0 10.0 +223.0 1.0 +231.0 2.0 +232.0 2.0 +234.0 1.0 +235.0 1.0 +236.0 6.0 +237.0 29.0 +238.0 7.0 +239.0 1.0 +247.0 1.0 +248.0 63.0 +249.0 15.0 +250.0 5.0 +251.0 9.0 +252.0 5.0 +253.0 1.0 +254.0 2.0 +262.0 3.0 +263.0 12.0 +264.0 162.0 +265.0 35.0 +266.0 10.0 +272.0 1.0 +277.0 1.0 +278.0 53.0 +279.0 31.0 +280.0 8.0 +281.0 1.0 +286.0 1.0 +293.0 2.0 +294.0 1.0 +298.0 1.0 +302.0 1.0 +306.0 8.0 +307.0 7.0 +308.0 4.0 +309.0 62.0 +310.0 66.0 +311.0 22.0 +312.0 5.0 +320.0 10.0 +321.0 4.0 +322.0 5.0 +324.0 1.0 +325.0 3.0 +330.0 1.0 +334.0 6.0 +335.0 49.0 +336.0 1000.0 +337.0 340.0 +338.0 153.0 +339.0 30.0 +340.0 10.0 +341.0 3.0 +342.0 2.0 +343.0 1.0 +344.0 1.0 +345.0 5.0 +346.0 1.0 +348.0 3.0 +350.0 9.0 +351.0 51.0 +352.0 17.0 +353.0 8.0 +354.0 2.0 +358.0 2.0 +359.0 4.0 +361.0 1.0 +363.0 1.0 +371.0 3.0 +391.0 1.0 +392.0 1.0 +403.0 1.0 +444.0 1.0 +449.0 1.0 +450.0 1.0 +454.0 1.0 +464.0 2.0 +472.0 1.0 +482.0 2.0 + +RETENTIONINDEX: 1918.78 +INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) +INCHIKEY: KSEBMYQBYZTDHS-UHFFFAOYSA-N +FORMULA: C16H26O4Si2 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000009_A192002-101-xxx_NA_1918,78_TRUE_VAR5_ALK_Ferulic acid, cis- (2TMS) +NUM PEAKS: 119 +72.0 161.0 +76.0 288.0 +77.0 351.0 +78.0 65.0 +83.0 98.0 +87.0 65.0 +88.0 204.0 +89.0 652.0 +90.0 105.0 +91.0 172.0 +92.0 37.0 +93.0 37.0 +95.0 32.0 +101.0 55.0 +102.0 195.0 +103.0 156.0 +104.0 59.0 +105.0 121.0 +107.0 50.0 +109.0 43.0 +115.0 245.0 +116.0 102.0 +117.0 346.0 +118.0 136.0 +119.0 138.0 +120.0 24.0 +121.0 39.0 +128.0 29.0 +129.0 56.0 +130.0 48.0 +131.0 138.0 +132.0 42.0 +133.0 174.0 +134.0 35.0 +135.0 162.0 +136.0 28.0 +137.0 76.0 +139.0 109.0 +142.0 19.0 +143.0 49.0 +144.0 16.0 +145.0 290.0 +146.0 106.0 +150.0 29.0 +151.0 24.0 +154.0 126.0 +159.0 53.0 +160.0 273.0 +161.0 187.0 +162.0 49.0 +163.0 120.0 +164.0 23.0 +165.0 31.0 +166.0 29.0 +173.0 71.0 +174.0 36.0 +175.0 363.0 +176.0 79.0 +177.0 68.0 +178.0 23.0 +179.0 269.0 +180.0 54.0 +181.0 20.0 +187.0 23.0 +188.0 38.0 +189.0 102.0 +190.0 218.0 +191.0 353.0 +192.0 173.0 +193.0 71.0 +203.0 218.0 +204.0 92.0 +205.0 111.0 +206.0 39.0 +207.0 159.0 +209.0 106.0 +210.0 16.0 +218.0 253.0 +219.0 446.0 +220.0 99.0 +221.0 192.0 +222.0 70.0 +223.0 47.0 +232.0 31.0 +233.0 100.0 +234.0 34.0 +235.0 28.0 +236.0 18.0 +247.0 31.0 +248.0 16.0 +249.0 867.0 +250.0 194.0 +251.0 74.0 +252.0 11.0 +263.0 36.0 +264.0 55.0 +265.0 72.0 +266.0 20.0 +279.0 222.0 +280.0 69.0 +293.0 707.0 +294.0 215.0 +295.0 93.0 +296.0 20.0 +307.0 39.0 +308.0 804.0 +309.0 271.0 +310.0 94.0 +311.0 25.0 +322.0 15.0 +323.0 780.0 +324.0 268.0 +325.0 113.0 +326.0 28.0 +337.0 36.0 +338.0 1000.0 +339.0 310.0 +340.0 112.0 +341.0 92.0 + +RETENTIONINDEX: 1913.61 +INCHI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +INCHIKEY: KDXKERNSBIXSRK-YFKPBYRVSA-N +FORMULA: C18H46N2O2Si4 +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000014_A192003-101-xxx_NA_1913,61_TRUE_VAR5_ALK_Lysine (4TMS) +NUM PEAKS: 142 +70.0 20.0 +71.0 31.0 +72.0 44.0 +76.0 11.0 +77.0 15.0 +80.0 5.0 +81.0 6.0 +82.0 35.0 +83.0 11.0 +84.0 47.0 +85.0 33.0 +86.0 248.0 +87.0 34.0 +88.0 131.0 +89.0 18.0 +90.0 8.0 +94.0 9.0 +95.0 4.0 +96.0 4.0 +97.0 6.0 +98.0 25.0 +99.0 23.0 +100.0 274.0 +101.0 41.0 +102.0 79.0 +103.0 39.0 +104.0 8.0 +105.0 7.0 +110.0 8.0 +111.0 6.0 +112.0 65.0 +113.0 21.0 +114.0 82.0 +115.0 108.0 +116.0 39.0 +117.0 67.0 +118.0 12.0 +119.0 14.0 +124.0 8.0 +126.0 29.0 +127.0 8.0 +128.0 361.0 +129.0 69.0 +130.0 111.0 +131.0 80.0 +132.0 51.0 +133.0 73.0 +134.0 14.0 +135.0 6.0 +138.0 7.0 +139.0 5.0 +140.0 61.0 +141.0 12.0 +142.0 42.0 +143.0 14.0 +144.0 14.0 +145.0 8.0 +146.0 56.0 +150.0 6.0 +151.0 20.0 +152.0 5.0 +154.0 93.0 +155.0 35.0 +156.0 896.0 +157.0 136.0 +158.0 56.0 +159.0 10.0 +160.0 33.0 +161.0 10.0 +162.0 5.0 +166.0 12.0 +167.0 7.0 +168.0 10.0 +169.0 5.0 +170.0 10.0 +171.0 4.0 +172.0 37.0 +174.0 1000.0 +175.0 196.0 +176.0 91.0 +177.0 12.0 +184.0 9.0 +185.0 3.0 +186.0 36.0 +187.0 10.0 +188.0 16.0 +189.0 18.0 +190.0 7.0 +191.0 27.0 +192.0 4.0 +198.0 5.0 +200.0 102.0 +201.0 23.0 +202.0 41.0 +203.0 12.0 +204.0 9.0 +205.0 61.0 +212.0 8.0 +213.0 10.0 +214.0 42.0 +215.0 16.0 +216.0 19.0 +217.0 14.0 +218.0 58.0 +219.0 21.0 +220.0 15.0 +221.0 9.0 +227.0 5.0 +228.0 90.0 +229.0 26.0 +230.0 272.0 +231.0 57.0 +232.0 31.0 +233.0 7.0 +240.0 9.0 +241.0 10.0 +243.0 5.0 +244.0 8.0 +246.0 5.0 +255.0 7.0 +256.0 6.0 +257.0 3.0 +258.0 8.0 +259.0 5.0 +260.0 6.0 +272.0 13.0 +273.0 21.0 +274.0 9.0 +275.0 6.0 +317.0 339.0 +318.0 112.0 +319.0 53.0 +320.0 10.0 +329.0 31.0 +330.0 12.0 +331.0 5.0 +391.0 5.0 +419.0 9.0 +420.0 4.0 +434.0 36.0 +435.0 16.0 +436.0 8.0 + +RETENTIONINDEX: 1914.92 +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 +INCHIKEY: SXZYCXMUPBBULW-SKNVOMKLSA-N +FORMULA: C18H42O6Si4 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000640_A192004-101-xxx_NA_1914,92_PRED_VAR5_ALK_Gulonic acid-1,4-lactone (4TMS) +NUM PEAKS: 174 +70.0 39.0 +71.0 116.0 +72.0 134.0 +76.0 55.0 +77.0 76.0 +79.0 18.0 +81.0 331.0 +82.0 21.0 +83.0 32.0 +85.0 81.0 +86.0 13.0 +87.0 56.0 +88.0 26.0 +89.0 120.0 +90.0 12.0 +91.0 12.0 +95.0 25.0 +96.0 7.0 +97.0 235.0 +98.0 22.0 +99.0 61.0 +100.0 10.0 +101.0 151.0 +102.0 105.0 +103.0 842.0 +104.0 88.0 +105.0 56.0 +106.0 6.0 +107.0 12.0 +111.0 42.0 +112.0 8.0 +113.0 45.0 +114.0 8.0 +115.0 74.0 +116.0 76.0 +117.0 359.0 +118.0 42.0 +119.0 76.0 +120.0 7.0 +121.0 6.0 +125.0 18.0 +126.0 6.0 +127.0 35.0 +128.0 8.0 +129.0 501.0 +130.0 103.0 +131.0 213.0 +132.0 39.0 +133.0 531.0 +134.0 80.0 +135.0 62.0 +136.0 6.0 +137.0 6.0 +141.0 19.0 +142.0 37.0 +143.0 163.0 +144.0 24.0 +145.0 30.0 +146.0 6.0 +150.0 32.0 +151.0 22.0 +153.0 37.0 +154.0 7.0 +155.0 70.0 +156.0 21.0 +157.0 96.0 +158.0 16.0 +159.0 22.0 +161.0 17.0 +163.0 18.0 +169.0 87.0 +170.0 19.0 +171.0 56.0 +172.0 8.0 +173.0 21.0 +174.0 6.0 +175.0 34.0 +176.0 7.0 +177.0 41.0 +178.0 7.0 +179.0 6.0 +185.0 8.0 +187.0 9.0 +189.0 503.0 +190.0 104.0 +191.0 182.0 +192.0 31.0 +193.0 48.0 +194.0 7.0 +195.0 5.0 +197.0 50.0 +198.0 8.0 +199.0 14.0 +201.0 22.0 +202.0 21.0 +203.0 55.0 +204.0 449.0 +205.0 262.0 +206.0 73.0 +207.0 48.0 +208.0 7.0 +209.0 5.0 +215.0 58.0 +216.0 31.0 +217.0 1000.0 +218.0 216.0 +219.0 333.0 +220.0 91.0 +221.0 87.0 +222.0 21.0 +223.0 7.0 +227.0 19.0 +228.0 5.0 +229.0 47.0 +230.0 101.0 +231.0 66.0 +232.0 19.0 +233.0 15.0 +241.0 6.0 +242.0 6.0 +243.0 304.0 +244.0 80.0 +245.0 106.0 +246.0 52.0 +247.0 21.0 +248.0 7.0 +257.0 12.0 +258.0 15.0 +259.0 31.0 +260.0 8.0 +261.0 7.0 +262.0 23.0 +263.0 7.0 +265.0 19.0 +266.0 6.0 +269.0 7.0 +271.0 79.0 +272.0 18.0 +273.0 13.0 +277.0 7.0 +286.0 5.0 +291.0 19.0 +292.0 34.0 +293.0 11.0 +294.0 5.0 +304.0 11.0 +305.0 130.0 +306.0 50.0 +307.0 28.0 +308.0 7.0 +317.0 28.0 +318.0 37.0 +319.0 36.0 +320.0 14.0 +331.0 24.0 +332.0 58.0 +333.0 168.0 +334.0 94.0 +335.0 77.0 +336.0 27.0 +337.0 8.0 +348.0 61.0 +349.0 25.0 +350.0 12.0 +361.0 93.0 +362.0 33.0 +363.0 29.0 +364.0 7.0 +451.0 13.0 +452.0 8.0 +466.0 62.0 +467.0 37.0 +468.0 17.0 +469.0 7.0 + +RETENTIONINDEX: 1914.53 +INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +INCHIKEY: HNDVDQJCIGZPNO-YFKPBYRVSA-N +FORMULA: C15H33N3O2Si3 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000039_A192006-101-xxx_NA_1914,53_TRUE_VAR5_ALK_Histidine (3TMS) +NUM PEAKS: 121 +70.0 16.0 +71.0 9.0 +72.0 35.0 +76.0 9.0 +77.0 18.0 +78.0 2.0 +79.0 9.0 +80.0 2.0 +81.0 34.0 +82.0 54.0 +83.0 25.0 +84.0 30.0 +85.0 15.0 +86.0 12.0 +87.0 5.0 +93.0 3.0 +95.0 3.0 +96.0 5.0 +97.0 4.0 +98.0 11.0 +99.0 4.0 +100.0 82.0 +101.0 13.0 +102.0 6.0 +103.0 6.0 +105.0 1.0 +109.0 2.0 +110.0 9.0 +111.0 6.0 +112.0 16.0 +113.0 3.0 +114.0 2.0 +115.0 4.0 +116.0 3.0 +117.0 7.0 +118.0 2.0 +119.0 4.0 +120.0 2.0 +121.0 1.0 +123.0 2.0 +124.0 3.0 +125.0 3.0 +126.0 13.0 +127.0 3.0 +128.0 4.0 +129.0 2.0 +130.0 11.0 +131.0 13.0 +132.0 21.0 +133.0 15.0 +134.0 3.0 +135.0 2.0 +136.0 1.0 +137.0 2.0 +138.0 2.0 +139.0 7.0 +140.0 2.0 +141.0 2.0 +142.0 1.0 +144.0 2.0 +146.0 1.0 +150.0 4.0 +151.0 3.0 +152.0 1.0 +153.0 44.0 +154.0 1000.0 +155.0 233.0 +156.0 60.0 +157.0 8.0 +158.0 3.0 +159.0 3.0 +160.0 3.0 +163.0 2.0 +165.0 2.0 +166.0 20.0 +167.0 8.0 +168.0 2.0 +172.0 1.0 +174.0 5.0 +180.0 2.0 +181.0 2.0 +182.0 34.0 +183.0 8.0 +184.0 3.0 +190.0 1.0 +192.0 2.0 +193.0 1.0 +194.0 1.0 +202.0 1.0 +203.0 3.0 +211.0 2.0 +218.0 55.0 +219.0 10.0 +220.0 7.0 +225.0 3.0 +226.0 16.0 +227.0 5.0 +228.0 2.0 +238.0 35.0 +239.0 10.0 +240.0 4.0 +241.0 1.0 +252.0 1.0 +253.0 2.0 +254.0 208.0 +255.0 50.0 +256.0 20.0 +257.0 12.0 +258.0 2.0 +266.0 8.0 +267.0 2.0 +268.0 1.0 +328.0 6.0 +329.0 2.0 +330.0 1.0 +338.0 2.0 +356.0 17.0 +357.0 6.0 +358.0 2.0 +371.0 6.0 +372.0 2.0 + +RETENTIONINDEX: 1919.43 +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +FORMULA: C24H62O6Si6 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000055_A193001-101-xxx_NA_1919,43_TRUE_VAR5_ALK_Sorbitol (6TMS) +NUM PEAKS: 123 +70.0 10.0 +71.0 13.0 +72.0 82.0 +76.0 23.0 +81.0 16.0 +83.0 49.0 +85.0 15.0 +87.0 31.0 +88.0 22.0 +89.0 123.0 +90.0 11.0 +91.0 19.0 +97.0 29.0 +99.0 15.0 +101.0 99.0 +102.0 21.0 +103.0 1000.0 +104.0 95.0 +105.0 49.0 +111.0 12.0 +113.0 23.0 +115.0 27.0 +116.0 38.0 +117.0 505.0 +118.0 54.0 +119.0 41.0 +127.0 12.0 +129.0 368.0 +130.0 55.0 +131.0 124.0 +132.0 20.0 +133.0 257.0 +134.0 38.0 +135.0 27.0 +141.0 10.0 +142.0 6.0 +143.0 77.0 +144.0 8.0 +145.0 20.0 +150.0 19.0 +151.0 8.0 +155.0 20.0 +157.0 299.0 +158.0 45.0 +159.0 27.0 +161.0 14.0 +163.0 29.0 +164.0 5.0 +169.0 22.0 +173.0 5.0 +175.0 40.0 +176.0 8.0 +177.0 22.0 +183.0 42.0 +184.0 7.0 +185.0 5.0 +189.0 188.0 +190.0 52.0 +191.0 165.0 +192.0 32.0 +193.0 17.0 +201.0 7.0 +202.0 16.0 +203.0 26.0 +204.0 204.0 +205.0 876.0 +206.0 178.0 +207.0 98.0 +208.0 14.0 +215.0 9.0 +217.0 921.0 +218.0 228.0 +219.0 93.0 +220.0 19.0 +221.0 54.0 +222.0 12.0 +223.0 7.0 +229.0 108.0 +230.0 37.0 +231.0 96.0 +232.0 24.0 +233.0 20.0 +239.0 6.0 +243.0 12.0 +247.0 29.0 +255.0 42.0 +256.0 11.0 +257.0 16.0 +259.0 29.0 +260.0 7.0 +265.0 15.0 +277.0 56.0 +278.0 27.0 +279.0 13.0 +280.0 6.0 +291.0 37.0 +292.0 13.0 +293.0 6.0 +305.0 48.0 +306.0 26.0 +307.0 168.0 +308.0 52.0 +309.0 23.0 +317.0 6.0 +318.0 26.0 +319.0 820.0 +320.0 257.0 +321.0 124.0 +322.0 27.0 +323.0 6.0 +329.0 6.0 +331.0 63.0 +332.0 20.0 +333.0 12.0 +345.0 46.0 +346.0 16.0 +347.0 9.0 +409.0 9.0 +419.0 19.0 +420.0 9.0 +421.0 31.0 +422.0 13.0 +423.0 6.0 + +RETENTIONINDEX: 1913.17 +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +FORMULA: C24H62O6Si6 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000687_A193002-101-xxx_NA_1913,17_TRUE_VAR5_ALK_Mannitol (6TMS) +NUM PEAKS: 118 +70.0 11.0 +71.0 41.0 +76.0 16.0 +81.0 12.0 +83.0 58.0 +85.0 18.0 +87.0 134.0 +88.0 34.0 +89.0 117.0 +90.0 11.0 +97.0 33.0 +99.0 16.0 +101.0 95.0 +103.0 906.0 +104.0 85.0 +105.0 42.0 +111.0 12.0 +113.0 22.0 +115.0 25.0 +116.0 33.0 +117.0 555.0 +118.0 52.0 +119.0 40.0 +127.0 11.0 +129.0 407.0 +130.0 54.0 +131.0 139.0 +132.0 20.0 +133.0 261.0 +134.0 38.0 +135.0 23.0 +141.0 9.0 +142.0 5.0 +143.0 67.0 +144.0 11.0 +145.0 25.0 +150.0 18.0 +151.0 9.0 +155.0 19.0 +157.0 334.0 +158.0 48.0 +159.0 25.0 +161.0 15.0 +163.0 26.0 +167.0 5.0 +169.0 19.0 +173.0 14.0 +175.0 31.0 +176.0 6.0 +177.0 16.0 +183.0 39.0 +184.0 5.0 +185.0 11.0 +189.0 187.0 +190.0 48.0 +191.0 156.0 +192.0 28.0 +193.0 16.0 +201.0 8.0 +202.0 5.0 +203.0 23.0 +204.0 194.0 +205.0 919.0 +206.0 183.0 +207.0 106.0 +208.0 14.0 +215.0 10.0 +217.0 928.0 +218.0 194.0 +219.0 89.0 +220.0 15.0 +221.0 53.0 +222.0 11.0 +223.0 7.0 +229.0 116.0 +230.0 39.0 +231.0 79.0 +232.0 16.0 +233.0 10.0 +239.0 6.0 +243.0 17.0 +247.0 5.0 +255.0 42.0 +256.0 11.0 +257.0 13.0 +259.0 26.0 +260.0 6.0 +265.0 12.0 +273.0 9.0 +277.0 58.0 +278.0 23.0 +279.0 12.0 +291.0 46.0 +292.0 15.0 +293.0 9.0 +305.0 55.0 +306.0 27.0 +307.0 167.0 +308.0 48.0 +309.0 22.0 +319.0 1000.0 +320.0 315.0 +321.0 149.0 +322.0 31.0 +323.0 10.0 +329.0 6.0 +331.0 66.0 +332.0 21.0 +333.0 10.0 +345.0 52.0 +346.0 18.0 +347.0 10.0 +409.0 5.0 +419.0 19.0 +420.0 9.0 +421.0 32.0 +422.0 12.0 +423.0 6.0 + +RETENTIONINDEX: 1928.52 +INCHI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 +INCHIKEY: FLIACVVOZYBSBS-UHFFFAOYSA-N +FORMULA: C17H34O2 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000689_A193009-101-xxx_NA_1928,52_TRUE_VAR5_ALK_Hexadecanoic acid methyl ester (FAME MIX) +NUM PEAKS: 72 +70.0 33.0 +71.0 73.0 +72.0 6.0 +76.0 16.0 +77.0 7.0 +78.0 2.0 +79.0 18.0 +80.0 4.0 +81.0 37.0 +82.0 15.0 +83.0 115.0 +84.0 45.0 +85.0 34.0 +86.0 3.0 +87.0 1000.0 +88.0 84.0 +89.0 6.0 +91.0 3.0 +93.0 12.0 +94.0 3.0 +95.0 27.0 +96.0 11.0 +97.0 84.0 +98.0 37.0 +99.0 9.0 +100.0 4.0 +101.0 94.0 +102.0 11.0 +107.0 8.0 +109.0 12.0 +110.0 5.0 +111.0 27.0 +112.0 7.0 +113.0 5.0 +115.0 39.0 +116.0 13.0 +121.0 7.0 +123.0 6.0 +124.0 3.0 +125.0 13.0 +126.0 2.0 +127.0 2.0 +129.0 91.0 +130.0 18.0 +135.0 6.0 +137.0 3.0 +139.0 6.0 +140.0 1.0 +143.0 205.0 +144.0 21.0 +145.0 2.0 +153.0 2.0 +157.0 32.0 +158.0 6.0 +163.0 1.0 +171.0 57.0 +172.0 9.0 +185.0 56.0 +186.0 7.0 +199.0 48.0 +200.0 6.0 +213.0 22.0 +214.0 4.0 +227.0 92.0 +228.0 15.0 +229.0 2.0 +239.0 36.0 +240.0 6.0 +241.0 24.0 +242.0 4.0 +270.0 47.0 +271.0 7.0 + +RETENTIONINDEX: 1919.49 +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +FORMULA: C13H28N2O4Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000670_A193014-101-xxx_NA_1919,49_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (2TMS) +NUM PEAKS: 177 +70.0 10.0 +71.0 14.0 +72.0 58.0 +76.0 45.0 +77.0 29.0 +78.0 1.0 +80.0 3.0 +81.0 5.0 +82.0 66.0 +83.0 82.0 +84.0 169.0 +85.0 20.0 +86.0 15.0 +87.0 15.0 +88.0 7.0 +89.0 13.0 +90.0 90.0 +91.0 23.0 +92.0 5.0 +93.0 2.0 +94.0 5.0 +95.0 3.0 +96.0 2.0 +97.0 33.0 +98.0 33.0 +99.0 236.0 +100.0 61.0 +101.0 13.0 +102.0 11.0 +103.0 27.0 +104.0 4.0 +105.0 2.0 +107.0 5.0 +108.0 3.0 +109.0 2.0 +110.0 3.0 +111.0 10.0 +112.0 34.0 +113.0 26.0 +114.0 18.0 +115.0 92.0 +116.0 241.0 +117.0 46.0 +118.0 18.0 +119.0 5.0 +124.0 2.0 +125.0 60.0 +126.0 104.0 +127.0 14.0 +128.0 170.0 +129.0 39.0 +130.0 58.0 +131.0 220.0 +132.0 135.0 +133.0 64.0 +134.0 13.0 +135.0 7.0 +136.0 1.0 +138.0 2.0 +139.0 27.0 +140.0 30.0 +141.0 6.0 +142.0 38.0 +143.0 15.0 +144.0 435.0 +145.0 65.0 +146.0 51.0 +150.0 7.0 +151.0 12.0 +152.0 3.0 +153.0 24.0 +154.0 11.0 +155.0 353.0 +156.0 1000.0 +157.0 196.0 +158.0 288.0 +159.0 39.0 +160.0 29.0 +161.0 5.0 +162.0 1.0 +166.0 1.0 +167.0 2.0 +168.0 13.0 +169.0 3.0 +170.0 9.0 +171.0 22.0 +172.0 21.0 +173.0 114.0 +174.0 32.0 +175.0 8.0 +176.0 2.0 +177.0 1.0 +181.0 5.0 +182.0 33.0 +183.0 12.0 +184.0 53.0 +185.0 34.0 +186.0 81.0 +187.0 12.0 +188.0 13.0 +189.0 204.0 +190.0 30.0 +191.0 10.0 +192.0 1.0 +197.0 24.0 +198.0 34.0 +199.0 25.0 +200.0 25.0 +201.0 12.0 +202.0 124.0 +203.0 55.0 +204.0 13.0 +205.0 4.0 +206.0 10.0 +207.0 3.0 +208.0 1.0 +209.0 4.0 +210.0 1.0 +213.0 1.0 +214.0 17.0 +215.0 696.0 +216.0 128.0 +217.0 40.0 +218.0 8.0 +219.0 1.0 +224.0 1.0 +225.0 8.0 +226.0 3.0 +227.0 27.0 +228.0 31.0 +229.0 29.0 +230.0 236.0 +231.0 49.0 +232.0 21.0 +233.0 3.0 +240.0 1.0 +241.0 1.0 +242.0 31.0 +243.0 10.0 +244.0 6.0 +245.0 2.0 +246.0 11.0 +247.0 7.0 +248.0 2.0 +256.0 1.0 +257.0 2.0 +258.0 50.0 +259.0 11.0 +260.0 5.0 +261.0 11.0 +262.0 2.0 +263.0 1.0 +271.0 8.0 +272.0 32.0 +273.0 9.0 +274.0 21.0 +275.0 14.0 +276.0 33.0 +277.0 7.0 +278.0 3.0 +288.0 1.0 +289.0 37.0 +290.0 11.0 +291.0 4.0 +292.0 1.0 +295.0 2.0 +299.0 28.0 +300.0 51.0 +301.0 13.0 +302.0 5.0 +314.0 2.0 +317.0 49.0 +318.0 11.0 +319.0 5.0 +332.0 10.0 +333.0 2.0 +334.0 1.0 + +RETENTIONINDEX: 1936.78 +INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N +FORMULA: C10H16N4O2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001025_A193019-101-xxx_NA_1936,78_TRUE_VAR5_ALK_Theophylline (1TMS) +NUM PEAKS: 167 +70.0 139.0 +71.0 32.0 +72.0 146.0 +76.0 25.0 +77.0 22.0 +78.0 12.0 +79.0 40.0 +80.0 55.0 +81.0 123.0 +82.0 47.0 +83.0 58.0 +84.0 506.0 +85.0 80.0 +86.0 107.0 +87.0 49.0 +88.0 31.0 +89.0 9.0 +90.0 5.0 +91.0 92.0 +92.0 11.0 +93.0 78.0 +94.0 294.0 +95.0 101.0 +96.0 39.0 +97.0 42.0 +98.0 92.0 +99.0 64.0 +100.0 166.0 +101.0 25.0 +102.0 58.0 +103.0 8.0 +104.0 20.0 +105.0 5.0 +106.0 22.0 +107.0 47.0 +108.0 70.0 +109.0 27.0 +110.0 31.0 +111.0 87.0 +112.0 35.0 +113.0 60.0 +114.0 22.0 +115.0 14.0 +116.0 10.0 +117.0 2.0 +118.0 16.0 +119.0 26.0 +120.0 45.0 +121.0 35.0 +122.0 77.0 +123.0 70.0 +124.0 40.0 +125.0 90.0 +126.0 38.0 +127.0 24.0 +128.0 7.0 +129.0 4.0 +130.0 5.0 +131.0 1.0 +132.0 2.0 +133.0 10.0 +134.0 15.0 +135.0 450.0 +136.0 83.0 +137.0 27.0 +138.0 26.0 +139.0 138.0 +140.0 67.0 +141.0 65.0 +142.0 10.0 +143.0 4.0 +144.0 1.0 +145.0 0.0 +146.0 0.0 +150.0 42.0 +151.0 25.0 +152.0 154.0 +153.0 39.0 +154.0 42.0 +155.0 19.0 +156.0 4.0 +157.0 1.0 +159.0 0.0 +160.0 0.0 +161.0 7.0 +162.0 5.0 +163.0 27.0 +164.0 9.0 +165.0 11.0 +166.0 50.0 +167.0 80.0 +168.0 26.0 +169.0 10.0 +170.0 3.0 +171.0 0.0 +174.0 0.0 +175.0 0.0 +176.0 2.0 +177.0 20.0 +178.0 171.0 +179.0 45.0 +180.0 87.0 +181.0 51.0 +182.0 63.0 +183.0 14.0 +184.0 4.0 +185.0 1.0 +189.0 1.0 +191.0 7.0 +192.0 5.0 +193.0 22.0 +194.0 35.0 +195.0 23.0 +196.0 20.0 +197.0 10.0 +198.0 3.0 +199.0 0.0 +205.0 2.0 +206.0 2.0 +207.0 78.0 +209.0 180.0 +210.0 59.0 +211.0 16.0 +212.0 4.0 +213.0 0.0 +215.0 0.0 +216.0 0.0 +218.0 1.0 +219.0 4.0 +220.0 1.0 +221.0 13.0 +222.0 9.0 +223.0 100.0 +224.0 21.0 +225.0 7.0 +226.0 1.0 +227.0 1.0 +228.0 1.0 +229.0 1.0 +230.0 1.0 +231.0 0.0 +233.0 1.0 +234.0 2.0 +235.0 10.0 +236.0 81.0 +237.0 1000.0 +238.0 169.0 +239.0 52.0 +240.0 5.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 2.0 +245.0 1.0 +246.0 1.0 +248.0 2.0 +249.0 1.0 +251.0 54.0 +252.0 691.0 +253.0 146.0 +254.0 43.0 +255.0 6.0 +256.0 1.0 +258.0 0.0 +259.0 0.0 +271.0 0.0 +295.0 0.0 + +RETENTIONINDEX: 1924.07 +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +FORMULA: C24H62O6Si6 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000056_A194001-101-xxx_NA_1924,07_TRUE_VAR5_ALK_Galactitol (6TMS) +NUM PEAKS: 146 +70.0 8.0 +71.0 8.0 +72.0 61.0 +76.0 12.0 +81.0 22.0 +83.0 25.0 +84.0 16.0 +85.0 10.0 +87.0 54.0 +88.0 27.0 +89.0 142.0 +90.0 15.0 +97.0 36.0 +98.0 6.0 +99.0 24.0 +101.0 58.0 +102.0 12.0 +103.0 829.0 +104.0 79.0 +105.0 38.0 +111.0 8.0 +112.0 5.0 +113.0 54.0 +114.0 12.0 +115.0 63.0 +116.0 24.0 +117.0 315.0 +118.0 31.0 +119.0 27.0 +127.0 12.0 +129.0 211.0 +130.0 28.0 +131.0 73.0 +132.0 12.0 +133.0 147.0 +134.0 24.0 +135.0 15.0 +141.0 12.0 +142.0 4.0 +143.0 49.0 +144.0 6.0 +145.0 30.0 +146.0 7.0 +150.0 11.0 +151.0 5.0 +153.0 4.0 +155.0 14.0 +156.0 8.0 +157.0 157.0 +158.0 14.0 +159.0 11.0 +161.0 13.0 +162.0 3.0 +163.0 15.0 +167.0 3.0 +169.0 18.0 +170.0 10.0 +173.0 22.0 +175.0 21.0 +176.0 4.0 +177.0 11.0 +183.0 25.0 +184.0 4.0 +185.0 5.0 +189.0 102.0 +190.0 30.0 +191.0 139.0 +192.0 26.0 +193.0 12.0 +201.0 4.0 +202.0 3.0 +203.0 13.0 +204.0 204.0 +205.0 470.0 +206.0 98.0 +207.0 48.0 +208.0 7.0 +212.0 3.0 +213.0 4.0 +214.0 1.0 +215.0 8.0 +216.0 4.0 +217.0 1000.0 +218.0 244.0 +219.0 99.0 +220.0 17.0 +221.0 33.0 +222.0 8.0 +223.0 5.0 +229.0 46.0 +230.0 18.0 +231.0 82.0 +232.0 17.0 +233.0 7.0 +239.0 4.0 +243.0 31.0 +244.0 13.0 +247.0 15.0 +255.0 29.0 +256.0 7.0 +257.0 9.0 +259.0 36.0 +260.0 10.0 +261.0 4.0 +265.0 7.0 +277.0 43.0 +278.0 20.0 +279.0 9.0 +280.0 7.0 +291.0 25.0 +292.0 7.0 +293.0 4.0 +305.0 31.0 +306.0 23.0 +307.0 247.0 +308.0 71.0 +309.0 35.0 +310.0 7.0 +313.0 4.0 +314.0 2.0 +315.0 10.0 +316.0 2.0 +317.0 7.0 +318.0 7.0 +319.0 382.0 +320.0 120.0 +321.0 57.0 +322.0 12.0 +329.0 5.0 +330.0 4.0 +331.0 66.0 +332.0 23.0 +333.0 12.0 +334.0 6.0 +345.0 29.0 +346.0 10.0 +347.0 5.0 +348.0 2.0 +409.0 5.0 +410.0 3.0 +419.0 17.0 +420.0 8.0 +421.0 28.0 +422.0 12.0 +423.0 5.0 +434.0 3.0 + +RETENTIONINDEX: 1934.12 +INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +INCHIKEY: OUYCCCASQSFEME-UHFFFAOYSA-N +FORMULA: C18H35NO3Si3 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000035_A194002-101-xxx_NA_1934,12_TRUE_VAR5_ALK_Tyrosine (3TMS) +NUM PEAKS: 113 +70.0 9.0 +71.0 11.0 +72.0 30.0 +76.0 13.0 +77.0 25.0 +78.0 9.0 +79.0 8.0 +82.0 6.0 +83.0 5.0 +84.0 7.0 +85.0 8.0 +86.0 19.0 +87.0 8.0 +88.0 3.0 +89.0 17.0 +90.0 12.0 +91.0 31.0 +92.0 4.0 +93.0 4.0 +95.0 4.0 +98.0 3.0 +99.0 3.0 +100.0 364.0 +101.0 47.0 +102.0 22.0 +103.0 32.0 +104.0 7.0 +105.0 18.0 +106.0 3.0 +107.0 6.0 +109.0 2.0 +115.0 16.0 +116.0 7.0 +117.0 27.0 +118.0 14.0 +119.0 13.0 +121.0 5.0 +128.0 3.0 +130.0 42.0 +131.0 33.0 +132.0 45.0 +133.0 50.0 +134.0 12.0 +135.0 20.0 +136.0 3.0 +137.0 3.0 +143.0 3.0 +144.0 6.0 +145.0 8.0 +146.0 12.0 +150.0 8.0 +151.0 9.0 +158.0 6.0 +159.0 8.0 +160.0 13.0 +161.0 9.0 +162.0 5.0 +163.0 38.0 +164.0 14.0 +165.0 18.0 +166.0 3.0 +172.0 3.0 +174.0 13.0 +175.0 10.0 +176.0 12.0 +177.0 12.0 +178.0 4.0 +179.0 127.0 +180.0 28.0 +181.0 9.0 +182.0 3.0 +188.0 3.0 +190.0 9.0 +191.0 5.0 +192.0 26.0 +193.0 8.0 +194.0 2.0 +202.0 2.0 +203.0 9.0 +204.0 2.0 +205.0 2.0 +207.0 10.0 +208.0 3.0 +209.0 2.0 +217.0 5.0 +218.0 1000.0 +219.0 209.0 +220.0 95.0 +221.0 13.0 +222.0 3.0 +223.0 7.0 +248.0 3.0 +249.0 2.0 +250.0 3.0 +264.0 3.0 +265.0 13.0 +266.0 4.0 +267.0 2.0 +278.0 3.0 +279.0 7.0 +280.0 105.0 +281.0 29.0 +282.0 11.0 +283.0 2.0 +292.0 5.0 +293.0 2.0 +354.0 25.0 +355.0 13.0 +356.0 6.0 +357.0 2.0 +382.0 12.0 +383.0 5.0 +384.0 2.0 + +RETENTIONINDEX: 1944.05 +INCHI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 +INCHIKEY: XECPAIJNBXCOBO-MMPJQOAZSA-N +FORMULA: C18H40O7Si4 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000643_A194009-101-xxx_NA_1944,05_TRUE_VAR5_ALK_Glucaric acid-1,4-lactone (4TMS) +NUM PEAKS: 217 +70.0 16.0 +71.0 20.0 +72.0 81.0 +76.0 31.0 +77.0 30.0 +81.0 8.0 +83.0 58.0 +84.0 8.0 +85.0 28.0 +86.0 7.0 +87.0 29.0 +88.0 6.0 +89.0 18.0 +90.0 2.0 +91.0 2.0 +92.0 1.0 +93.0 4.0 +95.0 40.0 +96.0 5.0 +97.0 6.0 +98.0 6.0 +99.0 40.0 +100.0 8.0 +101.0 55.0 +102.0 179.0 +103.0 266.0 +104.0 31.0 +105.0 24.0 +106.0 2.0 +107.0 2.0 +109.0 3.0 +111.0 36.0 +112.0 8.0 +113.0 70.0 +114.0 10.0 +115.0 49.0 +116.0 27.0 +117.0 83.0 +118.0 11.0 +119.0 47.0 +120.0 6.0 +121.0 5.0 +123.0 2.0 +125.0 7.0 +126.0 9.0 +127.0 47.0 +128.0 8.0 +129.0 246.0 +130.0 145.0 +131.0 175.0 +132.0 29.0 +133.0 406.0 +134.0 56.0 +135.0 44.0 +136.0 4.0 +137.0 2.0 +139.0 2.0 +140.0 2.0 +141.0 32.0 +142.0 10.0 +143.0 401.0 +144.0 51.0 +145.0 31.0 +146.0 7.0 +150.0 21.0 +151.0 11.0 +153.0 2.0 +154.0 6.0 +155.0 6.0 +156.0 13.0 +157.0 39.0 +158.0 6.0 +159.0 16.0 +160.0 3.0 +161.0 15.0 +162.0 3.0 +163.0 17.0 +164.0 3.0 +165.0 2.0 +167.0 1.0 +169.0 65.0 +170.0 9.0 +171.0 18.0 +172.0 7.0 +173.0 16.0 +174.0 3.0 +175.0 13.0 +176.0 3.0 +177.0 63.0 +178.0 10.0 +179.0 6.0 +180.0 1.0 +182.0 1.0 +183.0 7.0 +184.0 4.0 +185.0 16.0 +186.0 3.0 +187.0 22.0 +188.0 5.0 +189.0 174.0 +190.0 36.0 +191.0 90.0 +192.0 16.0 +193.0 24.0 +194.0 4.0 +195.0 2.0 +199.0 5.0 +200.0 2.0 +201.0 30.0 +202.0 6.0 +203.0 19.0 +204.0 146.0 +205.0 46.0 +206.0 15.0 +207.0 27.0 +208.0 6.0 +209.0 3.0 +211.0 3.0 +213.0 3.0 +215.0 40.0 +216.0 19.0 +217.0 1000.0 +218.0 203.0 +219.0 182.0 +220.0 44.0 +221.0 79.0 +222.0 17.0 +223.0 9.0 +228.0 2.0 +229.0 16.0 +230.0 25.0 +231.0 31.0 +232.0 7.0 +233.0 21.0 +234.0 4.0 +235.0 3.0 +241.0 4.0 +242.0 1.0 +243.0 15.0 +244.0 251.0 +245.0 96.0 +246.0 33.0 +247.0 10.0 +248.0 2.0 +249.0 2.0 +256.0 1.0 +257.0 63.0 +258.0 14.0 +259.0 11.0 +260.0 2.0 +261.0 4.0 +263.0 2.0 +265.0 2.0 +272.0 2.0 +273.0 9.0 +274.0 3.0 +275.0 6.0 +277.0 4.0 +278.0 3.0 +279.0 5.0 +285.0 85.0 +286.0 19.0 +287.0 9.0 +291.0 50.0 +292.0 86.0 +293.0 27.0 +294.0 11.0 +303.0 22.0 +304.0 9.0 +305.0 70.0 +306.0 20.0 +307.0 11.0 +308.0 2.0 +317.0 1.0 +318.0 13.0 +319.0 34.0 +320.0 11.0 +321.0 5.0 +322.0 1.0 +330.0 1.0 +331.0 56.0 +332.0 18.0 +333.0 28.0 +334.0 18.0 +335.0 15.0 +336.0 6.0 +337.0 2.0 +345.0 15.0 +346.0 7.0 +347.0 54.0 +348.0 16.0 +349.0 7.0 +350.0 2.0 +362.0 9.0 +363.0 6.0 +364.0 3.0 +375.0 11.0 +376.0 3.0 +377.0 3.0 +378.0 2.0 +379.0 24.0 +380.0 10.0 +381.0 5.0 +390.0 5.0 +419.0 5.0 +420.0 2.0 +421.0 2.0 +437.0 4.0 +438.0 2.0 +464.0 3.0 +465.0 29.0 +466.0 12.0 +467.0 6.0 +479.0 3.0 +480.0 33.0 +481.0 14.0 +482.0 7.0 + +RETENTIONINDEX: 1941.1 +INCHI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1 +INCHIKEY: MBLBDJOUHNCFQT-WCTZXXKLSA-N +FORMULA: C20H47NO6Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001028_A194016-101-xxx_NA_1941,1_TRUE_VAR5_ALK_Mannosamine, N-acetyl- (4TMS) +NUM PEAKS: 171 +70.0 19.0 +71.0 8.0 +72.0 42.0 +76.0 42.0 +77.0 36.0 +78.0 3.0 +79.0 13.0 +80.0 46.0 +81.0 15.0 +82.0 9.0 +83.0 18.0 +84.0 24.0 +85.0 15.0 +86.0 9.0 +87.0 14.0 +88.0 8.0 +89.0 56.0 +90.0 10.0 +91.0 4.0 +92.0 1.0 +94.0 4.0 +96.0 21.0 +98.0 13.0 +99.0 15.0 +100.0 57.0 +101.0 44.0 +102.0 19.0 +103.0 108.0 +105.0 7.0 +106.0 1.0 +108.0 10.0 +109.0 7.0 +110.0 5.0 +111.0 9.0 +112.0 7.0 +113.0 14.0 +114.0 16.0 +115.0 42.0 +116.0 151.0 +117.0 114.0 +118.0 25.0 +119.0 18.0 +120.0 3.0 +121.0 3.0 +122.0 35.0 +123.0 2.0 +124.0 3.0 +125.0 1.0 +126.0 5.0 +127.0 5.0 +128.0 27.0 +129.0 73.0 +130.0 30.0 +131.0 334.0 +132.0 65.0 +133.0 105.0 +134.0 15.0 +135.0 11.0 +136.0 6.0 +137.0 1.0 +138.0 2.0 +139.0 1.0 +140.0 6.0 +141.0 3.0 +142.0 18.0 +143.0 32.0 +144.0 44.0 +145.0 23.0 +146.0 6.0 +150.0 10.0 +151.0 2.0 +152.0 4.0 +153.0 2.0 +154.0 7.0 +155.0 8.0 +156.0 28.0 +157.0 21.0 +158.0 106.0 +159.0 23.0 +160.0 14.0 +161.0 2.0 +163.0 5.0 +166.0 1.0 +167.0 1.0 +168.0 14.0 +169.0 20.0 +170.0 44.0 +171.0 9.0 +172.0 9.0 +173.0 1000.0 +174.0 153.0 +175.0 51.0 +176.0 4.0 +177.0 6.0 +180.0 1.0 +182.0 13.0 +183.0 6.0 +184.0 11.0 +185.0 2.0 +186.0 26.0 +187.0 6.0 +188.0 2.0 +189.0 17.0 +190.0 8.0 +191.0 57.0 +192.0 8.0 +193.0 4.0 +194.0 2.0 +196.0 10.0 +197.0 1.0 +198.0 9.0 +199.0 3.0 +200.0 4.0 +201.0 2.0 +202.0 3.0 +203.0 9.0 +204.0 85.0 +205.0 20.0 +206.0 6.0 +207.0 3.0 +210.0 2.0 +211.0 8.0 +212.0 2.0 +213.0 1.0 +214.0 1.0 +216.0 1.0 +217.0 96.0 +218.0 47.0 +219.0 12.0 +220.0 3.0 +221.0 2.0 +222.0 0.0 +224.0 21.0 +225.0 2.0 +226.0 18.0 +227.0 3.0 +228.0 1.0 +230.0 5.0 +231.0 5.0 +232.0 4.0 +233.0 42.0 +234.0 9.0 +235.0 2.0 +240.0 2.0 +241.0 0.0 +242.0 4.0 +244.0 3.0 +245.0 3.0 +246.0 11.0 +247.0 5.0 +248.0 2.0 +255.0 0.0 +257.0 0.0 +258.0 4.0 +259.0 57.0 +260.0 24.0 +261.0 6.0 +262.0 1.0 +263.0 0.0 +272.0 5.0 +274.0 1.0 +301.0 2.0 +305.0 9.0 +306.0 2.0 +307.0 1.0 +314.0 13.0 +315.0 1.0 +330.0 0.0 +345.0 0.0 +448.0 0.0 +494.0 2.0 + +RETENTIONINDEX: 1937.86 +INCHI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 +INCHIKEY: TYQCGQRIZGCHNB-JLAZNSOCSA-N +FORMULA: C18H40O6Si4 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000001_A195002-101-xxx_NA_1937,86_TRUE_VAR5_ALK_Ascorbic acid (4TMS) +NUM PEAKS: 116 +76.0 37.0 +79.0 31.0 +81.0 29.0 +83.0 36.0 +84.0 11.0 +85.0 31.0 +87.0 28.0 +89.0 193.0 +90.0 20.0 +91.0 12.0 +95.0 29.0 +97.0 20.0 +99.0 54.0 +101.0 82.0 +103.0 232.0 +104.0 26.0 +105.0 29.0 +109.0 8.0 +111.0 22.0 +113.0 22.0 +115.0 49.0 +117.0 1000.0 +118.0 90.0 +119.0 71.0 +123.0 14.0 +125.0 13.0 +127.0 53.0 +129.0 68.0 +131.0 126.0 +133.0 444.0 +134.0 63.0 +135.0 51.0 +140.0 26.0 +141.0 42.0 +142.0 84.0 +143.0 75.0 +145.0 26.0 +146.0 9.0 +150.0 33.0 +151.0 16.0 +153.0 20.0 +155.0 17.0 +157.0 43.0 +159.0 17.0 +163.0 15.0 +169.0 60.0 +170.0 42.0 +171.0 23.0 +173.0 21.0 +175.0 20.0 +177.0 18.0 +185.0 11.0 +187.0 12.0 +189.0 33.0 +190.0 16.0 +191.0 35.0 +193.0 14.0 +197.0 19.0 +199.0 22.0 +201.0 28.0 +205.0 497.0 +206.0 91.0 +207.0 81.0 +208.0 16.0 +215.0 128.0 +216.0 35.0 +217.0 35.0 +221.0 103.0 +222.0 24.0 +223.0 15.0 +229.0 46.0 +230.0 17.0 +231.0 16.0 +241.0 19.0 +243.0 31.0 +244.0 32.0 +245.0 24.0 +257.0 45.0 +258.0 49.0 +259.0 97.0 +260.0 62.0 +261.0 18.0 +269.0 11.0 +271.0 12.0 +285.0 7.0 +289.0 12.0 +303.0 68.0 +304.0 84.0 +305.0 42.0 +306.0 21.0 +315.0 8.0 +317.0 10.0 +331.0 73.0 +332.0 954.0 +333.0 308.0 +334.0 147.0 +335.0 31.0 +336.0 9.0 +345.0 92.0 +346.0 34.0 +347.0 16.0 +359.0 110.0 +360.0 36.0 +361.0 54.0 +362.0 16.0 +363.0 7.0 +374.0 141.0 +375.0 44.0 +376.0 20.0 +405.0 16.0 +419.0 24.0 +420.0 10.0 +449.0 45.0 +450.0 20.0 +451.0 11.0 +464.0 14.0 + +RETENTIONINDEX: 1953.05 +INCHI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N +FORMULA: C14H21NO3Si +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000225_A195007-101-xxx_NA_1953,05_TRUE_VAR5_ALK_Coniferylaldehyde, trans- (1MEOX) (1TMS) MP +NUM PEAKS: 148 +70.0 15.0 +71.0 18.0 +72.0 37.0 +76.0 108.0 +77.0 165.0 +78.0 66.0 +79.0 48.0 +80.0 19.0 +81.0 14.0 +82.0 16.0 +83.0 48.0 +84.0 9.0 +85.0 18.0 +86.0 13.0 +87.0 36.0 +88.0 108.0 +89.0 372.0 +90.0 81.0 +91.0 96.0 +92.0 24.0 +93.0 22.0 +94.0 39.0 +95.0 39.0 +96.0 9.0 +97.0 4.0 +98.0 4.0 +99.0 11.0 +100.0 9.0 +101.0 163.0 +102.0 148.0 +103.0 75.0 +104.0 91.0 +105.0 57.0 +106.0 12.0 +107.0 32.0 +108.0 30.0 +109.0 58.0 +110.0 7.0 +111.0 7.0 +113.0 8.0 +114.0 23.0 +115.0 104.0 +116.0 403.0 +117.0 181.0 +118.0 54.0 +119.0 31.0 +120.0 12.0 +121.0 23.0 +122.0 5.0 +123.0 7.0 +124.0 17.0 +125.0 8.0 +127.0 12.0 +128.0 39.0 +129.0 44.0 +130.0 59.0 +131.0 82.0 +132.0 103.0 +133.0 53.0 +134.0 15.0 +135.0 73.0 +136.0 36.0 +137.0 62.0 +138.0 8.0 +139.0 4.0 +140.0 6.0 +141.0 6.0 +142.0 36.0 +143.0 26.0 +144.0 229.0 +145.0 59.0 +146.0 52.0 +150.0 16.0 +151.0 17.0 +154.0 4.0 +156.0 16.0 +157.0 16.0 +158.0 20.0 +159.0 33.0 +160.0 94.0 +161.0 86.0 +162.0 24.0 +163.0 37.0 +164.0 8.0 +165.0 30.0 +166.0 10.0 +170.0 4.0 +171.0 5.0 +172.0 24.0 +173.0 57.0 +174.0 67.0 +175.0 103.0 +176.0 88.0 +177.0 25.0 +178.0 10.0 +179.0 37.0 +180.0 9.0 +185.0 7.0 +186.0 21.0 +187.0 106.0 +188.0 136.0 +189.0 57.0 +190.0 91.0 +191.0 64.0 +192.0 24.0 +193.0 16.0 +194.0 4.0 +198.0 4.0 +200.0 18.0 +201.0 10.0 +202.0 195.0 +203.0 66.0 +204.0 45.0 +205.0 31.0 +206.0 51.0 +207.0 12.0 +209.0 4.0 +214.0 4.0 +215.0 6.0 +216.0 45.0 +217.0 614.0 +218.0 1000.0 +219.0 215.0 +220.0 74.0 +221.0 28.0 +222.0 8.0 +228.0 7.0 +229.0 6.0 +230.0 12.0 +231.0 17.0 +232.0 331.0 +233.0 99.0 +234.0 32.0 +235.0 7.0 +246.0 23.0 +247.0 52.0 +248.0 989.0 +249.0 279.0 +250.0 74.0 +251.0 12.0 +264.0 69.0 +265.0 15.0 +266.0 5.0 +278.0 471.0 +279.0 576.0 +280.0 141.0 +281.0 36.0 +282.0 5.0 + +RETENTIONINDEX: 1952.44 +INCHI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 +INCHIKEY: UCTWMZQNUQWSLP-UHFFFAOYSA-N +FORMULA: C21H45NO3Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001004_A195020-101-xxx_NA_1952,44_TRUE_VAR5_ALK_Epinephrine (4TMS) +NUM PEAKS: 338 +70.0 3.0 +71.0 2.0 +72.0 9.0 +76.0 3.0 +77.0 5.0 +78.0 1.0 +79.0 1.0 +82.0 0.0 +83.0 1.0 +84.0 1.0 +85.0 1.0 +86.0 11.0 +87.0 3.0 +88.0 2.0 +89.0 2.0 +90.0 1.0 +91.0 4.0 +92.0 1.0 +93.0 1.0 +94.0 0.0 +95.0 0.0 +96.0 0.0 +97.0 0.0 +98.0 0.0 +99.0 1.0 +100.0 6.0 +101.0 3.0 +102.0 3.0 +103.0 4.0 +104.0 1.0 +105.0 4.0 +106.0 0.0 +107.0 1.0 +108.0 0.0 +109.0 0.0 +110.0 0.0 +111.0 0.0 +112.0 0.0 +113.0 0.0 +114.0 2.0 +115.0 6.0 +116.0 1000.0 +117.0 116.0 +118.0 42.0 +119.0 6.0 +120.0 1.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +127.0 0.0 +128.0 1.0 +129.0 1.0 +130.0 1.0 +131.0 8.0 +132.0 2.0 +133.0 11.0 +134.0 2.0 +135.0 2.0 +136.0 1.0 +137.0 1.0 +138.0 0.0 +139.0 0.0 +140.0 0.0 +141.0 0.0 +142.0 0.0 +143.0 1.0 +144.0 1.0 +145.0 1.0 +146.0 1.0 +150.0 1.0 +151.0 1.0 +152.0 0.0 +153.0 0.0 +154.0 0.0 +155.0 0.0 +157.0 0.0 +158.0 0.0 +159.0 1.0 +160.0 3.0 +161.0 2.0 +162.0 2.0 +163.0 2.0 +164.0 0.0 +165.0 1.0 +166.0 0.0 +167.0 0.0 +172.0 0.0 +173.0 0.0 +174.0 1.0 +175.0 1.0 +176.0 0.0 +177.0 4.0 +178.0 1.0 +179.0 10.0 +180.0 2.0 +181.0 1.0 +182.0 0.0 +183.0 0.0 +185.0 0.0 +186.0 0.0 +187.0 0.0 +188.0 0.0 +189.0 1.0 +190.0 1.0 +191.0 2.0 +192.0 3.0 +193.0 9.0 +194.0 2.0 +195.0 1.0 +196.0 0.0 +197.0 0.0 +198.0 0.0 +199.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 0.0 +203.0 0.0 +204.0 0.0 +205.0 2.0 +206.0 1.0 +207.0 2.0 +208.0 1.0 +209.0 1.0 +210.0 0.0 +211.0 0.0 +212.0 0.0 +213.0 0.0 +214.0 0.0 +215.0 0.0 +216.0 0.0 +217.0 0.0 +218.0 1.0 +219.0 1.0 +220.0 2.0 +221.0 1.0 +222.0 1.0 +223.0 1.0 +224.0 0.0 +225.0 0.0 +226.0 0.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 1.0 +236.0 1.0 +237.0 2.0 +238.0 0.0 +239.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +245.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 1.0 +250.0 0.0 +251.0 5.0 +252.0 1.0 +253.0 1.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 1.0 +264.0 0.0 +265.0 3.0 +266.0 1.0 +267.0 3.0 +268.0 1.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 0.0 +274.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 1.0 +280.0 1.0 +281.0 4.0 +282.0 1.0 +283.0 1.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 2.0 +295.0 1.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 1.0 +309.0 1.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +323.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 1.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +346.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 1.0 +355.0 25.0 +356.0 9.0 +357.0 4.0 +358.0 1.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 5.0 +367.0 2.0 +368.0 1.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +376.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +400.0 0.0 +405.0 0.0 +410.0 0.0 +411.0 0.0 +412.0 0.0 +425.0 0.0 +427.0 0.0 +428.0 0.0 +430.0 0.0 +432.0 0.0 +440.0 0.0 +441.0 0.0 +443.0 0.0 +454.0 0.0 +455.0 0.0 +456.0 3.0 +457.0 1.0 +458.0 1.0 +459.0 0.0 +460.0 0.0 +462.0 0.0 +463.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +471.0 0.0 +472.0 0.0 +484.0 0.0 +493.0 0.0 +499.0 0.0 +506.0 0.0 +517.0 0.0 +518.0 0.0 +522.0 0.0 +528.0 0.0 +536.0 0.0 +540.0 0.0 +542.0 0.0 +544.0 0.0 +547.0 0.0 +554.0 0.0 +558.0 0.0 +563.0 0.0 +564.0 0.0 +565.0 0.0 +567.0 0.0 +572.0 0.0 +577.0 0.0 +578.0 0.0 +591.0 0.0 +597.0 0.0 + +RETENTIONINDEX: 1952.77 +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 +INCHIKEY: RGHNJXZEOKUKBD-KKQCNMDGSA-N +FORMULA: C24H60O7Si6 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000598_A196001-101-xxx_NA_1952,77_PRED_VAR5_ALK_Gulonic acid (6TMS) +NUM PEAKS: 53 +83.0 75.0 +99.0 167.0 +102.0 117.0 +103.0 829.0 +104.0 79.0 +105.0 46.0 +117.0 516.0 +118.0 47.0 +119.0 56.0 +129.0 348.0 +130.0 94.0 +131.0 175.0 +133.0 386.0 +134.0 88.0 +143.0 188.0 +157.0 214.0 +159.0 23.0 +171.0 54.0 +175.0 34.0 +189.0 278.0 +190.0 68.0 +191.0 132.0 +204.0 224.0 +205.0 882.0 +206.0 179.0 +207.0 111.0 +217.0 499.0 +218.0 112.0 +219.0 96.0 +221.0 141.0 +229.0 115.0 +277.0 90.0 +291.0 65.0 +292.0 1000.0 +293.0 285.0 +294.0 144.0 +305.0 329.0 +306.0 104.0 +307.0 95.0 +319.0 689.0 +320.0 192.0 +321.0 101.0 +331.0 92.0 +332.0 103.0 +333.0 926.0 +334.0 296.0 +335.0 142.0 +345.0 43.0 +359.0 120.0 +360.0 42.0 +423.0 66.0 +433.0 88.0 +435.0 60.0 + +RETENTIONINDEX: 1947.97 +INCHI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1 +INCHIKEY: CIWBSHSKHKDKBQ-DUZGATOHSA-N +FORMULA: C18H40O6Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000002_A196002-101-xxx_NA_1947,97_TRUE_VAR5_ALK_Isoascorbic acid (4TMS) +NUM PEAKS: 96 +76.0 26.0 +77.0 27.0 +79.0 29.0 +81.0 22.0 +87.0 31.0 +89.0 130.0 +99.0 50.0 +101.0 69.0 +103.0 139.0 +105.0 24.0 +115.0 46.0 +117.0 859.0 +118.0 81.0 +119.0 68.0 +127.0 51.0 +129.0 24.0 +131.0 114.0 +133.0 394.0 +134.0 63.0 +135.0 53.0 +140.0 9.0 +141.0 32.0 +142.0 70.0 +143.0 69.0 +144.0 14.0 +150.0 35.0 +153.0 21.0 +157.0 38.0 +159.0 11.0 +161.0 12.0 +169.0 46.0 +170.0 39.0 +171.0 23.0 +173.0 21.0 +175.0 17.0 +177.0 19.0 +183.0 15.0 +189.0 30.0 +190.0 11.0 +191.0 32.0 +197.0 22.0 +199.0 24.0 +201.0 22.0 +205.0 496.0 +206.0 91.0 +207.0 82.0 +208.0 17.0 +215.0 116.0 +216.0 34.0 +217.0 29.0 +221.0 99.0 +222.0 28.0 +223.0 16.0 +229.0 9.0 +230.0 11.0 +231.0 15.0 +241.0 23.0 +243.0 28.0 +244.0 24.0 +245.0 15.0 +257.0 36.0 +258.0 50.0 +259.0 51.0 +260.0 82.0 +261.0 19.0 +269.0 9.0 +289.0 10.0 +303.0 68.0 +304.0 83.0 +305.0 38.0 +306.0 19.0 +317.0 9.0 +331.0 57.0 +332.0 1000.0 +333.0 311.0 +334.0 152.0 +335.0 28.0 +336.0 9.0 +345.0 66.0 +346.0 27.0 +359.0 134.0 +360.0 49.0 +361.0 61.0 +362.0 16.0 +374.0 123.0 +375.0 43.0 +376.0 19.0 +405.0 37.0 +406.0 12.0 +407.0 8.0 +419.0 38.0 +420.0 12.0 +449.0 24.0 +450.0 15.0 +451.0 8.0 +464.0 17.0 + +RETENTIONINDEX: 1960.41 +INCHI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N +FORMULA: C14H21NO3Si +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000225_A196007-101-xxx_NA_1960,41_TRUE_VAR5_ALK_Coniferylaldehyde, trans- (1MEOX) (1TMS) BP +NUM PEAKS: 148 +70.0 14.0 +71.0 17.0 +72.0 39.0 +76.0 107.0 +77.0 166.0 +78.0 64.0 +79.0 46.0 +80.0 18.0 +81.0 13.0 +82.0 16.0 +83.0 45.0 +84.0 9.0 +85.0 18.0 +86.0 12.0 +87.0 36.0 +88.0 103.0 +89.0 361.0 +90.0 77.0 +91.0 108.0 +92.0 26.0 +93.0 23.0 +94.0 40.0 +95.0 39.0 +96.0 9.0 +97.0 5.0 +98.0 5.0 +99.0 11.0 +100.0 9.0 +101.0 152.0 +102.0 147.0 +103.0 73.0 +104.0 83.0 +105.0 53.0 +106.0 12.0 +107.0 31.0 +108.0 29.0 +109.0 54.0 +110.0 7.0 +111.0 7.0 +113.0 8.0 +114.0 23.0 +115.0 106.0 +116.0 384.0 +117.0 175.0 +118.0 54.0 +119.0 36.0 +120.0 12.0 +121.0 24.0 +122.0 6.0 +123.0 8.0 +124.0 16.0 +125.0 7.0 +127.0 12.0 +128.0 38.0 +129.0 40.0 +130.0 53.0 +131.0 79.0 +132.0 81.0 +133.0 49.0 +134.0 13.0 +135.0 71.0 +136.0 38.0 +137.0 59.0 +138.0 8.0 +140.0 7.0 +141.0 8.0 +142.0 36.0 +143.0 26.0 +144.0 210.0 +145.0 53.0 +146.0 42.0 +150.0 16.0 +151.0 18.0 +154.0 4.0 +156.0 13.0 +157.0 14.0 +158.0 17.0 +159.0 31.0 +160.0 97.0 +161.0 84.0 +162.0 25.0 +163.0 33.0 +164.0 7.0 +165.0 28.0 +166.0 10.0 +170.0 4.0 +171.0 5.0 +172.0 26.0 +173.0 51.0 +174.0 62.0 +175.0 94.0 +176.0 84.0 +177.0 24.0 +178.0 8.0 +179.0 35.0 +180.0 9.0 +184.0 3.0 +185.0 8.0 +186.0 21.0 +187.0 113.0 +188.0 127.0 +189.0 58.0 +190.0 82.0 +191.0 62.0 +192.0 22.0 +193.0 15.0 +198.0 4.0 +200.0 18.0 +201.0 11.0 +202.0 201.0 +203.0 67.0 +204.0 45.0 +205.0 30.0 +206.0 48.0 +207.0 13.0 +209.0 4.0 +214.0 4.0 +215.0 7.0 +216.0 44.0 +217.0 656.0 +218.0 998.0 +219.0 211.0 +220.0 76.0 +221.0 28.0 +222.0 8.0 +228.0 6.0 +229.0 6.0 +230.0 14.0 +231.0 17.0 +232.0 341.0 +233.0 99.0 +234.0 31.0 +235.0 6.0 +246.0 18.0 +247.0 67.0 +248.0 1000.0 +249.0 264.0 +250.0 74.0 +251.0 11.0 +264.0 70.0 +265.0 14.0 +266.0 5.0 +277.0 4.0 +278.0 468.0 +279.0 559.0 +280.0 126.0 +281.0 34.0 +282.0 4.0 + +RETENTIONINDEX: 1945.61 +INCHI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +INCHIKEY: LNTHITQWFMADLM-UHFFFAOYSA-N +FORMULA: C19H38O5Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000801_A196011-101-xxx_NA_1945,61_TRUE_VAR5_ALK_Gallic acid (4TMS) +NUM PEAKS: 59 +77.0 20.0 +79.0 22.0 +91.0 22.0 +103.0 89.0 +105.0 24.0 +117.0 56.0 +118.0 9.0 +131.0 38.0 +133.0 103.0 +135.0 34.0 +145.0 17.0 +150.0 7.0 +167.0 8.0 +177.0 21.0 +179.0 141.0 +180.0 21.0 +181.0 17.0 +189.0 29.0 +190.0 19.0 +191.0 30.0 +193.0 35.0 +195.0 10.0 +203.0 10.0 +221.0 18.0 +223.0 15.0 +228.0 9.0 +232.0 20.0 +237.0 24.0 +238.0 13.0 +251.0 20.0 +253.0 37.0 +254.0 10.0 +267.0 12.0 +279.0 10.0 +281.0 1000.0 +282.0 210.0 +283.0 101.0 +284.0 14.0 +295.0 17.0 +311.0 69.0 +312.0 20.0 +313.0 10.0 +325.0 10.0 +355.0 59.0 +369.0 27.0 +370.0 16.0 +371.0 9.0 +399.0 53.0 +400.0 22.0 +401.0 10.0 +443.0 185.0 +444.0 69.0 +445.0 38.0 +446.0 10.0 +458.0 509.0 +459.0 211.0 +460.0 109.0 +461.0 31.0 +462.0 8.0 + +RETENTIONINDEX: 1939.95 +INCHI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1 +INCHIKEY: CDAISMWEOUEBRE-SHFUYGGZSA-N +FORMULA: C24H60O6Si6 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000620_A196014-101-xxx_NA_1939,95_TRUE_VAR5_ALK_similar to NA (Inositol like) +NUM PEAKS: 66 +80.0 27.0 +82.0 12.0 +103.0 108.0 +104.0 15.0 +105.0 16.0 +109.0 14.0 +111.0 31.0 +117.0 22.0 +119.0 13.0 +129.0 138.0 +130.0 22.0 +131.0 68.0 +133.0 94.0 +140.0 16.0 +143.0 30.0 +144.0 31.0 +163.0 13.0 +173.0 16.0 +175.0 13.0 +189.0 47.0 +191.0 380.0 +192.0 75.0 +200.0 18.0 +203.0 24.0 +204.0 142.0 +205.0 28.0 +206.0 19.0 +208.0 22.0 +217.0 666.0 +218.0 119.0 +219.0 64.0 +220.0 26.0 +229.0 16.0 +230.0 32.0 +241.0 16.0 +246.0 20.0 +255.0 13.0 +264.0 46.0 +265.0 226.0 +267.0 28.0 +268.0 15.0 +270.0 16.0 +291.0 83.0 +296.0 17.0 +299.0 19.0 +302.0 12.0 +305.0 803.0 +306.0 225.0 +307.0 91.0 +308.0 24.0 +312.0 17.0 +318.0 1000.0 +319.0 327.0 +320.0 147.0 +327.0 21.0 +333.0 15.0 +343.0 30.0 +367.0 87.0 +379.0 13.0 +390.0 16.0 +396.0 13.0 +430.0 13.0 +433.0 101.0 +435.0 25.0 +507.0 66.0 +522.0 13.0 + +RETENTIONINDEX: 1970.59 +INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +INCHIKEY: SEOVTRFCIGRIMH-UHFFFAOYSA-N +FORMULA: C16H25NO2Si2 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000127_A198001-101-xxx_NA_1970,59_TRUE_VAR5_ALK_Indole-3-acetic acid (2TMS) +NUM PEAKS: 118 +70.0 10.0 +71.0 9.0 +76.0 35.0 +77.0 51.0 +78.0 12.0 +79.0 24.0 +80.0 6.0 +83.0 24.0 +84.0 13.0 +85.0 7.0 +86.0 6.0 +87.0 11.0 +89.0 28.0 +91.0 10.0 +92.0 4.0 +93.0 9.0 +94.0 2.0 +99.0 10.0 +100.0 7.0 +101.0 26.0 +102.0 39.0 +103.0 47.0 +104.0 13.0 +105.0 14.0 +106.0 2.0 +107.0 4.0 +113.0 2.0 +114.0 9.0 +115.0 25.0 +116.0 44.0 +117.0 31.0 +118.0 7.0 +119.0 9.0 +120.0 3.0 +121.0 6.0 +127.0 14.0 +128.0 24.0 +129.0 94.0 +130.0 65.0 +131.0 52.0 +132.0 8.0 +133.0 56.0 +134.0 11.0 +135.0 6.0 +140.0 11.0 +141.0 7.0 +142.0 15.0 +143.0 14.0 +144.0 18.0 +145.0 53.0 +146.0 13.0 +152.0 14.0 +153.0 4.0 +154.0 3.0 +155.0 11.0 +156.0 23.0 +157.0 18.0 +158.0 14.0 +159.0 7.0 +160.0 28.0 +161.0 5.0 +162.0 3.0 +168.0 5.0 +169.0 12.0 +170.0 26.0 +171.0 11.0 +172.0 27.0 +173.0 13.0 +174.0 14.0 +175.0 10.0 +182.0 5.0 +183.0 2.0 +184.0 15.0 +185.0 14.0 +186.0 61.0 +187.0 29.0 +188.0 13.0 +189.0 23.0 +198.0 5.0 +199.0 8.0 +200.0 76.0 +201.0 15.0 +202.0 1000.0 +203.0 256.0 +204.0 145.0 +205.0 29.0 +214.0 7.0 +215.0 7.0 +216.0 5.0 +217.0 17.0 +218.0 11.0 +228.0 8.0 +229.0 9.0 +230.0 12.0 +231.0 14.0 +232.0 10.0 +233.0 1.0 +244.0 3.0 +246.0 4.0 +247.0 6.0 +248.0 8.0 +249.0 4.0 +258.0 9.0 +259.0 4.0 +260.0 10.0 +261.0 6.0 +274.0 6.0 +275.0 9.0 +276.0 47.0 +277.0 14.0 +278.0 6.0 +304.0 58.0 +305.0 16.0 +306.0 7.0 +319.0 208.0 +320.0 71.0 +321.0 30.0 +322.0 7.0 + +RETENTIONINDEX: 1959.24 +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +FORMULA: C21H52O6Si5 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M999999_A198006-101-xxx_NA_1959,24_TRUE_VAR5_ALK_Glucopyranose, D- (5TMS) +NUM PEAKS: 79 +77.0 8.0 +81.0 12.0 +83.0 5.0 +85.0 9.0 +87.0 8.0 +89.0 23.0 +97.0 4.0 +99.0 8.0 +101.0 45.0 +103.0 107.0 +104.0 9.0 +111.0 7.0 +113.0 10.0 +115.0 12.0 +116.0 20.0 +117.0 68.0 +118.0 7.0 +119.0 10.0 +127.0 5.0 +129.0 112.0 +130.0 12.0 +131.0 46.0 +133.0 87.0 +134.0 11.0 +135.0 9.0 +143.0 28.0 +145.0 8.0 +155.0 8.0 +157.0 16.0 +159.0 5.0 +161.0 4.0 +163.0 6.0 +169.0 16.0 +175.0 7.0 +177.0 6.0 +189.0 81.0 +190.0 16.0 +191.0 534.0 +192.0 88.0 +193.0 40.0 +194.0 4.0 +204.0 1000.0 +205.0 184.0 +206.0 85.0 +207.0 18.0 +208.0 3.0 +215.0 3.0 +217.0 194.0 +218.0 49.0 +219.0 20.0 +220.0 3.0 +221.0 12.0 +229.0 6.0 +230.0 5.0 +231.0 24.0 +232.0 5.0 +233.0 5.0 +243.0 15.0 +244.0 3.0 +245.0 4.0 +265.0 4.0 +271.0 6.0 +291.0 14.0 +292.0 3.0 +303.0 3.0 +305.0 17.0 +306.0 5.0 +307.0 3.0 +317.0 8.0 +319.0 7.0 +331.0 2.0 +332.0 2.0 +345.0 9.0 +346.0 2.0 +347.0 3.0 +361.0 7.0 +393.0 2.0 +435.0 8.0 +436.0 3.0 + +RETENTIONINDEX: 1977.62 +INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- +INCHIKEY: QAIPRVGONGVQAS-RQOWECAXSA-N +FORMULA: C18H32O4Si3 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000650_A199001-101-xxx_NA_1977,62_TRUE_VAR5_ALK_Caffeic acid, cis- (3TMS) +NUM PEAKS: 134 +70.0 18.0 +71.0 64.0 +72.0 37.0 +76.0 30.0 +77.0 40.0 +78.0 19.0 +79.0 47.0 +83.0 36.0 +85.0 30.0 +87.0 9.0 +88.0 18.0 +89.0 46.0 +90.0 6.0 +91.0 14.0 +93.0 36.0 +95.0 19.0 +99.0 13.0 +101.0 15.0 +102.0 18.0 +103.0 46.0 +104.0 4.0 +105.0 17.0 +107.0 11.0 +109.0 9.0 +113.0 18.0 +115.0 55.0 +116.0 26.0 +117.0 75.0 +118.0 7.0 +119.0 23.0 +121.0 4.0 +127.0 8.0 +128.0 14.0 +129.0 28.0 +130.0 8.0 +131.0 54.0 +132.0 11.0 +133.0 55.0 +134.0 13.0 +135.0 38.0 +136.0 6.0 +137.0 15.0 +139.0 3.0 +141.0 9.0 +142.0 6.0 +143.0 8.0 +144.0 7.0 +145.0 19.0 +146.0 4.0 +150.0 5.0 +151.0 7.0 +157.0 5.0 +159.0 11.0 +160.0 22.0 +161.0 23.0 +162.0 7.0 +163.0 33.0 +164.0 8.0 +165.0 6.0 +171.0 3.0 +173.0 7.0 +174.0 130.0 +175.0 55.0 +176.0 15.0 +177.0 12.0 +178.0 6.0 +179.0 38.0 +180.0 4.0 +186.0 4.0 +187.0 5.0 +188.0 4.0 +189.0 16.0 +190.0 16.0 +191.0 186.0 +192.0 45.0 +193.0 19.0 +194.0 7.0 +195.0 7.0 +201.0 7.0 +203.0 22.0 +204.0 11.0 +205.0 20.0 +206.0 4.0 +207.0 42.0 +208.0 10.0 +209.0 7.0 +216.0 10.0 +217.0 46.0 +218.0 14.0 +219.0 1000.0 +220.0 172.0 +221.0 60.0 +223.0 11.0 +224.0 3.0 +231.0 3.0 +233.0 26.0 +234.0 7.0 +235.0 4.0 +237.0 2.0 +247.0 5.0 +249.0 77.0 +250.0 19.0 +251.0 8.0 +252.0 4.0 +263.0 4.0 +265.0 6.0 +267.0 18.0 +268.0 4.0 +269.0 4.0 +277.0 6.0 +278.0 5.0 +279.0 4.0 +280.0 8.0 +291.0 9.0 +292.0 8.0 +293.0 38.0 +294.0 9.0 +305.0 3.0 +307.0 53.0 +308.0 16.0 +309.0 6.0 +323.0 3.0 +337.0 3.0 +380.0 6.0 +381.0 78.0 +382.0 34.0 +383.0 16.0 +384.0 4.0 +395.0 20.0 +396.0 295.0 +397.0 104.0 +398.0 53.0 +399.0 12.0 +400.0 3.0 + +RETENTIONINDEX: 1980.32 +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1 +INCHIKEY: RGHNJXZEOKUKBD-RSJOWCBRSA-N +FORMULA: C24H60O7Si6 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000596_A199002-101-xxx_NA_1980,32_TRUE_VAR5_ALK_Galactonic acid (6TMS) +NUM PEAKS: 162 +70.0 27.0 +72.0 152.0 +76.0 39.0 +77.0 45.0 +81.0 23.0 +83.0 75.0 +85.0 26.0 +86.0 9.0 +87.0 38.0 +88.0 24.0 +89.0 109.0 +90.0 12.0 +97.0 29.0 +99.0 31.0 +100.0 8.0 +101.0 95.0 +102.0 139.0 +103.0 1000.0 +104.0 100.0 +105.0 51.0 +107.0 12.0 +111.0 16.0 +113.0 26.0 +115.0 39.0 +116.0 32.0 +117.0 518.0 +118.0 52.0 +119.0 52.0 +120.0 6.0 +127.0 17.0 +129.0 453.0 +130.0 125.0 +131.0 203.0 +132.0 35.0 +133.0 384.0 +134.0 54.0 +135.0 38.0 +141.0 14.0 +142.0 11.0 +143.0 234.0 +144.0 34.0 +145.0 40.0 +146.0 8.0 +150.0 25.0 +151.0 14.0 +153.0 18.0 +155.0 8.0 +156.0 6.0 +157.0 261.0 +158.0 33.0 +159.0 30.0 +160.0 5.0 +161.0 20.0 +163.0 35.0 +164.0 6.0 +169.0 55.0 +170.0 8.0 +171.0 32.0 +172.0 6.0 +173.0 19.0 +175.0 40.0 +176.0 8.0 +177.0 19.0 +187.0 7.0 +189.0 317.0 +190.0 81.0 +191.0 163.0 +192.0 29.0 +193.0 17.0 +197.0 23.0 +201.0 22.0 +202.0 7.0 +203.0 25.0 +204.0 270.0 +205.0 625.0 +206.0 132.0 +207.0 97.0 +208.0 18.0 +209.0 8.0 +215.0 14.0 +216.0 7.0 +217.0 873.0 +218.0 198.0 +219.0 134.0 +220.0 54.0 +221.0 112.0 +222.0 29.0 +223.0 17.0 +227.0 10.0 +229.0 88.0 +230.0 24.0 +231.0 43.0 +232.0 11.0 +233.0 8.0 +241.0 12.0 +243.0 28.0 +244.0 9.0 +245.0 48.0 +246.0 12.0 +247.0 23.0 +249.0 11.0 +257.0 9.0 +259.0 11.0 +263.0 5.0 +265.0 10.0 +269.0 13.0 +271.0 18.0 +277.0 89.0 +278.0 34.0 +279.0 19.0 +291.0 63.0 +292.0 675.0 +293.0 212.0 +294.0 108.0 +295.0 23.0 +304.0 9.0 +305.0 266.0 +306.0 94.0 +307.0 89.0 +308.0 25.0 +309.0 10.0 +315.0 11.0 +317.0 9.0 +318.0 15.0 +319.0 383.0 +320.0 123.0 +321.0 71.0 +322.0 18.0 +323.0 6.0 +330.0 4.0 +331.0 60.0 +332.0 26.0 +333.0 223.0 +334.0 81.0 +335.0 40.0 +336.0 10.0 +343.0 8.0 +345.0 33.0 +346.0 12.0 +347.0 7.0 +358.0 5.0 +359.0 81.0 +360.0 30.0 +361.0 48.0 +362.0 18.0 +379.0 12.0 +389.0 6.0 +393.0 7.0 +394.0 8.0 +405.0 12.0 +406.0 16.0 +407.0 13.0 +408.0 7.0 +423.0 16.0 +424.0 8.0 +432.0 7.0 +433.0 72.0 +434.0 38.0 +435.0 51.0 +436.0 22.0 +437.0 10.0 +523.0 10.0 + +RETENTIONINDEX: 1980.3 +FORMULA: C24H60O7Si6 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A199003-101-xxx_NA_1980,3_PRED_VAR5_ALK_NA199003 (classified unknown) +NUM PEAKS: 37 +103.0 798.0 +117.0 584.0 +129.0 423.0 +131.0 195.0 +133.0 457.0 +143.0 228.0 +157.0 200.0 +189.0 316.0 +190.0 86.0 +191.0 157.0 +204.0 311.0 +205.0 798.0 +206.0 183.0 +217.0 556.0 +218.0 114.0 +229.0 91.0 +277.0 86.0 +292.0 928.0 +293.0 264.0 +294.0 129.0 +305.0 319.0 +306.0 86.0 +307.0 86.0 +319.0 558.0 +320.0 178.0 +321.0 86.0 +331.0 38.0 +333.0 1000.0 +334.0 318.0 +335.0 140.0 +345.0 66.0 +359.0 114.0 +423.0 91.0 +433.0 59.0 +434.0 43.0 +435.0 76.0 +436.0 33.0 + +RETENTIONINDEX: 1984.83 +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +INCHIKEY: RGHNJXZEOKUKBD-UHFFFAOYSA-N +FORMULA: C24H60O7Si6 +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000508_A200001-101-xxx_NA_1984,83_TRUE_VAR5_ALK_Gluconic acid (6TMS) +NUM PEAKS: 118 +70.0 33.0 +71.0 51.0 +72.0 187.0 +76.0 38.0 +77.0 42.0 +79.0 21.0 +81.0 40.0 +83.0 94.0 +84.0 34.0 +85.0 52.0 +87.0 45.0 +88.0 20.0 +89.0 179.0 +90.0 15.0 +97.0 61.0 +99.0 39.0 +101.0 124.0 +102.0 141.0 +103.0 1000.0 +104.0 96.0 +105.0 58.0 +107.0 13.0 +111.0 33.0 +113.0 37.0 +115.0 37.0 +116.0 38.0 +117.0 576.0 +118.0 55.0 +119.0 60.0 +127.0 18.0 +129.0 451.0 +130.0 132.0 +131.0 240.0 +132.0 42.0 +133.0 452.0 +134.0 61.0 +135.0 42.0 +141.0 13.0 +143.0 276.0 +144.0 38.0 +145.0 36.0 +150.0 30.0 +151.0 14.0 +153.0 21.0 +155.0 9.0 +157.0 193.0 +158.0 28.0 +159.0 22.0 +161.0 22.0 +163.0 29.0 +169.0 52.0 +171.0 66.0 +173.0 13.0 +175.0 43.0 +177.0 18.0 +189.0 336.0 +190.0 81.0 +191.0 183.0 +192.0 29.0 +193.0 17.0 +197.0 25.0 +203.0 68.0 +204.0 300.0 +205.0 633.0 +206.0 132.0 +207.0 92.0 +208.0 14.0 +215.0 13.0 +217.0 691.0 +218.0 149.0 +219.0 133.0 +220.0 42.0 +221.0 144.0 +222.0 31.0 +223.0 16.0 +229.0 76.0 +230.0 19.0 +231.0 33.0 +243.0 24.0 +245.0 42.0 +259.0 13.0 +265.0 13.0 +269.0 18.0 +277.0 144.0 +278.0 49.0 +279.0 25.0 +291.0 70.0 +292.0 746.0 +293.0 235.0 +294.0 111.0 +295.0 22.0 +305.0 348.0 +306.0 114.0 +307.0 106.0 +308.0 22.0 +319.0 347.0 +320.0 109.0 +321.0 71.0 +322.0 18.0 +331.0 59.0 +332.0 39.0 +333.0 867.0 +334.0 279.0 +335.0 136.0 +336.0 29.0 +345.0 49.0 +359.0 135.0 +360.0 43.0 +361.0 22.0 +379.0 17.0 +423.0 99.0 +424.0 43.0 +425.0 22.0 +433.0 76.0 +434.0 41.0 +435.0 83.0 +436.0 37.0 +437.0 19.0 + +RETENTIONINDEX: 1997.44 +INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12) +INCHIKEY: JRLGPAXAGHMNOL-UHFFFAOYSA-N +FORMULA: C16H38N2O3Si3 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000409_A200002-101-xxx_NA_1997,44_TRUE_VAR5_ALK_Ornithine, N2-acetyl- (3TMS) +NUM PEAKS: 189 +70.0 110.0 +72.0 28.0 +76.0 21.0 +77.0 22.0 +80.0 16.0 +82.0 18.0 +83.0 6.0 +84.0 18.0 +85.0 17.0 +86.0 285.0 +87.0 38.0 +88.0 13.0 +89.0 5.0 +90.0 3.0 +94.0 37.0 +95.0 5.0 +96.0 15.0 +97.0 6.0 +98.0 27.0 +99.0 14.0 +100.0 154.0 +101.0 25.0 +102.0 38.0 +103.0 23.0 +104.0 6.0 +105.0 6.0 +106.0 2.0 +107.0 1.0 +110.0 6.0 +111.0 10.0 +112.0 28.0 +113.0 12.0 +114.0 25.0 +115.0 19.0 +116.0 49.0 +117.0 29.0 +118.0 9.0 +119.0 6.0 +120.0 2.0 +121.0 3.0 +122.0 2.0 +123.0 1.0 +124.0 2.0 +126.0 7.0 +127.0 3.0 +128.0 32.0 +129.0 17.0 +130.0 82.0 +131.0 43.0 +132.0 21.0 +133.0 35.0 +134.0 7.0 +135.0 5.0 +136.0 1.0 +137.0 2.0 +138.0 2.0 +139.0 9.0 +140.0 7.0 +141.0 5.0 +142.0 121.0 +143.0 23.0 +144.0 18.0 +146.0 34.0 +150.0 4.0 +151.0 3.0 +152.0 10.0 +153.0 2.0 +154.0 7.0 +155.0 3.0 +156.0 9.0 +157.0 3.0 +158.0 13.0 +159.0 4.0 +160.0 4.0 +161.0 3.0 +162.0 1.0 +163.0 2.0 +164.0 0.0 +165.0 1.0 +166.0 2.0 +167.0 1.0 +168.0 7.0 +169.0 3.0 +170.0 23.0 +171.0 11.0 +172.0 28.0 +173.0 17.0 +174.0 1000.0 +175.0 181.0 +176.0 83.0 +177.0 11.0 +178.0 3.0 +179.0 1.0 +182.0 1.0 +183.0 1.0 +184.0 13.0 +186.0 47.0 +187.0 9.0 +188.0 7.0 +189.0 3.0 +190.0 5.0 +191.0 3.0 +192.0 1.0 +193.0 1.0 +195.0 2.0 +196.0 2.0 +198.0 1.0 +199.0 2.0 +200.0 15.0 +201.0 4.0 +202.0 4.0 +203.0 2.0 +204.0 2.0 +206.0 1.0 +207.0 9.0 +208.0 2.0 +209.0 1.0 +210.0 1.0 +211.0 8.0 +212.0 2.0 +213.0 2.0 +214.0 46.0 +215.0 9.0 +216.0 11.0 +217.0 3.0 +220.0 1.0 +221.0 2.0 +222.0 1.0 +223.0 0.0 +227.0 3.0 +228.0 11.0 +229.0 4.0 +230.0 4.0 +231.0 1.0 +232.0 1.0 +243.0 2.0 +244.0 6.0 +245.0 2.0 +246.0 2.0 +248.0 1.0 +258.0 4.0 +259.0 1.0 +260.0 2.0 +261.0 17.0 +262.0 5.0 +263.0 2.0 +264.0 1.0 +270.0 1.0 +272.0 1.0 +274.0 1.0 +278.0 1.0 +279.0 1.0 +281.0 1.0 +282.0 0.0 +283.0 1.0 +285.0 3.0 +286.0 5.0 +287.0 2.0 +289.0 6.0 +290.0 1.0 +294.0 0.0 +299.0 1.0 +301.0 2.0 +303.0 1.0 +307.0 0.0 +309.0 0.0 +316.0 1.0 +317.0 29.0 +318.0 9.0 +319.0 3.0 +320.0 1.0 +323.0 1.0 +324.0 0.0 +331.0 1.0 +332.0 1.0 +356.0 0.0 +357.0 1.0 +359.0 1.0 +374.0 1.0 +375.0 17.0 +376.0 7.0 +377.0 4.0 +378.0 1.0 +389.0 2.0 +390.0 4.0 +391.0 1.0 +395.0 1.0 +397.0 1.0 +436.0 1.0 + +RETENTIONINDEX: 2009.64 +INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N +FORMULA: C10H16N4O2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001034_A200014-101-xxx_NA_2009,64_TRUE_VAR5_ALK_Theobromine (1TMS) +NUM PEAKS: 217 +70.0 394.0 +71.0 34.0 +72.0 235.0 +76.0 15.0 +77.0 34.0 +78.0 12.0 +79.0 37.0 +80.0 26.0 +81.0 93.0 +82.0 218.0 +83.0 53.0 +84.0 90.0 +85.0 17.0 +86.0 66.0 +87.0 8.0 +88.0 3.0 +89.0 7.0 +90.0 2.0 +91.0 4.0 +92.0 7.0 +93.0 33.0 +94.0 64.0 +95.0 25.0 +96.0 10.0 +97.0 9.0 +98.0 17.0 +99.0 18.0 +100.0 310.0 +101.0 31.0 +102.0 18.0 +103.0 5.0 +104.0 15.0 +105.0 4.0 +106.0 6.0 +107.0 18.0 +108.0 81.0 +109.0 259.0 +110.0 39.0 +111.0 93.0 +112.0 15.0 +113.0 14.0 +114.0 8.0 +115.0 3.0 +116.0 3.0 +117.0 5.0 +118.0 92.0 +119.0 9.0 +120.0 18.0 +121.0 5.0 +122.0 10.0 +123.0 7.0 +124.0 9.0 +125.0 147.0 +126.0 21.0 +127.0 15.0 +128.0 3.0 +129.0 4.0 +130.0 0.0 +131.0 2.0 +132.0 2.0 +133.0 6.0 +134.0 7.0 +135.0 17.0 +136.0 54.0 +137.0 25.0 +138.0 14.0 +139.0 13.0 +140.0 6.0 +141.0 13.0 +142.0 2.0 +143.0 2.0 +145.0 1.0 +146.0 1.0 +150.0 7.0 +151.0 8.0 +152.0 30.0 +153.0 11.0 +154.0 5.0 +156.0 1.0 +157.0 0.0 +158.0 0.0 +161.0 11.0 +162.0 2.0 +163.0 67.0 +164.0 10.0 +165.0 4.0 +166.0 14.0 +167.0 7.0 +168.0 11.0 +170.0 2.0 +174.0 1.0 +175.0 1.0 +176.0 1.0 +177.0 9.0 +178.0 10.0 +179.0 12.0 +180.0 44.0 +181.0 11.0 +182.0 5.0 +184.0 1.0 +189.0 1.0 +190.0 0.0 +191.0 2.0 +192.0 1.0 +193.0 33.0 +194.0 18.0 +195.0 8.0 +196.0 12.0 +200.0 0.0 +202.0 0.0 +203.0 1.0 +204.0 1.0 +205.0 2.0 +206.0 1.0 +207.0 22.0 +208.0 6.0 +209.0 6.0 +210.0 4.0 +211.0 2.0 +212.0 1.0 +213.0 0.0 +214.0 1.0 +215.0 0.0 +216.0 1.0 +218.0 0.0 +219.0 1.0 +220.0 1.0 +221.0 9.0 +222.0 11.0 +223.0 10.0 +224.0 3.0 +226.0 1.0 +228.0 0.0 +229.0 1.0 +231.0 0.0 +233.0 2.0 +234.0 3.0 +235.0 26.0 +236.0 18.0 +237.0 1000.0 +238.0 176.0 +239.0 54.0 +240.0 8.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 2.0 +245.0 2.0 +246.0 1.0 +247.0 1.0 +248.0 0.0 +250.0 1.0 +251.0 41.0 +252.0 169.0 +253.0 34.0 +254.0 9.0 +255.0 2.0 +256.0 1.0 +257.0 1.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +268.0 1.0 +269.0 1.0 +270.0 1.0 +272.0 1.0 +273.0 1.0 +274.0 0.0 +275.0 0.0 +285.0 1.0 +287.0 4.0 +288.0 0.0 +289.0 0.0 +290.0 1.0 +300.0 1.0 +301.0 1.0 +302.0 0.0 +303.0 1.0 +305.0 0.0 +311.0 1.0 +318.0 0.0 +319.0 0.0 +321.0 0.0 +331.0 0.0 +335.0 0.0 +338.0 0.0 +340.0 1.0 +351.0 0.0 +355.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +389.0 0.0 +390.0 0.0 +393.0 0.0 +405.0 0.0 +409.0 0.0 +419.0 1.0 +427.0 0.0 +441.0 0.0 +446.0 0.0 +458.0 0.0 +473.0 1.0 +489.0 0.0 +492.0 0.0 +503.0 0.0 +505.0 0.0 +507.0 0.0 +533.0 1.0 +539.0 0.0 +541.0 0.0 +556.0 1.0 +558.0 1.0 +560.0 0.0 +568.0 0.0 +573.0 0.0 +575.0 0.0 + +RETENTIONINDEX: 2004.24 +FORMULA: C24H60O7Si6 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A201002-101-xxx_NA_2004,24_PRED_VAR5_ALK_NA201002 (classified unknown) +NUM PEAKS: 27 +101.0 125.0 +103.0 857.0 +117.0 486.0 +129.0 446.0 +131.0 256.0 +133.0 442.0 +143.0 295.0 +157.0 168.0 +189.0 350.0 +191.0 174.0 +204.0 589.0 +205.0 570.0 +206.0 126.0 +207.0 118.0 +217.0 1000.0 +218.0 192.0 +221.0 177.0 +277.0 109.0 +292.0 571.0 +293.0 169.0 +305.0 333.0 +307.0 98.0 +319.0 363.0 +320.0 101.0 +333.0 542.0 +334.0 171.0 +359.0 91.0 + +RETENTIONINDEX: 1759.0 +INCHI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12) +INCHIKEY: WJJMNDUMQPNECX-UHFFFAOYSA-N +FORMULA: C13H21NO4Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000445_A201013-101-xxx_NA_1759_TRUE_VAR5_ALK_Pyridine-2,6-dicarboxylic acid (2TMS) +NUM PEAKS: 243 +70.0 39.0 +71.0 38.0 +72.0 96.0 +76.0 156.0 +77.0 311.0 +78.0 352.0 +79.0 56.0 +80.0 23.0 +81.0 18.0 +82.0 20.0 +83.0 85.0 +84.0 82.0 +85.0 50.0 +86.0 38.0 +87.0 32.0 +88.0 8.0 +89.0 27.0 +90.0 24.0 +91.0 306.0 +92.0 243.0 +93.0 74.0 +94.0 39.0 +95.0 27.0 +96.0 14.0 +97.0 21.0 +98.0 10.0 +99.0 10.0 +100.0 8.0 +101.0 11.0 +102.0 24.0 +103.0 71.0 +104.0 121.0 +105.0 82.0 +106.0 128.0 +107.0 64.0 +108.0 67.0 +109.0 38.0 +110.0 14.0 +111.0 5.0 +112.0 4.0 +113.0 13.0 +114.0 3.0 +115.0 48.0 +116.0 11.0 +117.0 54.0 +118.0 25.0 +119.0 163.0 +120.0 281.0 +121.0 37.0 +122.0 35.0 +123.0 14.0 +124.0 8.0 +125.0 3.0 +126.0 3.0 +127.0 34.0 +128.0 16.0 +129.0 5.0 +130.0 5.0 +131.0 93.0 +132.0 41.0 +133.0 253.0 +134.0 80.0 +135.0 60.0 +136.0 358.0 +137.0 48.0 +138.0 20.0 +139.0 3.0 +140.0 5.0 +141.0 35.0 +142.0 6.0 +143.0 6.0 +144.0 13.0 +145.0 4.0 +146.0 8.0 +150.0 334.0 +151.0 66.0 +152.0 39.0 +153.0 6.0 +154.0 3.0 +155.0 2.0 +156.0 2.0 +157.0 5.0 +158.0 10.0 +159.0 3.0 +160.0 10.0 +161.0 6.0 +162.0 10.0 +163.0 32.0 +164.0 184.0 +165.0 61.0 +166.0 120.0 +167.0 22.0 +168.0 13.0 +169.0 4.0 +170.0 2.0 +171.0 2.0 +172.0 2.0 +173.0 2.0 +174.0 3.0 +175.0 1.0 +176.0 7.0 +177.0 11.0 +178.0 55.0 +179.0 22.0 +180.0 28.0 +181.0 8.0 +182.0 8.0 +183.0 4.0 +184.0 3.0 +185.0 1.0 +186.0 1.0 +187.0 1.0 +188.0 2.0 +189.0 1.0 +190.0 2.0 +191.0 4.0 +192.0 14.0 +193.0 137.0 +194.0 72.0 +195.0 18.0 +196.0 16.0 +197.0 4.0 +198.0 2.0 +199.0 1.0 +200.0 1.0 +201.0 1.0 +202.0 1.0 +203.0 1.0 +204.0 1.0 +205.0 1.0 +206.0 8.0 +207.0 6.0 +208.0 290.0 +209.0 93.0 +210.0 57.0 +211.0 12.0 +212.0 4.0 +213.0 1.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 1.0 +218.0 3.0 +219.0 2.0 +220.0 3.0 +221.0 18.0 +222.0 16.0 +223.0 8.0 +224.0 42.0 +225.0 11.0 +226.0 5.0 +227.0 1.0 +228.0 1.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 3.0 +233.0 1.0 +234.0 5.0 +235.0 3.0 +236.0 20.0 +237.0 19.0 +238.0 69.0 +239.0 24.0 +240.0 198.0 +241.0 50.0 +242.0 21.0 +243.0 4.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 1.0 +250.0 14.0 +251.0 14.0 +252.0 395.0 +253.0 112.0 +254.0 77.0 +255.0 20.0 +256.0 6.0 +257.0 2.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 1.0 +265.0 9.0 +266.0 21.0 +267.0 58.0 +268.0 26.0 +269.0 9.0 +270.0 3.0 +271.0 2.0 +272.0 2.0 +273.0 1.0 +274.0 2.0 +275.0 2.0 +276.0 2.0 +277.0 1.0 +278.0 2.0 +279.0 1.0 +280.0 3.0 +281.0 3.0 +282.0 12.0 +283.0 12.0 +284.0 6.0 +285.0 2.0 +286.0 1.0 +287.0 1.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +293.0 0.0 +294.0 3.0 +295.0 33.0 +296.0 1000.0 +297.0 249.0 +298.0 103.0 +299.0 17.0 +300.0 3.0 +301.0 1.0 +302.0 1.0 +303.0 0.0 +304.0 0.0 +310.0 3.0 +311.0 9.0 +312.0 2.0 +313.0 1.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +409.0 0.0 +427.0 0.0 +446.0 0.0 + +RETENTIONINDEX: 2017.42 +FORMULA: C14H28N4O2Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A201014-101-xxx_NA_2017,42_TRUE_VAR5_ALK_Xanthine (3TMS) +NUM PEAKS: 188 +70.0 66.0 +71.0 23.0 +76.0 20.0 +77.0 13.0 +78.0 7.0 +79.0 13.0 +80.0 7.0 +81.0 7.0 +82.0 7.0 +83.0 3.0 +84.0 113.0 +85.0 37.0 +86.0 40.0 +87.0 20.0 +88.0 7.0 +89.0 7.0 +90.0 3.0 +91.0 3.0 +92.0 3.0 +93.0 3.0 +94.0 3.0 +95.0 13.0 +96.0 7.0 +97.0 7.0 +98.0 30.0 +99.0 20.0 +100.0 249.0 +101.0 33.0 +102.0 20.0 +103.0 23.0 +104.0 3.0 +105.0 17.0 +106.0 3.0 +107.0 3.0 +108.0 3.0 +109.0 3.0 +110.0 10.0 +111.0 27.0 +112.0 10.0 +113.0 17.0 +114.0 10.0 +115.0 30.0 +116.0 10.0 +117.0 53.0 +118.0 10.0 +119.0 13.0 +120.0 3.0 +122.0 3.0 +123.0 7.0 +124.0 10.0 +125.0 13.0 +126.0 13.0 +127.0 7.0 +128.0 23.0 +129.0 10.0 +131.0 266.0 +132.0 50.0 +133.0 106.0 +134.0 17.0 +135.0 13.0 +136.0 3.0 +137.0 7.0 +138.0 7.0 +139.0 13.0 +140.0 3.0 +141.0 17.0 +142.0 20.0 +143.0 13.0 +144.0 20.0 +145.0 7.0 +150.0 10.0 +151.0 7.0 +152.0 10.0 +153.0 10.0 +154.0 7.0 +155.0 7.0 +156.0 13.0 +157.0 23.0 +158.0 173.0 +159.0 30.0 +160.0 17.0 +161.0 3.0 +164.0 7.0 +165.0 3.0 +166.0 7.0 +167.0 10.0 +168.0 3.0 +169.0 27.0 +170.0 10.0 +171.0 27.0 +172.0 33.0 +173.0 17.0 +174.0 33.0 +175.0 3.0 +176.0 3.0 +178.0 3.0 +179.0 3.0 +180.0 7.0 +181.0 20.0 +182.0 10.0 +183.0 13.0 +184.0 13.0 +185.0 7.0 +186.0 3.0 +188.0 3.0 +189.0 3.0 +191.0 3.0 +192.0 3.0 +193.0 3.0 +195.0 3.0 +196.0 10.0 +197.0 10.0 +198.0 10.0 +199.0 7.0 +200.0 3.0 +205.0 7.0 +206.0 10.0 +207.0 10.0 +208.0 10.0 +209.0 7.0 +210.0 10.0 +211.0 10.0 +212.0 3.0 +216.0 3.0 +220.0 3.0 +221.0 23.0 +222.0 13.0 +223.0 17.0 +224.0 10.0 +225.0 7.0 +226.0 3.0 +227.0 3.0 +235.0 7.0 +236.0 23.0 +237.0 13.0 +238.0 66.0 +239.0 17.0 +240.0 7.0 +241.0 3.0 +249.0 7.0 +250.0 3.0 +251.0 10.0 +252.0 20.0 +253.0 10.0 +254.0 7.0 +255.0 3.0 +263.0 13.0 +264.0 3.0 +265.0 120.0 +266.0 27.0 +267.0 13.0 +268.0 7.0 +269.0 10.0 +270.0 3.0 +277.0 3.0 +278.0 53.0 +279.0 196.0 +280.0 80.0 +281.0 40.0 +282.0 10.0 +283.0 3.0 +293.0 3.0 +294.0 282.0 +295.0 113.0 +296.0 47.0 +297.0 13.0 +309.0 3.0 +310.0 3.0 +311.0 10.0 +312.0 3.0 +326.0 27.0 +327.0 10.0 +328.0 7.0 +337.0 17.0 +338.0 3.0 +339.0 3.0 +340.0 3.0 +353.0 1000.0 +354.0 296.0 +355.0 159.0 +356.0 30.0 +357.0 7.0 +367.0 13.0 +368.0 399.0 +369.0 130.0 +370.0 63.0 +371.0 13.0 +372.0 3.0 + +RETENTIONINDEX: 2021.55 +INCHI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+ +INCHIKEY: ZVRMGCSSSYZGSM-CCEZHUSRSA-N +FORMULA: C19H38O2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000545_A202001-101-xxx_NA_2021,55_PRED_VAR5_ALK_Hexadecenoic acid, n- (1TMS) +NUM PEAKS: 116 +70.0 55.0 +71.0 58.0 +76.0 80.0 +77.0 80.0 +78.0 27.0 +79.0 131.0 +80.0 53.0 +81.0 207.0 +82.0 114.0 +83.0 139.0 +84.0 225.0 +85.0 99.0 +86.0 23.0 +87.0 19.0 +88.0 15.0 +89.0 31.0 +90.0 6.0 +91.0 55.0 +92.0 18.0 +93.0 83.0 +94.0 37.0 +95.0 171.0 +96.0 218.0 +97.0 135.0 +98.0 150.0 +99.0 48.0 +100.0 8.0 +101.0 35.0 +102.0 11.0 +105.0 38.0 +106.0 13.0 +107.0 36.0 +108.0 31.0 +109.0 85.0 +110.0 92.0 +111.0 54.0 +112.0 37.0 +113.0 16.0 +115.0 16.0 +117.0 1000.0 +118.0 95.0 +119.0 72.0 +121.0 39.0 +123.0 72.0 +124.0 40.0 +127.0 9.0 +129.0 511.0 +130.0 70.0 +131.0 91.0 +132.0 116.0 +133.0 49.0 +134.0 28.0 +135.0 28.0 +136.0 15.0 +137.0 52.0 +138.0 34.0 +139.0 18.0 +140.0 7.0 +141.0 26.0 +142.0 10.0 +145.0 211.0 +151.0 33.0 +152.0 80.0 +153.0 25.0 +155.0 67.0 +156.0 16.0 +158.0 10.0 +159.0 35.0 +160.0 14.0 +161.0 16.0 +162.0 8.0 +164.0 5.0 +165.0 19.0 +166.0 16.0 +167.0 10.0 +170.0 12.0 +171.0 37.0 +173.0 16.0 +180.0 9.0 +181.0 7.0 +183.0 19.0 +184.0 6.0 +185.0 71.0 +186.0 19.0 +187.0 14.0 +188.0 9.0 +194.0 75.0 +195.0 19.0 +197.0 9.0 +199.0 66.0 +200.0 12.0 +201.0 17.0 +211.0 21.0 +225.0 10.0 +227.0 19.0 +228.0 7.0 +236.0 41.0 +237.0 9.0 +252.0 6.0 +264.0 4.0 +268.0 7.0 +281.0 7.0 +286.0 12.0 +297.0 6.0 +300.0 8.0 +309.0 4.0 +311.0 260.0 +312.0 68.0 +314.0 10.0 +325.0 4.0 +326.0 19.0 +327.0 11.0 +364.0 6.0 +371.0 8.0 +380.0 3.0 +401.0 3.0 + +RETENTIONINDEX: 2010.27 +FORMULA: C24H60O6Si6 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A202004-101-xxx_NA_2010,27_PRED_VAR5_ALK_similar to Inositol (6TMS) +NUM PEAKS: 18 +103.0 203.0 +129.0 371.0 +143.0 96.0 +177.0 32.0 +191.0 562.0 +192.0 76.0 +205.0 44.0 +217.0 1000.0 +218.0 179.0 +219.0 60.0 +221.0 96.0 +265.0 163.0 +266.0 48.0 +305.0 434.0 +306.0 124.0 +307.0 32.0 +318.0 382.0 +319.0 127.0 + +RETENTIONINDEX: 2024.13 +INCHI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 +INCHIKEY: QHGUCRYDKWKLMG-UHFFFAOYSA-N +FORMULA: C20H43NO2Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000985_A203001-101-xxx_NA_2024,13_TRUE_VAR5_ALK_Octopamine (4TMS) +NUM PEAKS: 255 +70.0 7.0 +71.0 6.0 +72.0 21.0 +76.0 6.0 +77.0 10.0 +78.0 2.0 +79.0 2.0 +80.0 1.0 +81.0 1.0 +82.0 2.0 +83.0 5.0 +84.0 6.0 +85.0 9.0 +86.0 403.0 +87.0 41.0 +88.0 19.0 +89.0 10.0 +90.0 4.0 +91.0 25.0 +92.0 3.0 +93.0 3.0 +94.0 1.0 +95.0 8.0 +96.0 2.0 +97.0 3.0 +98.0 2.0 +99.0 5.0 +100.0 261.0 +101.0 34.0 +102.0 26.0 +103.0 22.0 +104.0 9.0 +105.0 18.0 +106.0 2.0 +107.0 5.0 +108.0 1.0 +109.0 4.0 +110.0 1.0 +111.0 2.0 +112.0 1.0 +113.0 8.0 +114.0 11.0 +115.0 21.0 +116.0 25.0 +117.0 48.0 +118.0 12.0 +119.0 24.0 +120.0 4.0 +121.0 11.0 +122.0 2.0 +123.0 4.0 +124.0 1.0 +125.0 1.0 +126.0 1.0 +127.0 1.0 +128.0 2.0 +129.0 7.0 +130.0 81.0 +131.0 60.0 +132.0 23.0 +133.0 99.0 +134.0 19.0 +135.0 28.0 +136.0 5.0 +137.0 4.0 +138.0 1.0 +139.0 1.0 +140.0 1.0 +141.0 1.0 +142.0 2.0 +143.0 6.0 +144.0 17.0 +145.0 15.0 +146.0 13.0 +150.0 5.0 +151.0 17.0 +152.0 3.0 +153.0 1.0 +154.0 1.0 +155.0 1.0 +156.0 1.0 +157.0 1.0 +158.0 17.0 +159.0 8.0 +160.0 6.0 +161.0 11.0 +162.0 5.0 +163.0 17.0 +164.0 4.0 +165.0 3.0 +166.0 1.0 +167.0 0.0 +171.0 1.0 +172.0 8.0 +173.0 4.0 +174.0 1000.0 +175.0 216.0 +176.0 93.0 +177.0 22.0 +178.0 8.0 +179.0 47.0 +180.0 9.0 +181.0 4.0 +182.0 1.0 +183.0 1.0 +185.0 1.0 +186.0 1.0 +187.0 2.0 +188.0 4.0 +189.0 4.0 +190.0 9.0 +191.0 6.0 +192.0 13.0 +193.0 39.0 +194.0 10.0 +195.0 5.0 +196.0 2.0 +197.0 1.0 +198.0 1.0 +199.0 1.0 +200.0 0.0 +201.0 0.0 +202.0 2.0 +203.0 1.0 +204.0 6.0 +205.0 4.0 +206.0 3.0 +207.0 10.0 +208.0 3.0 +209.0 7.0 +210.0 2.0 +211.0 1.0 +215.0 0.0 +216.0 1.0 +217.0 1.0 +218.0 12.0 +219.0 5.0 +220.0 4.0 +221.0 9.0 +222.0 3.0 +223.0 11.0 +224.0 3.0 +225.0 1.0 +226.0 1.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 1.0 +232.0 4.0 +233.0 3.0 +234.0 3.0 +235.0 4.0 +236.0 4.0 +237.0 33.0 +238.0 11.0 +239.0 5.0 +240.0 1.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 2.0 +247.0 1.0 +248.0 11.0 +249.0 4.0 +250.0 4.0 +251.0 30.0 +252.0 14.0 +253.0 7.0 +254.0 2.0 +255.0 1.0 +256.0 0.0 +257.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 2.0 +263.0 1.0 +264.0 34.0 +265.0 17.0 +266.0 7.0 +267.0 193.0 +268.0 47.0 +269.0 21.0 +270.0 5.0 +271.0 1.0 +272.0 0.0 +276.0 1.0 +277.0 1.0 +278.0 5.0 +279.0 7.0 +280.0 4.0 +281.0 2.0 +282.0 1.0 +283.0 0.0 +284.0 0.0 +286.0 0.0 +288.0 2.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +293.0 1.0 +294.0 1.0 +295.0 1.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 1.0 +307.0 0.0 +308.0 0.0 +314.0 0.0 +316.0 0.0 +318.0 0.0 +320.0 1.0 +321.0 1.0 +322.0 1.0 +323.0 0.0 +325.0 0.0 +328.0 0.0 +331.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 2.0 +337.0 1.0 +338.0 15.0 +339.0 5.0 +340.0 3.0 +348.0 0.0 +350.0 1.0 +352.0 9.0 +353.0 4.0 +354.0 3.0 +355.0 1.0 +357.0 0.0 +358.0 0.0 +360.0 0.0 +366.0 0.0 +368.0 0.0 +370.0 0.0 +371.0 0.0 +378.0 0.0 +391.0 0.0 +392.0 0.0 +394.0 0.0 +424.0 0.0 +425.0 3.0 +426.0 53.0 +427.0 24.0 +428.0 16.0 +432.0 0.0 +439.0 1.0 +440.0 1.0 + +RETENTIONINDEX: 2029.67 +INCHI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +INCHIKEY: SECPZKHBENQXJG-FPLPWBNLSA-N +FORMULA: C19H38O2Si +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000482_A203002-101-xxx_NA_2029,67_TRUE_VAR5_ALK_Hexadecenoic acid, 9-(Z)- (1TMS) +NUM PEAKS: 162 +70.0 91.0 +71.0 57.0 +72.0 66.0 +76.0 167.0 +77.0 154.0 +78.0 28.0 +79.0 184.0 +80.0 86.0 +81.0 381.0 +82.0 220.0 +83.0 284.0 +84.0 335.0 +85.0 76.0 +86.0 30.0 +87.0 18.0 +88.0 15.0 +89.0 59.0 +90.0 10.0 +91.0 82.0 +92.0 26.0 +93.0 113.0 +94.0 68.0 +95.0 273.0 +96.0 358.0 +97.0 243.0 +98.0 287.0 +99.0 70.0 +100.0 9.0 +101.0 26.0 +102.0 8.0 +103.0 14.0 +105.0 67.0 +106.0 17.0 +107.0 59.0 +108.0 41.0 +109.0 146.0 +110.0 156.0 +111.0 101.0 +112.0 59.0 +113.0 17.0 +114.0 6.0 +115.0 16.0 +116.0 98.0 +117.0 1000.0 +118.0 153.0 +119.0 113.0 +120.0 22.0 +121.0 62.0 +122.0 26.0 +123.0 122.0 +124.0 70.0 +125.0 34.0 +126.0 15.0 +127.0 16.0 +128.0 9.0 +129.0 873.0 +130.0 152.0 +131.0 234.0 +132.0 223.0 +133.0 103.0 +134.0 49.0 +135.0 42.0 +136.0 19.0 +137.0 55.0 +138.0 70.0 +139.0 27.0 +140.0 10.0 +141.0 29.0 +142.0 16.0 +143.0 77.0 +144.0 11.0 +145.0 372.0 +146.0 63.0 +150.0 10.0 +151.0 56.0 +152.0 84.0 +153.0 33.0 +154.0 8.0 +155.0 71.0 +156.0 21.0 +157.0 40.0 +158.0 16.0 +159.0 39.0 +160.0 10.0 +161.0 18.0 +162.0 8.0 +163.0 9.0 +164.0 5.0 +165.0 34.0 +166.0 29.0 +167.0 12.0 +168.0 11.0 +169.0 26.0 +170.0 17.0 +171.0 65.0 +172.0 25.0 +173.0 36.0 +174.0 11.0 +175.0 12.0 +176.0 5.0 +177.0 5.0 +179.0 22.0 +180.0 12.0 +181.0 12.0 +182.0 4.0 +183.0 37.0 +184.0 12.0 +185.0 70.0 +186.0 33.0 +187.0 27.0 +188.0 14.0 +189.0 9.0 +192.0 32.0 +193.0 38.0 +194.0 132.0 +195.0 29.0 +196.0 4.0 +197.0 14.0 +199.0 127.0 +200.0 25.0 +201.0 34.0 +202.0 7.0 +203.0 4.0 +207.0 19.0 +208.0 24.0 +209.0 7.0 +211.0 14.0 +212.0 4.0 +213.0 31.0 +214.0 8.0 +215.0 11.0 +216.0 4.0 +217.0 5.0 +218.0 11.0 +219.0 4.0 +221.0 5.0 +225.0 10.0 +227.0 26.0 +228.0 8.0 +229.0 18.0 +230.0 9.0 +236.0 87.0 +237.0 19.0 +239.0 7.0 +241.0 14.0 +242.0 4.0 +243.0 13.0 +244.0 16.0 +253.0 8.0 +255.0 9.0 +258.0 8.0 +267.0 15.0 +269.0 6.0 +281.0 6.0 +283.0 12.0 +284.0 4.0 +310.0 4.0 +311.0 310.0 +312.0 136.0 +313.0 38.0 +326.0 17.0 +327.0 12.0 + +RETENTIONINDEX: 2018.15 +FORMULA: C24H60O6Si6 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000000_A203010-101-xxx_NA_2018,15_PRED_VAR5_ALK_NA +NUM PEAKS: 86 +71.0 12.0 +76.0 9.0 +77.0 5.0 +81.0 9.0 +83.0 8.0 +85.0 8.0 +87.0 11.0 +99.0 10.0 +101.0 14.0 +103.0 123.0 +104.0 11.0 +105.0 7.0 +111.0 7.0 +112.0 32.0 +113.0 9.0 +116.0 23.0 +117.0 42.0 +119.0 8.0 +127.0 8.0 +129.0 116.0 +130.0 11.0 +131.0 42.0 +133.0 116.0 +134.0 13.0 +135.0 8.0 +140.0 57.0 +141.0 9.0 +143.0 32.0 +145.0 7.0 +150.0 6.0 +157.0 17.0 +161.0 32.0 +163.0 6.0 +177.0 12.0 +189.0 27.0 +191.0 578.0 +192.0 96.0 +193.0 43.0 +201.0 5.0 +203.0 6.0 +204.0 328.0 +205.0 53.0 +206.0 24.0 +207.0 11.0 +215.0 11.0 +217.0 826.0 +218.0 151.0 +219.0 63.0 +220.0 7.0 +221.0 44.0 +222.0 9.0 +230.0 34.0 +243.0 16.0 +244.0 5.0 +245.0 6.0 +258.0 325.0 +259.0 51.0 +260.0 30.0 +265.0 74.0 +266.0 18.0 +267.0 9.0 +291.0 34.0 +292.0 12.0 +293.0 42.0 +294.0 12.0 +295.0 6.0 +305.0 752.0 +306.0 205.0 +307.0 102.0 +308.0 18.0 +309.0 6.0 +318.0 1000.0 +319.0 324.0 +320.0 151.0 +321.0 35.0 +322.0 7.0 +343.0 12.0 +360.0 27.0 +367.0 19.0 +368.0 8.0 +419.0 9.0 +432.0 18.0 +433.0 15.0 +434.0 7.0 +507.0 16.0 +508.0 7.0 + +RETENTIONINDEX: 2046.19 +INCHI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) +INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N +FORMULA: C19H40O2Si +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000483_A205001-101-xxx_NA_2046,19_TRUE_VAR5_ALK_Hexadecanoic acid (1TMS) +NUM PEAKS: 108 +70.0 26.0 +71.0 42.0 +72.0 49.0 +76.0 67.0 +77.0 50.0 +79.0 31.0 +81.0 60.0 +82.0 9.0 +83.0 69.0 +84.0 28.0 +85.0 28.0 +86.0 13.0 +87.0 10.0 +88.0 7.0 +89.0 26.0 +90.0 4.0 +91.0 9.0 +93.0 19.0 +95.0 55.0 +96.0 8.0 +97.0 48.0 +98.0 38.0 +99.0 23.0 +100.0 9.0 +101.0 14.0 +102.0 4.0 +103.0 8.0 +105.0 26.0 +106.0 2.0 +107.0 10.0 +109.0 16.0 +110.0 3.0 +111.0 21.0 +112.0 10.0 +113.0 5.0 +115.0 9.0 +116.0 61.0 +117.0 1000.0 +118.0 96.0 +119.0 42.0 +121.0 7.0 +123.0 5.0 +125.0 5.0 +126.0 4.0 +127.0 5.0 +129.0 446.0 +130.0 56.0 +131.0 154.0 +132.0 394.0 +133.0 77.0 +134.0 18.0 +135.0 7.0 +139.0 4.0 +140.0 6.0 +141.0 3.0 +142.0 2.0 +143.0 35.0 +144.0 5.0 +145.0 229.0 +146.0 30.0 +153.0 3.0 +154.0 4.0 +155.0 4.0 +157.0 10.0 +158.0 2.0 +159.0 23.0 +160.0 4.0 +167.0 2.0 +168.0 2.0 +171.0 19.0 +172.0 3.0 +173.0 7.0 +174.0 7.0 +185.0 27.0 +186.0 4.0 +187.0 20.0 +188.0 5.0 +195.0 3.0 +199.0 6.0 +201.0 47.0 +202.0 8.0 +203.0 3.0 +213.0 6.0 +214.0 2.0 +215.0 6.0 +216.0 2.0 +227.0 7.0 +228.0 2.0 +229.0 10.0 +230.0 2.0 +241.0 4.0 +243.0 11.0 +255.0 2.0 +257.0 7.0 +269.0 19.0 +270.0 4.0 +271.0 4.0 +283.0 2.0 +285.0 17.0 +286.0 4.0 +299.0 4.0 +312.0 6.0 +313.0 291.0 +314.0 74.0 +315.0 19.0 +316.0 3.0 +328.0 22.0 +329.0 5.0 + +RETENTIONINDEX: 2055.7 +INCHI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +INCHIKEY: ZOAMBXDOGPRZLP-UHFFFAOYSA-N +FORMULA: C19H34N2OSi3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001040_A205009-101-xxx_NA_2055,7_TRUE_VAR5_ALK_Indole-3-acetamide (3TMS) +NUM PEAKS: 187 +70.0 37.0 +71.0 16.0 +72.0 116.0 +76.0 44.0 +77.0 44.0 +78.0 7.0 +79.0 4.0 +80.0 1.0 +81.0 1.0 +82.0 1.0 +83.0 4.0 +84.0 82.0 +85.0 14.0 +86.0 11.0 +87.0 14.0 +88.0 4.0 +89.0 5.0 +90.0 3.0 +91.0 5.0 +92.0 2.0 +93.0 6.0 +94.0 2.0 +95.0 1.0 +98.0 4.0 +99.0 4.0 +100.0 78.0 +101.0 24.0 +102.0 37.0 +103.0 29.0 +104.0 6.0 +105.0 17.0 +106.0 3.0 +107.0 2.0 +108.0 0.0 +110.0 0.0 +112.0 0.0 +113.0 6.0 +114.0 4.0 +115.0 20.0 +116.0 8.0 +117.0 21.0 +118.0 5.0 +119.0 11.0 +120.0 3.0 +121.0 2.0 +122.0 0.0 +123.0 1.0 +125.0 0.0 +126.0 1.0 +127.0 6.0 +128.0 23.0 +129.0 151.0 +130.0 89.0 +131.0 76.0 +132.0 19.0 +133.0 20.0 +134.0 7.0 +135.0 3.0 +136.0 1.0 +137.0 0.0 +138.0 0.0 +139.0 1.0 +140.0 2.0 +141.0 2.0 +142.0 7.0 +143.0 14.0 +144.0 13.0 +145.0 44.0 +146.0 15.0 +150.0 3.0 +151.0 1.0 +152.0 0.0 +153.0 1.0 +154.0 5.0 +155.0 15.0 +156.0 27.0 +157.0 7.0 +158.0 11.0 +159.0 7.0 +160.0 14.0 +161.0 3.0 +162.0 1.0 +166.0 0.0 +168.0 2.0 +169.0 6.0 +170.0 23.0 +171.0 6.0 +172.0 23.0 +173.0 7.0 +174.0 5.0 +175.0 1.0 +176.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 4.0 +183.0 3.0 +184.0 11.0 +185.0 6.0 +186.0 36.0 +187.0 17.0 +188.0 1000.0 +189.0 190.0 +190.0 93.0 +191.0 13.0 +192.0 2.0 +193.0 1.0 +194.0 1.0 +195.0 2.0 +196.0 1.0 +197.0 2.0 +198.0 5.0 +199.0 6.0 +200.0 60.0 +201.0 16.0 +202.0 396.0 +203.0 107.0 +204.0 28.0 +205.0 5.0 +206.0 1.0 +207.0 1.0 +209.0 1.0 +211.0 4.0 +212.0 2.0 +213.0 64.0 +214.0 15.0 +215.0 5.0 +216.0 5.0 +217.0 2.0 +218.0 2.0 +225.0 2.0 +226.0 1.0 +227.0 18.0 +228.0 100.0 +229.0 26.0 +230.0 10.0 +231.0 2.0 +232.0 2.0 +241.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 2.0 +245.0 1.0 +246.0 2.0 +247.0 1.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 2.0 +259.0 1.0 +260.0 2.0 +261.0 1.0 +262.0 0.0 +271.0 0.0 +272.0 1.0 +274.0 2.0 +275.0 116.0 +276.0 35.0 +277.0 13.0 +278.0 2.0 +279.0 0.0 +284.0 0.0 +285.0 1.0 +286.0 0.0 +287.0 1.0 +290.0 3.0 +291.0 1.0 +299.0 1.0 +300.0 22.0 +301.0 7.0 +302.0 4.0 +303.0 2.0 +304.0 1.0 +305.0 0.0 +317.0 1.0 +318.0 4.0 +319.0 1.0 +320.0 0.0 +324.0 0.0 +374.0 1.0 +375.0 16.0 +376.0 7.0 +377.0 3.0 +378.0 1.0 +389.0 1.0 +390.0 7.0 +391.0 3.0 +392.0 1.0 + +RETENTIONINDEX: 2076.45 +INCHI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N +FORMULA: C16H23NO3Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001137_A207010-101-xxx_NA_2076,45_TRUE_VAR5_ALK_Kynurenic acid (2TMS) +NUM PEAKS: 263 +70.0 41.0 +71.0 30.0 +72.0 69.0 +76.0 113.0 +77.0 158.0 +78.0 21.0 +79.0 26.0 +80.0 5.0 +81.0 6.0 +82.0 9.0 +83.0 28.0 +84.0 49.0 +85.0 23.0 +86.0 31.0 +87.0 38.0 +88.0 91.0 +89.0 129.0 +90.0 24.0 +91.0 51.0 +92.0 22.0 +93.0 31.0 +94.0 13.0 +95.0 8.0 +96.0 5.0 +97.0 6.0 +98.0 11.0 +99.0 43.0 +100.0 90.0 +101.0 68.0 +102.0 40.0 +103.0 71.0 +104.0 25.0 +105.0 71.0 +106.0 11.0 +107.0 14.0 +108.0 15.0 +109.0 6.0 +110.0 11.0 +111.0 2.0 +112.0 3.0 +113.0 32.0 +114.0 76.0 +115.0 253.0 +116.0 72.0 +117.0 47.0 +118.0 16.0 +119.0 36.0 +120.0 12.0 +121.0 15.0 +122.0 70.0 +123.0 8.0 +124.0 3.0 +125.0 2.0 +126.0 14.0 +127.0 70.0 +128.0 56.0 +129.0 38.0 +130.0 85.0 +131.0 85.0 +132.0 29.0 +133.0 66.0 +134.0 15.0 +135.0 12.0 +136.0 4.0 +137.0 9.0 +138.0 3.0 +139.0 4.0 +140.0 72.0 +141.0 33.0 +142.0 58.0 +143.0 71.0 +144.0 95.0 +145.0 64.0 +146.0 28.0 +150.0 2.0 +151.0 2.0 +152.0 30.0 +153.0 5.0 +154.0 19.0 +155.0 9.0 +156.0 53.0 +157.0 22.0 +158.0 99.0 +159.0 39.0 +160.0 27.0 +161.0 8.0 +162.0 4.0 +163.0 2.0 +164.0 0.0 +165.0 1.0 +166.0 1.0 +167.0 4.0 +168.0 8.0 +169.0 10.0 +170.0 54.0 +171.0 16.0 +172.0 45.0 +173.0 23.0 +174.0 12.0 +175.0 4.0 +176.0 3.0 +177.0 1.0 +178.0 1.0 +179.0 2.0 +180.0 2.0 +181.0 1.0 +182.0 6.0 +183.0 5.0 +184.0 38.0 +185.0 23.0 +186.0 123.0 +187.0 28.0 +188.0 21.0 +189.0 6.0 +190.0 4.0 +191.0 2.0 +192.0 1.0 +193.0 3.0 +194.0 1.0 +195.0 1.0 +196.0 4.0 +197.0 2.0 +198.0 15.0 +199.0 10.0 +200.0 86.0 +201.0 25.0 +202.0 99.0 +203.0 20.0 +204.0 10.0 +205.0 3.0 +206.0 2.0 +207.0 1.0 +208.0 1.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +212.0 9.0 +213.0 7.0 +214.0 122.0 +215.0 44.0 +216.0 172.0 +217.0 102.0 +218.0 45.0 +219.0 10.0 +220.0 3.0 +221.0 1.0 +222.0 1.0 +223.0 0.0 +224.0 1.0 +225.0 1.0 +226.0 2.0 +227.0 1.0 +228.0 8.0 +229.0 13.0 +230.0 44.0 +231.0 1000.0 +232.0 212.0 +233.0 58.0 +234.0 10.0 +235.0 2.0 +236.0 1.0 +237.0 1.0 +238.0 0.0 +240.0 1.0 +241.0 0.0 +242.0 8.0 +243.0 6.0 +244.0 26.0 +245.0 58.0 +246.0 49.0 +247.0 12.0 +248.0 4.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 0.0 +253.0 0.0 +254.0 1.0 +256.0 4.0 +257.0 1.0 +258.0 18.0 +259.0 6.0 +260.0 9.0 +261.0 4.0 +262.0 2.0 +263.0 1.0 +264.0 1.0 +265.0 1.0 +266.0 0.0 +269.0 0.0 +270.0 1.0 +271.0 1.0 +272.0 18.0 +273.0 8.0 +274.0 48.0 +275.0 15.0 +276.0 7.0 +277.0 2.0 +278.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 1.0 +282.0 0.0 +284.0 1.0 +285.0 2.0 +286.0 13.0 +287.0 15.0 +288.0 209.0 +289.0 134.0 +290.0 120.0 +291.0 35.0 +292.0 12.0 +293.0 3.0 +294.0 1.0 +295.0 1.0 +296.0 1.0 +297.0 0.0 +300.0 0.0 +301.0 1.0 +302.0 26.0 +303.0 21.0 +304.0 344.0 +305.0 119.0 +306.0 48.0 +307.0 12.0 +308.0 4.0 +309.0 2.0 +310.0 1.0 +311.0 1.0 +313.0 1.0 +315.0 1.0 +316.0 14.0 +317.0 26.0 +318.0 795.0 +319.0 224.0 +320.0 89.0 +321.0 17.0 +322.0 4.0 +323.0 2.0 +324.0 1.0 +325.0 1.0 +326.0 1.0 +332.0 36.0 +333.0 62.0 +334.0 20.0 +335.0 7.0 +336.0 1.0 +339.0 1.0 +340.0 1.0 +341.0 1.0 +342.0 1.0 +356.0 0.0 +357.0 1.0 +358.0 1.0 +359.0 0.0 +375.0 0.0 +377.0 0.0 +435.0 0.0 +436.0 0.0 +451.0 0.0 +453.0 0.0 +513.0 0.0 +538.0 0.0 + +RETENTIONINDEX: 2076.82 +INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +INCHIKEY: VYFYYTLLBUKUHU-UHFFFAOYSA-N +FORMULA: C20H43NO2Si4 +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001139_A208001-101-xxx_NA_2076,82_TRUE_VAR5_ALK_Dopamine (4TMS) +NUM PEAKS: 121 +70.0 6.0 +71.0 5.0 +72.0 18.0 +76.0 4.0 +77.0 9.0 +78.0 5.0 +82.0 2.0 +83.0 4.0 +85.0 7.0 +86.0 299.0 +87.0 29.0 +88.0 13.0 +89.0 5.0 +90.0 2.0 +91.0 10.0 +95.0 3.0 +97.0 2.0 +99.0 4.0 +100.0 126.0 +101.0 20.0 +102.0 22.0 +103.0 14.0 +104.0 17.0 +105.0 12.0 +106.0 1.0 +107.0 2.0 +113.0 4.0 +114.0 3.0 +115.0 11.0 +116.0 13.0 +117.0 31.0 +118.0 7.0 +119.0 17.0 +120.0 2.0 +121.0 2.0 +129.0 8.0 +130.0 37.0 +131.0 32.0 +132.0 9.0 +133.0 22.0 +134.0 4.0 +135.0 5.0 +136.0 1.0 +137.0 2.0 +143.0 2.0 +144.0 9.0 +145.0 7.0 +146.0 6.0 +150.0 3.0 +151.0 3.0 +158.0 9.0 +159.0 4.0 +160.0 2.0 +161.0 4.0 +162.0 3.0 +163.0 4.0 +164.0 1.0 +165.0 1.0 +172.0 9.0 +173.0 3.0 +174.0 1000.0 +175.0 212.0 +176.0 102.0 +177.0 19.0 +178.0 5.0 +179.0 69.0 +180.0 12.0 +181.0 6.0 +188.0 2.0 +189.0 2.0 +190.0 2.0 +191.0 3.0 +192.0 3.0 +193.0 11.0 +194.0 3.0 +195.0 3.0 +205.0 1.0 +207.0 4.0 +208.0 1.0 +209.0 6.0 +210.0 2.0 +213.0 1.0 +218.0 2.0 +219.0 2.0 +220.0 3.0 +221.0 4.0 +222.0 1.0 +223.0 3.0 +233.0 2.0 +234.0 2.0 +235.0 1.0 +236.0 1.0 +237.0 16.0 +238.0 4.0 +239.0 2.0 +248.0 9.0 +249.0 4.0 +250.0 10.0 +251.0 4.0 +252.0 3.0 +253.0 1.0 +264.0 9.0 +265.0 10.0 +266.0 3.0 +267.0 13.0 +268.0 5.0 +269.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 2.0 +338.0 12.0 +339.0 5.0 +340.0 2.0 +352.0 7.0 +353.0 2.0 +354.0 1.0 +425.0 2.0 +426.0 30.0 +427.0 13.0 +428.0 7.0 +429.0 3.0 + +RETENTIONINDEX: 2068.66 +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +FORMULA: C13H30N4O3Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000092_A209001-101-xxx_NA_2068,66_PRED_VAR5_ALK_Allantoin (3TMS) +NUM PEAKS: 190 +70.0 110.0 +71.0 106.0 +72.0 338.0 +77.0 23.0 +78.0 38.0 +79.0 156.0 +81.0 16.0 +82.0 24.0 +83.0 18.0 +84.0 35.0 +86.0 140.0 +87.0 56.0 +89.0 29.0 +90.0 23.0 +92.0 6.0 +95.0 24.0 +96.0 22.0 +97.0 19.0 +98.0 30.0 +99.0 128.0 +100.0 1000.0 +102.0 134.0 +103.0 52.0 +105.0 37.0 +106.0 10.0 +108.0 5.0 +110.0 7.0 +111.0 24.0 +112.0 17.0 +114.0 30.0 +115.0 102.0 +116.0 136.0 +122.0 5.0 +123.0 22.0 +124.0 17.0 +127.0 71.0 +129.0 181.0 +132.0 196.0 +133.0 61.0 +136.0 13.0 +137.0 18.0 +138.0 6.0 +139.0 3.0 +140.0 8.0 +143.0 43.0 +150.0 8.0 +152.0 4.0 +155.0 34.0 +157.0 43.0 +158.0 35.0 +166.0 8.0 +169.0 34.0 +170.0 27.0 +171.0 73.0 +176.0 9.0 +179.0 9.0 +184.0 20.0 +188.0 68.0 +190.0 106.0 +195.0 10.0 +196.0 5.0 +201.0 38.0 +202.0 19.0 +205.0 17.0 +206.0 3.0 +210.0 3.0 +211.0 4.0 +212.0 15.0 +213.0 9.0 +214.0 18.0 +215.0 37.0 +216.0 32.0 +217.0 18.0 +220.0 2.0 +222.0 3.0 +224.0 8.0 +225.0 10.0 +227.0 22.0 +228.0 20.0 +229.0 12.0 +230.0 18.0 +238.0 9.0 +240.0 4.0 +241.0 27.0 +242.0 39.0 +243.0 87.0 +244.0 44.0 +246.0 13.0 +248.0 4.0 +249.0 7.0 +251.0 7.0 +252.0 7.0 +257.0 15.0 +259.0 607.0 +260.0 164.0 +261.0 90.0 +264.0 2.0 +266.0 13.0 +269.0 24.0 +273.0 12.0 +277.0 8.0 +279.0 8.0 +284.0 5.0 +285.0 16.0 +289.0 11.0 +290.0 3.0 +295.0 9.0 +296.0 6.0 +300.0 8.0 +301.0 5.0 +304.0 10.0 +305.0 18.0 +307.0 14.0 +309.0 8.0 +311.0 5.0 +313.0 9.0 +315.0 23.0 +316.0 6.0 +318.0 20.0 +320.0 2.0 +330.0 11.0 +333.0 2.0 +334.0 4.0 +336.0 10.0 +337.0 2.0 +341.0 6.0 +343.0 2.0 +344.0 3.0 +345.0 2.0 +348.0 14.0 +353.0 5.0 +357.0 15.0 +358.0 20.0 +359.0 92.0 +360.0 58.0 +363.0 10.0 +364.0 23.0 +365.0 10.0 +374.0 67.0 +375.0 43.0 +378.0 2.0 +380.0 7.0 +389.0 7.0 +397.0 5.0 +398.0 5.0 +402.0 15.0 +403.0 3.0 +407.0 7.0 +416.0 10.0 +420.0 15.0 +421.0 2.0 +427.0 4.0 +428.0 5.0 +433.0 4.0 +435.0 8.0 +444.0 2.0 +455.0 4.0 +458.0 11.0 +460.0 19.0 +461.0 5.0 +462.0 9.0 +466.0 5.0 +468.0 10.0 +470.0 9.0 +471.0 18.0 +473.0 8.0 +474.0 8.0 +477.0 13.0 +480.0 17.0 +483.0 14.0 +484.0 15.0 +486.0 2.0 +487.0 18.0 +490.0 5.0 +492.0 20.0 +493.0 6.0 +495.0 2.0 +498.0 7.0 +499.0 11.0 +501.0 2.0 +502.0 6.0 +506.0 33.0 +508.0 9.0 +511.0 8.0 +515.0 12.0 +518.0 5.0 +522.0 22.0 +538.0 13.0 +539.0 6.0 +543.0 10.0 + +RETENTIONINDEX: 2080.23 +INCHI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- +INCHIKEY: CDAISMWEOUEBRE-GPIVLXJGSA-N +FORMULA: C24H60O6Si6 +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000060_A209002-101-xxx_NA_2080,23_TRUE_VAR5_ALK_Inositol, myo- (6TMS) +NUM PEAKS: 124 +72.0 48.0 +76.0 18.0 +81.0 38.0 +83.0 19.0 +85.0 15.0 +87.0 19.0 +88.0 6.0 +89.0 13.0 +99.0 18.0 +101.0 39.0 +102.0 15.0 +103.0 290.0 +104.0 34.0 +105.0 24.0 +109.0 11.0 +111.0 20.0 +113.0 19.0 +115.0 19.0 +116.0 26.0 +117.0 44.0 +119.0 24.0 +127.0 18.0 +129.0 366.0 +130.0 46.0 +131.0 138.0 +132.0 26.0 +133.0 319.0 +134.0 88.0 +135.0 35.0 +141.0 11.0 +142.0 9.0 +143.0 93.0 +144.0 14.0 +145.0 15.0 +150.0 15.0 +151.0 10.0 +153.0 7.0 +155.0 11.0 +156.0 9.0 +157.0 33.0 +158.0 6.0 +159.0 11.0 +161.0 28.0 +163.0 11.0 +169.0 9.0 +173.0 7.0 +175.0 25.0 +177.0 35.0 +178.0 6.0 +187.0 5.0 +189.0 58.0 +190.0 45.0 +191.0 595.0 +192.0 109.0 +193.0 52.0 +194.0 7.0 +201.0 8.0 +203.0 25.0 +204.0 260.0 +205.0 67.0 +206.0 26.0 +207.0 32.0 +208.0 25.0 +209.0 7.0 +215.0 15.0 +216.0 10.0 +217.0 1000.0 +218.0 204.0 +219.0 90.0 +220.0 19.0 +221.0 110.0 +222.0 27.0 +223.0 24.0 +229.0 5.0 +230.0 23.0 +231.0 15.0 +232.0 6.0 +235.0 5.0 +239.0 5.0 +243.0 24.0 +244.0 7.0 +245.0 8.0 +255.0 6.0 +265.0 180.0 +266.0 45.0 +267.0 23.0 +268.0 4.0 +271.0 6.0 +277.0 4.0 +291.0 67.0 +292.0 20.0 +293.0 25.0 +294.0 7.0 +304.0 23.0 +305.0 651.0 +306.0 193.0 +307.0 99.0 +308.0 21.0 +309.0 5.0 +317.0 19.0 +318.0 365.0 +319.0 157.0 +320.0 68.0 +321.0 18.0 +322.0 5.0 +331.0 6.0 +343.0 15.0 +344.0 7.0 +345.0 6.0 +367.0 39.0 +368.0 15.0 +369.0 9.0 +393.0 24.0 +394.0 11.0 +395.0 6.0 +417.0 5.0 +419.0 11.0 +432.0 62.0 +433.0 53.0 +434.0 26.0 +435.0 11.0 +507.0 21.0 +508.0 12.0 +509.0 7.0 + +RETENTIONINDEX: 2089.82 +INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N +FORMULA: C21H43NO4Si4 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000547_A209007-101-xxx_NA_2089,82_TRUE_VAR5_ALK_Levodopa (4TMS) +NUM PEAKS: 165 +70.0 7.0 +71.0 6.0 +72.0 30.0 +76.0 11.0 +77.0 21.0 +78.0 7.0 +83.0 4.0 +84.0 5.0 +85.0 4.0 +86.0 18.0 +87.0 7.0 +88.0 2.0 +89.0 5.0 +90.0 2.0 +91.0 10.0 +92.0 2.0 +93.0 2.0 +95.0 3.0 +97.0 2.0 +98.0 2.0 +99.0 4.0 +100.0 296.0 +101.0 50.0 +102.0 20.0 +103.0 23.0 +104.0 13.0 +105.0 18.0 +106.0 2.0 +107.0 2.0 +113.0 2.0 +114.0 1.0 +115.0 16.0 +116.0 6.0 +117.0 18.0 +118.0 5.0 +119.0 16.0 +120.0 2.0 +121.0 3.0 +123.0 1.0 +128.0 2.0 +129.0 6.0 +130.0 37.0 +131.0 35.0 +132.0 36.0 +133.0 45.0 +134.0 9.0 +135.0 7.0 +136.0 2.0 +137.0 2.0 +143.0 2.0 +144.0 4.0 +145.0 4.0 +146.0 8.0 +150.0 7.0 +151.0 7.0 +152.0 1.0 +153.0 1.0 +157.0 1.0 +158.0 4.0 +159.0 6.0 +160.0 7.0 +161.0 8.0 +162.0 4.0 +163.0 17.0 +164.0 4.0 +165.0 6.0 +166.0 6.0 +167.0 3.0 +172.0 5.0 +173.0 2.0 +174.0 7.0 +175.0 4.0 +176.0 2.0 +177.0 8.0 +178.0 3.0 +179.0 181.0 +180.0 32.0 +181.0 35.0 +182.0 5.0 +183.0 2.0 +184.0 1.0 +188.0 2.0 +189.0 2.0 +190.0 4.0 +191.0 15.0 +192.0 4.0 +193.0 7.0 +194.0 2.0 +195.0 3.0 +202.0 2.0 +203.0 9.0 +204.0 2.0 +205.0 2.0 +206.0 1.0 +207.0 4.0 +208.0 1.0 +209.0 3.0 +210.0 1.0 +216.0 1.0 +217.0 3.0 +218.0 1000.0 +219.0 215.0 +220.0 99.0 +221.0 14.0 +222.0 3.0 +223.0 3.0 +233.0 1.0 +235.0 1.0 +237.0 7.0 +238.0 2.0 +239.0 1.0 +248.0 2.0 +249.0 2.0 +250.0 2.0 +251.0 3.0 +252.0 1.0 +253.0 2.0 +254.0 1.0 +263.0 1.0 +264.0 2.0 +265.0 7.0 +266.0 3.0 +267.0 144.0 +268.0 46.0 +269.0 18.0 +270.0 3.0 +278.0 2.0 +279.0 2.0 +280.0 37.0 +281.0 16.0 +282.0 5.0 +283.0 1.0 +291.0 9.0 +292.0 3.0 +293.0 2.0 +294.0 1.0 +295.0 3.0 +296.0 1.0 +306.0 3.0 +307.0 3.0 +308.0 1.0 +352.0 1.0 +353.0 2.0 +354.0 2.0 +355.0 1.0 +366.0 2.0 +367.0 7.0 +368.0 61.0 +369.0 22.0 +370.0 10.0 +371.0 2.0 +378.0 2.0 +379.0 1.0 +380.0 14.0 +381.0 5.0 +382.0 3.0 +441.0 1.0 +442.0 10.0 +443.0 6.0 +444.0 3.0 +445.0 1.0 +470.0 8.0 +471.0 4.0 +472.0 2.0 +485.0 1.0 + +RETENTIONINDEX: 2092.03 +INCHI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 +INCHIKEY: CAHKINHBCWCHCF-JTQLQIEISA-N +FORMULA: C20H37NO4Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001046_A209016-101-xxx_NA_2092,03_TRUE_VAR5_ALK_Tyrosine, N-acetyl- (3TMS) +NUM PEAKS: 300 +70.0 21.0 +71.0 13.0 +72.0 52.0 +76.0 32.0 +77.0 57.0 +78.0 17.0 +79.0 14.0 +80.0 2.0 +81.0 3.0 +82.0 51.0 +83.0 9.0 +84.0 14.0 +85.0 15.0 +86.0 14.0 +87.0 15.0 +88.0 6.0 +89.0 35.0 +90.0 25.0 +91.0 65.0 +92.0 7.0 +93.0 5.0 +94.0 1.0 +95.0 7.0 +96.0 2.0 +97.0 2.0 +98.0 6.0 +99.0 6.0 +100.0 200.0 +101.0 57.0 +102.0 28.0 +103.0 36.0 +104.0 13.0 +105.0 29.0 +106.0 4.0 +107.0 11.0 +108.0 1.0 +109.0 4.0 +110.0 1.0 +111.0 2.0 +112.0 3.0 +113.0 5.0 +114.0 21.0 +115.0 37.0 +116.0 63.0 +117.0 40.0 +118.0 17.0 +119.0 141.0 +120.0 14.0 +121.0 11.0 +122.0 2.0 +123.0 4.0 +124.0 2.0 +125.0 1.0 +126.0 1.0 +127.0 2.0 +128.0 6.0 +129.0 11.0 +130.0 44.0 +131.0 51.0 +132.0 23.0 +133.0 89.0 +134.0 16.0 +135.0 37.0 +136.0 5.0 +137.0 5.0 +138.0 1.0 +139.0 3.0 +140.0 2.0 +141.0 2.0 +142.0 24.0 +143.0 9.0 +144.0 12.0 +145.0 13.0 +146.0 9.0 +150.0 15.0 +151.0 22.0 +152.0 3.0 +153.0 1.0 +154.0 2.0 +156.0 5.0 +157.0 3.0 +158.0 4.0 +159.0 10.0 +160.0 22.0 +161.0 24.0 +162.0 7.0 +163.0 46.0 +164.0 16.0 +165.0 12.0 +166.0 3.0 +167.0 1.0 +168.0 1.0 +169.0 1.0 +170.0 4.0 +171.0 2.0 +172.0 4.0 +173.0 3.0 +174.0 9.0 +175.0 22.0 +176.0 12.0 +177.0 52.0 +178.0 11.0 +179.0 496.0 +180.0 82.0 +181.0 24.0 +182.0 3.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 2.0 +187.0 2.0 +188.0 4.0 +189.0 9.0 +190.0 14.0 +191.0 35.0 +192.0 36.0 +193.0 27.0 +194.0 6.0 +195.0 3.0 +196.0 1.0 +197.0 0.0 +198.0 0.0 +200.0 3.0 +201.0 1.0 +202.0 7.0 +203.0 7.0 +204.0 12.0 +205.0 7.0 +206.0 6.0 +207.0 18.0 +208.0 8.0 +209.0 4.0 +210.0 1.0 +211.0 0.0 +212.0 0.0 +214.0 2.0 +215.0 1.0 +216.0 5.0 +217.0 5.0 +218.0 1000.0 +219.0 224.0 +220.0 95.0 +221.0 17.0 +222.0 4.0 +223.0 5.0 +224.0 1.0 +225.0 2.0 +226.0 0.0 +230.0 5.0 +231.0 2.0 +232.0 38.0 +233.0 11.0 +234.0 10.0 +235.0 4.0 +236.0 3.0 +237.0 2.0 +238.0 2.0 +239.0 2.0 +240.0 1.0 +241.0 1.0 +242.0 1.0 +243.0 1.0 +244.0 2.0 +245.0 6.0 +246.0 3.0 +247.0 3.0 +248.0 3.0 +249.0 16.0 +250.0 7.0 +251.0 4.0 +252.0 1.0 +253.0 1.0 +254.0 0.0 +255.0 0.0 +258.0 1.0 +259.0 2.0 +260.0 728.0 +261.0 160.0 +262.0 70.0 +263.0 11.0 +264.0 3.0 +265.0 8.0 +266.0 4.0 +267.0 5.0 +268.0 1.0 +269.0 0.0 +270.0 0.0 +276.0 0.0 +277.0 1.0 +278.0 2.0 +279.0 2.0 +280.0 10.0 +281.0 27.0 +282.0 8.0 +283.0 3.0 +284.0 1.0 +285.0 0.0 +290.0 2.0 +291.0 1.0 +292.0 3.0 +293.0 51.0 +294.0 15.0 +295.0 8.0 +296.0 2.0 +297.0 1.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 1.0 +305.0 1.0 +306.0 6.0 +307.0 4.0 +308.0 115.0 +309.0 32.0 +310.0 13.0 +311.0 3.0 +312.0 1.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +318.0 2.0 +319.0 0.0 +320.0 0.0 +321.0 1.0 +322.0 15.0 +323.0 4.0 +324.0 2.0 +325.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 4.0 +334.0 4.0 +335.0 1.0 +336.0 0.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +343.0 0.0 +345.0 0.0 +346.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 1.0 +351.0 0.0 +352.0 2.0 +353.0 1.0 +354.0 2.0 +355.0 12.0 +356.0 5.0 +357.0 3.0 +358.0 1.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +377.0 0.0 +378.0 0.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +395.0 1.0 +396.0 14.0 +397.0 8.0 +398.0 4.0 +399.0 1.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +411.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +416.0 0.0 +417.0 0.0 +420.0 0.0 +423.0 1.0 +424.0 19.0 +425.0 8.0 +426.0 4.0 +427.0 1.0 +438.0 0.0 +439.0 2.0 +440.0 1.0 +441.0 0.0 +548.0 0.0 + +RETENTIONINDEX: 2097.85 +INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) +INCHIKEY: KSEBMYQBYZTDHS-UHFFFAOYSA-N +FORMULA: C16H26O4Si2 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000009_A210001-101-xxx_NA_2097,85_TRUE_VAR5_ALK_Ferulic acid, trans- (2TMS) +NUM PEAKS: 228 +70.0 51.0 +71.0 136.0 +72.0 117.0 +76.0 201.0 +77.0 280.0 +78.0 57.0 +79.0 110.0 +80.0 13.0 +81.0 33.0 +82.0 19.0 +83.0 94.0 +84.0 26.0 +85.0 108.0 +86.0 18.0 +87.0 39.0 +88.0 183.0 +89.0 544.0 +90.0 95.0 +91.0 147.0 +92.0 39.0 +93.0 35.0 +94.0 16.0 +95.0 32.0 +96.0 13.0 +97.0 25.0 +98.0 16.0 +99.0 48.0 +100.0 17.0 +101.0 64.0 +102.0 165.0 +103.0 121.0 +104.0 50.0 +105.0 81.0 +106.0 23.0 +107.0 43.0 +108.0 11.0 +109.0 40.0 +110.0 16.0 +111.0 23.0 +113.0 29.0 +114.0 16.0 +115.0 214.0 +116.0 97.0 +117.0 301.0 +118.0 125.0 +119.0 120.0 +120.0 28.0 +121.0 30.0 +122.0 16.0 +123.0 11.0 +124.0 17.0 +125.0 43.0 +126.0 12.0 +127.0 29.0 +128.0 34.0 +129.0 60.0 +130.0 48.0 +131.0 90.0 +132.0 48.0 +133.0 110.0 +134.0 32.0 +135.0 154.0 +136.0 29.0 +137.0 70.0 +138.0 12.0 +139.0 200.0 +140.0 29.0 +141.0 22.0 +142.0 24.0 +143.0 47.0 +144.0 27.0 +145.0 295.0 +146.0 113.0 +150.0 27.0 +151.0 28.0 +152.0 9.0 +153.0 8.0 +154.0 157.0 +155.0 37.0 +156.0 10.0 +157.0 9.0 +158.0 19.0 +159.0 54.0 +160.0 251.0 +161.0 151.0 +162.0 43.0 +163.0 90.0 +164.0 27.0 +165.0 37.0 +166.0 36.0 +167.0 9.0 +168.0 14.0 +169.0 9.0 +171.0 15.0 +172.0 13.0 +173.0 55.0 +174.0 33.0 +175.0 342.0 +176.0 78.0 +177.0 59.0 +178.0 25.0 +179.0 273.0 +180.0 55.0 +181.0 24.0 +182.0 9.0 +183.0 13.0 +185.0 13.0 +186.0 12.0 +187.0 30.0 +188.0 36.0 +189.0 96.0 +190.0 219.0 +191.0 338.0 +192.0 182.0 +193.0 64.0 +194.0 16.0 +195.0 11.0 +196.0 16.0 +199.0 7.0 +201.0 16.0 +202.0 13.0 +203.0 218.0 +204.0 177.0 +205.0 107.0 +206.0 51.0 +207.0 48.0 +208.0 13.0 +209.0 104.0 +210.0 28.0 +211.0 8.0 +213.0 8.0 +215.0 5.0 +216.0 19.0 +217.0 40.0 +218.0 210.0 +219.0 467.0 +220.0 112.0 +221.0 89.0 +222.0 52.0 +223.0 34.0 +224.0 15.0 +225.0 5.0 +231.0 18.0 +232.0 30.0 +233.0 92.0 +234.0 36.0 +235.0 27.0 +236.0 25.0 +237.0 14.0 +238.0 9.0 +239.0 5.0 +245.0 18.0 +246.0 9.0 +247.0 27.0 +248.0 24.0 +249.0 844.0 +250.0 205.0 +251.0 70.0 +252.0 19.0 +253.0 20.0 +254.0 8.0 +261.0 6.0 +263.0 40.0 +264.0 61.0 +265.0 56.0 +266.0 27.0 +267.0 11.0 +270.0 6.0 +271.0 7.0 +272.0 13.0 +273.0 5.0 +275.0 6.0 +277.0 9.0 +278.0 11.0 +279.0 210.0 +280.0 73.0 +281.0 38.0 +282.0 11.0 +291.0 4.0 +292.0 12.0 +293.0 592.0 +294.0 232.0 +295.0 96.0 +296.0 24.0 +297.0 10.0 +298.0 7.0 +299.0 9.0 +300.0 18.0 +301.0 10.0 +302.0 9.0 +303.0 9.0 +304.0 9.0 +305.0 11.0 +306.0 5.0 +307.0 36.0 +308.0 750.0 +309.0 283.0 +310.0 104.0 +311.0 32.0 +312.0 9.0 +314.0 4.0 +315.0 8.0 +316.0 11.0 +317.0 7.0 +318.0 8.0 +319.0 5.0 +321.0 9.0 +322.0 18.0 +323.0 751.0 +324.0 264.0 +325.0 98.0 +326.0 24.0 +327.0 9.0 +329.0 6.0 +330.0 12.0 +331.0 8.0 +332.0 8.0 +333.0 8.0 +334.0 10.0 +335.0 7.0 +336.0 7.0 +337.0 42.0 +338.0 1000.0 +339.0 296.0 +340.0 118.0 +341.0 29.0 +342.0 12.0 +343.0 6.0 + +RETENTIONINDEX: 2109.79 +INCHI: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 +INCHIKEY: YNYAYWLBAHXHLL-UHFFFAOYSA-N +FORMULA: C21H45NO3Si4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000804_A211002-101-xxx_NA_2109,79_TRUE_VAR5_ALK_Normetadrenaline (4TMS) +NUM PEAKS: 390 +70.0 5.0 +71.0 6.0 +72.0 19.0 +76.0 6.0 +77.0 6.0 +78.0 3.0 +79.0 1.0 +80.0 1.0 +81.0 1.0 +82.0 1.0 +83.0 5.0 +84.0 6.0 +85.0 6.0 +86.0 367.0 +87.0 32.0 +88.0 13.0 +89.0 32.0 +90.0 5.0 +91.0 14.0 +92.0 2.0 +93.0 3.0 +94.0 1.0 +95.0 2.0 +96.0 1.0 +97.0 1.0 +98.0 1.0 +99.0 4.0 +100.0 184.0 +101.0 31.0 +102.0 16.0 +103.0 17.0 +104.0 8.0 +105.0 11.0 +106.0 2.0 +107.0 2.0 +108.0 1.0 +109.0 2.0 +110.0 1.0 +111.0 1.0 +112.0 1.0 +113.0 5.0 +114.0 5.0 +115.0 13.0 +116.0 11.0 +117.0 36.0 +118.0 9.0 +119.0 13.0 +120.0 3.0 +121.0 7.0 +122.0 1.0 +123.0 2.0 +124.0 1.0 +125.0 1.0 +126.0 2.0 +127.0 1.0 +128.0 2.0 +129.0 5.0 +130.0 45.0 +131.0 45.0 +132.0 14.0 +133.0 65.0 +134.0 12.0 +135.0 15.0 +136.0 3.0 +137.0 4.0 +138.0 1.0 +139.0 1.0 +140.0 1.0 +141.0 1.0 +142.0 1.0 +143.0 2.0 +144.0 9.0 +145.0 8.0 +146.0 7.0 +150.0 5.0 +151.0 3.0 +152.0 1.0 +153.0 1.0 +154.0 0.0 +155.0 0.0 +156.0 1.0 +157.0 1.0 +158.0 10.0 +159.0 5.0 +160.0 3.0 +161.0 5.0 +162.0 5.0 +163.0 11.0 +164.0 3.0 +165.0 4.0 +166.0 2.0 +167.0 1.0 +168.0 0.0 +169.0 0.0 +170.0 0.0 +171.0 1.0 +172.0 4.0 +173.0 3.0 +174.0 1000.0 +175.0 229.0 +176.0 111.0 +177.0 21.0 +178.0 5.0 +179.0 13.0 +180.0 16.0 +181.0 3.0 +182.0 2.0 +183.0 1.0 +184.0 1.0 +185.0 1.0 +186.0 1.0 +187.0 2.0 +188.0 4.0 +189.0 3.0 +190.0 5.0 +191.0 6.0 +192.0 28.0 +193.0 34.0 +194.0 25.0 +195.0 8.0 +196.0 2.0 +197.0 1.0 +198.0 1.0 +199.0 0.0 +200.0 0.0 +201.0 0.0 +202.0 2.0 +203.0 1.0 +204.0 6.0 +205.0 10.0 +206.0 5.0 +207.0 16.0 +208.0 4.0 +209.0 64.0 +210.0 12.0 +211.0 4.0 +212.0 1.0 +213.0 1.0 +214.0 4.0 +215.0 0.0 +216.0 1.0 +217.0 1.0 +218.0 10.0 +219.0 5.0 +220.0 5.0 +221.0 7.0 +222.0 7.0 +223.0 27.0 +224.0 6.0 +225.0 2.0 +226.0 1.0 +227.0 0.0 +228.0 0.0 +229.0 0.0 +230.0 0.0 +231.0 0.0 +232.0 2.0 +233.0 2.0 +234.0 2.0 +235.0 4.0 +236.0 3.0 +237.0 10.0 +238.0 5.0 +239.0 3.0 +240.0 1.0 +241.0 0.0 +242.0 0.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 1.0 +247.0 1.0 +248.0 3.0 +249.0 3.0 +250.0 2.0 +251.0 10.0 +252.0 6.0 +253.0 6.0 +254.0 6.0 +255.0 2.0 +256.0 1.0 +257.0 0.0 +258.0 0.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 1.0 +263.0 3.0 +264.0 3.0 +265.0 8.0 +266.0 4.0 +267.0 19.0 +268.0 6.0 +269.0 3.0 +270.0 1.0 +271.0 0.0 +272.0 0.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 1.0 +277.0 2.0 +278.0 5.0 +279.0 8.0 +280.0 3.0 +281.0 13.0 +282.0 4.0 +283.0 3.0 +284.0 1.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 1.0 +293.0 1.0 +294.0 13.0 +295.0 8.0 +296.0 4.0 +297.0 147.0 +298.0 39.0 +299.0 16.0 +300.0 4.0 +301.0 1.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 1.0 +307.0 1.0 +308.0 2.0 +309.0 3.0 +310.0 2.0 +311.0 1.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 0.0 +318.0 0.0 +319.0 0.0 +320.0 1.0 +321.0 0.0 +322.0 1.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +336.0 1.0 +337.0 1.0 +338.0 1.0 +339.0 1.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +345.0 0.0 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+456.0 35.0 +457.0 16.0 +458.0 8.0 +459.0 4.0 +460.0 1.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 0.0 +466.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 1.0 +471.0 1.0 +472.0 0.0 +478.0 1.0 +479.0 0.0 +480.0 0.0 +481.0 0.0 +482.0 0.0 +483.0 0.0 +484.0 0.0 +500.0 0.0 +502.0 0.0 +503.0 0.0 +521.0 0.0 +544.0 0.0 +560.0 0.0 +587.0 0.0 + +RETENTIONINDEX: 2094.62 +INCHI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) +INCHIKEY: LEHOTFFKMJEONL-UHFFFAOYSA-N +FORMULA: C17H36N4O3Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000699_A211006-101-xxx_NA_2094,62_TRUE_VAR5_ALK_Uric acid (4TMS) +NUM PEAKS: 45 +70.0 95.0 +84.0 105.0 +86.0 69.0 +98.0 41.0 +100.0 383.0 +101.0 64.0 +103.0 236.0 +115.0 46.0 +117.0 131.0 +129.0 86.0 +130.0 74.0 +131.0 240.0 +133.0 150.0 +141.0 74.0 +157.0 118.0 +158.0 117.0 +171.0 94.0 +172.0 147.0 +173.0 65.0 +174.0 70.0 +189.0 34.0 +199.0 62.0 +204.0 28.0 +205.0 60.0 +217.0 38.0 +229.0 85.0 +259.0 20.0 +326.0 51.0 +351.0 32.0 +353.0 93.0 +367.0 254.0 +368.0 126.0 +369.0 75.0 +382.0 374.0 +383.0 178.0 +384.0 89.0 +441.0 1000.0 +442.0 456.0 +443.0 234.0 +444.0 63.0 +455.0 79.0 +456.0 819.0 +457.0 348.0 +458.0 184.0 +459.0 50.0 + +RETENTIONINDEX: 2116.25 +INCHI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +INCHIKEY: ZOAMBXDOGPRZLP-UHFFFAOYSA-N +FORMULA: C16H26N2OSi2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001040_A211019-101-xxx_NA_2116,25_TRUE_VAR5_ALK_Indole-3-acetamide (2TMS) +NUM PEAKS: 483 +70.0 37.0 +71.0 14.0 +72.0 76.0 +76.0 51.0 +77.0 62.0 +78.0 12.0 +79.0 10.0 +80.0 3.0 +81.0 1.0 +82.0 1.0 +83.0 4.0 +84.0 72.0 +85.0 10.0 +86.0 8.0 +87.0 4.0 +88.0 3.0 +89.0 9.0 +90.0 4.0 +91.0 22.0 +92.0 4.0 +93.0 6.0 +94.0 3.0 +95.0 2.0 +96.0 1.0 +97.0 1.0 +98.0 2.0 +99.0 4.0 +100.0 54.0 +101.0 30.0 +102.0 61.0 +103.0 30.0 +104.0 10.0 +105.0 19.0 +106.0 4.0 +107.0 2.0 +108.0 1.0 +109.0 1.0 +110.0 0.0 +111.0 0.0 +112.0 0.0 +113.0 3.0 +114.0 3.0 +115.0 22.0 +116.0 29.0 +117.0 24.0 +118.0 5.0 +119.0 16.0 +120.0 4.0 +121.0 2.0 +122.0 1.0 +123.0 1.0 +124.0 0.0 +125.0 2.0 +126.0 2.0 +127.0 8.0 +128.0 37.0 +129.0 116.0 +130.0 211.0 +131.0 46.0 +132.0 19.0 +133.0 12.0 +134.0 7.0 +135.0 3.0 +136.0 1.0 +137.0 0.0 +138.0 0.0 +139.0 0.0 +140.0 2.0 +141.0 3.0 +142.0 7.0 +143.0 19.0 +144.0 20.0 +145.0 71.0 +146.0 29.0 +150.0 1.0 +151.0 1.0 +152.0 3.0 +153.0 3.0 +154.0 5.0 +155.0 21.0 +156.0 36.0 +157.0 7.0 +158.0 9.0 +159.0 9.0 +160.0 27.0 +161.0 11.0 +162.0 2.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 1.0 +168.0 3.0 +169.0 11.0 +170.0 36.0 +171.0 8.0 +172.0 29.0 +173.0 6.0 +174.0 9.0 +175.0 2.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 1.0 +181.0 1.0 +182.0 5.0 +183.0 9.0 +184.0 15.0 +185.0 7.0 +186.0 58.0 +187.0 27.0 +188.0 120.0 +189.0 23.0 +190.0 6.0 +191.0 1.0 +192.0 0.0 +193.0 1.0 +194.0 1.0 +195.0 1.0 +196.0 1.0 +197.0 2.0 +198.0 4.0 +199.0 5.0 +200.0 51.0 +201.0 19.0 +202.0 1000.0 +203.0 720.0 +204.0 155.0 +205.0 38.0 +206.0 4.0 +207.0 1.0 +208.0 1.0 +209.0 1.0 +210.0 1.0 +211.0 2.0 +212.0 1.0 +213.0 25.0 +214.0 5.0 +215.0 2.0 +216.0 1.0 +217.0 1.0 +218.0 2.0 +219.0 1.0 +220.0 1.0 +221.0 0.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +225.0 1.0 +226.0 0.0 +227.0 9.0 +228.0 35.0 +229.0 21.0 +230.0 19.0 +231.0 4.0 +232.0 3.0 +233.0 1.0 +234.0 1.0 +235.0 0.0 +236.0 0.0 +238.0 0.0 +240.0 0.0 +241.0 0.0 +242.0 0.0 +243.0 2.0 +244.0 2.0 +245.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +252.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 0.0 +256.0 0.0 +257.0 0.0 +258.0 1.0 +259.0 2.0 +260.0 4.0 +261.0 1.0 +262.0 1.0 +263.0 0.0 +264.0 0.0 +265.0 0.0 +266.0 0.0 +267.0 1.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 3.0 +272.0 1.0 +273.0 0.0 +274.0 0.0 +275.0 1.0 +276.0 2.0 +277.0 1.0 +278.0 2.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 0.0 +285.0 1.0 +286.0 0.0 +287.0 1.0 +288.0 1.0 +289.0 1.0 +290.0 1.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 0.0 +296.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 8.0 +301.0 2.0 +302.0 2.0 +303.0 33.0 +304.0 10.0 +305.0 3.0 +306.0 1.0 +307.0 0.0 +308.0 0.0 +309.0 1.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +317.0 1.0 +318.0 89.0 +319.0 26.0 +320.0 9.0 +321.0 2.0 +322.0 1.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 1.0 +328.0 0.0 +329.0 0.0 +332.0 0.0 +334.0 0.0 +335.0 0.0 +337.0 0.0 +338.0 1.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +344.0 0.0 +345.0 0.0 +348.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +362.0 0.0 +363.0 0.0 +365.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +372.0 0.0 +373.0 0.0 +374.0 0.0 +375.0 0.0 +376.0 0.0 +377.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +387.0 0.0 +388.0 2.0 +389.0 1.0 +390.0 0.0 +391.0 0.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 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+507.0 0.0 +508.0 0.0 +509.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +513.0 0.0 +514.0 0.0 +515.0 0.0 +516.0 0.0 +517.0 0.0 +518.0 0.0 +520.0 0.0 +521.0 0.0 +522.0 0.0 +523.0 0.0 +524.0 0.0 +525.0 1.0 +526.0 0.0 +527.0 0.0 +528.0 0.0 +529.0 0.0 +530.0 0.0 +531.0 0.0 +532.0 0.0 +533.0 0.0 +534.0 0.0 +535.0 0.0 +536.0 0.0 +537.0 0.0 +538.0 0.0 +539.0 0.0 +540.0 0.0 +541.0 0.0 +542.0 0.0 +544.0 0.0 +545.0 0.0 +546.0 0.0 +548.0 0.0 +549.0 0.0 +550.0 0.0 +552.0 0.0 +553.0 0.0 +554.0 0.0 +555.0 0.0 +556.0 0.0 +557.0 0.0 +558.0 0.0 +559.0 0.0 +560.0 0.0 +561.0 0.0 +562.0 0.0 +563.0 0.0 +564.0 0.0 +565.0 0.0 +566.0 0.0 +567.0 0.0 +568.0 0.0 +569.0 0.0 +570.0 0.0 +571.0 0.0 +572.0 0.0 +573.0 0.0 +574.0 0.0 +575.0 0.0 +576.0 0.0 +577.0 0.0 +578.0 0.0 +579.0 0.0 +580.0 0.0 +581.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 1.0 +587.0 0.0 +588.0 0.0 +589.0 0.0 +590.0 0.0 +591.0 0.0 +592.0 0.0 +593.0 0.0 +594.0 0.0 +595.0 0.0 +596.0 0.0 +597.0 0.0 +598.0 0.0 +599.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 2131.7 +INCHI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 +INCHIKEY: HPEUJPJOZXNMSJ-UHFFFAOYSA-N +FORMULA: C19H38O2 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000549_A213005-101-xxx_NA_2131,7_TRUE_VAR5_ALK_Octadecanoic acid methyl ester (FAME MIX) +NUM PEAKS: 79 +70.0 41.0 +71.0 109.0 +72.0 8.0 +76.0 17.0 +77.0 6.0 +79.0 18.0 +80.0 4.0 +81.0 44.0 +82.0 17.0 +83.0 136.0 +84.0 50.0 +85.0 49.0 +86.0 5.0 +87.0 1000.0 +88.0 84.0 +89.0 6.0 +91.0 4.0 +93.0 13.0 +94.0 4.0 +95.0 33.0 +96.0 14.0 +97.0 102.0 +98.0 40.0 +99.0 13.0 +100.0 4.0 +101.0 100.0 +102.0 10.0 +107.0 9.0 +108.0 2.0 +109.0 16.0 +110.0 7.0 +111.0 35.0 +112.0 9.0 +113.0 6.0 +114.0 1.0 +115.0 31.0 +116.0 13.0 +121.0 11.0 +123.0 8.0 +124.0 3.0 +125.0 17.0 +126.0 3.0 +127.0 2.0 +129.0 87.0 +130.0 23.0 +135.0 8.0 +137.0 4.0 +138.0 2.0 +139.0 7.0 +143.0 234.0 +144.0 24.0 +145.0 2.0 +151.0 1.0 +153.0 3.0 +157.0 40.0 +158.0 5.0 +163.0 2.0 +167.0 2.0 +171.0 20.0 +172.0 4.0 +185.0 43.0 +186.0 9.0 +199.0 98.0 +200.0 14.0 +213.0 37.0 +214.0 5.0 +222.0 1.0 +227.0 13.0 +228.0 2.0 +241.0 26.0 +242.0 4.0 +255.0 99.0 +256.0 17.0 +267.0 31.0 +268.0 5.0 +269.0 17.0 +270.0 3.0 +298.0 71.0 +299.0 13.0 + +RETENTIONINDEX: 2136.96 +INCHI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) +INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N +FORMULA: C22H44N2O3Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001048_A213018-101-xxx_NA_2136,96_TRUE_VAR5_ALK_Kynurenine (4TMS) +NUM PEAKS: 136 +70.0 74.0 +71.0 33.0 +72.0 125.0 +76.0 107.0 +77.0 103.0 +78.0 45.0 +83.0 49.0 +84.0 62.0 +85.0 84.0 +87.0 19.0 +89.0 28.0 +91.0 37.0 +92.0 17.0 +93.0 39.0 +95.0 3.0 +96.0 5.0 +97.0 7.0 +99.0 20.0 +100.0 363.0 +101.0 113.0 +102.0 69.0 +103.0 119.0 +104.0 30.0 +105.0 25.0 +107.0 29.0 +111.0 12.0 +113.0 19.0 +115.0 80.0 +116.0 54.0 +117.0 80.0 +118.0 225.0 +119.0 51.0 +122.0 8.0 +125.0 11.0 +128.0 35.0 +130.0 191.0 +131.0 153.0 +132.0 98.0 +133.0 113.0 +134.0 99.0 +135.0 20.0 +136.0 15.0 +137.0 16.0 +140.0 5.0 +141.0 3.0 +142.0 38.0 +143.0 34.0 +144.0 10.0 +145.0 34.0 +146.0 221.0 +150.0 104.0 +151.0 39.0 +157.0 8.0 +158.0 16.0 +159.0 14.0 +160.0 99.0 +162.0 78.0 +163.0 12.0 +166.0 16.0 +170.0 23.0 +172.0 41.0 +173.0 12.0 +174.0 169.0 +175.0 46.0 +176.0 38.0 +177.0 9.0 +178.0 13.0 +179.0 16.0 +183.0 8.0 +184.0 16.0 +185.0 25.0 +187.0 10.0 +188.0 39.0 +189.0 16.0 +190.0 246.0 +191.0 66.0 +192.0 103.0 +195.0 12.0 +196.0 6.0 +199.0 9.0 +200.0 21.0 +201.0 74.0 +203.0 18.0 +204.0 28.0 +205.0 20.0 +206.0 7.0 +208.0 27.0 +210.0 6.0 +213.0 13.0 +214.0 15.0 +215.0 18.0 +216.0 64.0 +217.0 147.0 +218.0 1000.0 +219.0 216.0 +220.0 44.0 +221.0 21.0 +231.0 11.0 +232.0 35.0 +234.0 7.0 +245.0 15.0 +246.0 14.0 +248.0 13.0 +260.0 7.0 +263.0 9.0 +265.0 11.0 +271.0 7.0 +275.0 2.0 +277.0 19.0 +279.0 9.0 +280.0 41.0 +281.0 8.0 +285.0 3.0 +287.0 10.0 +288.0 13.0 +289.0 90.0 +290.0 623.0 +291.0 266.0 +292.0 105.0 +293.0 26.0 +294.0 14.0 +301.0 19.0 +305.0 14.0 +306.0 6.0 +307.0 15.0 +317.0 11.0 +318.0 10.0 +319.0 5.0 +342.0 7.0 +377.0 18.0 +378.0 37.0 +379.0 713.0 +380.0 334.0 +381.0 147.0 +392.0 14.0 +393.0 3.0 + +RETENTIONINDEX: 2131.48 +INCHI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 +INCHIKEY: CAHKINHBCWCHCF-JTQLQIEISA-N +FORMULA: C17H29NO4Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001046_A213019-101-xxx_NA_2131,48_TRUE_VAR5_ALK_Tyrosine, N-acetyl- (2TMS) +NUM PEAKS: 184 +70.0 8.0 +71.0 9.0 +72.0 19.0 +76.0 42.0 +77.0 62.0 +78.0 23.0 +79.0 18.0 +80.0 2.0 +81.0 2.0 +82.0 25.0 +83.0 6.0 +84.0 6.0 +85.0 12.0 +86.0 14.0 +88.0 6.0 +89.0 48.0 +90.0 45.0 +91.0 88.0 +92.0 10.0 +93.0 5.0 +94.0 1.0 +95.0 8.0 +96.0 2.0 +97.0 1.0 +98.0 1.0 +99.0 5.0 +100.0 9.0 +101.0 6.0 +102.0 16.0 +103.0 26.0 +104.0 16.0 +105.0 28.0 +106.0 5.0 +107.0 18.0 +108.0 2.0 +109.0 4.0 +110.0 1.0 +111.0 1.0 +112.0 2.0 +113.0 1.0 +114.0 3.0 +115.0 19.0 +116.0 81.0 +117.0 40.0 +118.0 30.0 +119.0 44.0 +120.0 6.0 +121.0 9.0 +122.0 1.0 +123.0 4.0 +124.0 1.0 +127.0 1.0 +128.0 4.0 +129.0 6.0 +130.0 40.0 +131.0 32.0 +132.0 24.0 +133.0 29.0 +134.0 10.0 +135.0 34.0 +136.0 5.0 +137.0 4.0 +139.0 6.0 +141.0 1.0 +142.0 8.0 +143.0 8.0 +144.0 7.0 +145.0 21.0 +146.0 40.0 +150.0 11.0 +151.0 20.0 +152.0 3.0 +153.0 1.0 +156.0 3.0 +157.0 0.0 +158.0 2.0 +159.0 4.0 +160.0 10.0 +161.0 16.0 +162.0 7.0 +163.0 41.0 +164.0 17.0 +165.0 13.0 +166.0 5.0 +167.0 1.0 +169.0 3.0 +170.0 1.0 +171.0 2.0 +172.0 3.0 +173.0 13.0 +174.0 5.0 +175.0 15.0 +176.0 13.0 +177.0 30.0 +178.0 14.0 +179.0 1000.0 +180.0 161.0 +181.0 46.0 +182.0 4.0 +186.0 4.0 +187.0 1.0 +188.0 2.0 +189.0 4.0 +190.0 12.0 +191.0 13.0 +192.0 31.0 +193.0 9.0 +194.0 2.0 +195.0 1.0 +200.0 0.0 +202.0 2.0 +203.0 7.0 +204.0 3.0 +205.0 3.0 +206.0 12.0 +207.0 17.0 +208.0 38.0 +209.0 8.0 +210.0 2.0 +211.0 0.0 +216.0 1.0 +217.0 2.0 +218.0 7.0 +219.0 42.0 +220.0 12.0 +221.0 7.0 +222.0 2.0 +223.0 5.0 +224.0 2.0 +225.0 1.0 +232.0 2.0 +233.0 6.0 +234.0 4.0 +235.0 2.0 +236.0 1.0 +237.0 1.0 +239.0 1.0 +246.0 6.0 +247.0 2.0 +248.0 2.0 +249.0 56.0 +250.0 17.0 +251.0 7.0 +252.0 1.0 +260.0 2.0 +261.0 2.0 +262.0 1.0 +263.0 0.0 +265.0 5.0 +266.0 2.0 +267.0 3.0 +268.0 1.0 +269.0 1.0 +277.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 1.0 +282.0 2.0 +283.0 1.0 +284.0 0.0 +292.0 2.0 +293.0 153.0 +294.0 45.0 +295.0 17.0 +296.0 3.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 0.0 +306.0 1.0 +307.0 6.0 +308.0 253.0 +309.0 70.0 +310.0 28.0 +311.0 6.0 +312.0 1.0 +331.0 0.0 +350.0 0.0 +351.0 1.0 +352.0 33.0 +353.0 10.0 +354.0 4.0 +367.0 1.0 +368.0 0.0 + +RETENTIONINDEX: 2135.55 +INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N +FORMULA: C18H32O4Si3 +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000649_A214001-101-xxx_NA_2135,55_TRUE_VAR5_ALK_Caffeic acid, trans- (3TMS) +NUM PEAKS: 169 +70.0 12.0 +71.0 21.0 +72.0 33.0 +76.0 20.0 +77.0 29.0 +78.0 6.0 +79.0 17.0 +81.0 6.0 +83.0 23.0 +84.0 9.0 +85.0 16.0 +86.0 3.0 +87.0 63.0 +88.0 28.0 +89.0 57.0 +90.0 6.0 +91.0 14.0 +92.0 2.0 +93.0 5.0 +95.0 6.0 +99.0 6.0 +101.0 11.0 +102.0 16.0 +103.0 36.0 +104.0 7.0 +105.0 19.0 +106.0 2.0 +107.0 8.0 +109.0 9.0 +110.0 3.0 +111.0 5.0 +113.0 5.0 +114.0 3.0 +115.0 52.0 +116.0 16.0 +117.0 67.0 +118.0 8.0 +119.0 18.0 +120.0 3.0 +121.0 7.0 +123.0 3.0 +127.0 6.0 +128.0 11.0 +129.0 31.0 +130.0 7.0 +131.0 41.0 +132.0 7.0 +133.0 56.0 +134.0 8.0 +135.0 44.0 +136.0 7.0 +137.0 17.0 +138.0 2.0 +139.0 3.0 +141.0 6.0 +142.0 3.0 +143.0 18.0 +144.0 4.0 +145.0 16.0 +146.0 3.0 +150.0 4.0 +151.0 4.0 +155.0 3.0 +157.0 11.0 +159.0 7.0 +160.0 27.0 +161.0 26.0 +162.0 7.0 +163.0 35.0 +164.0 8.0 +165.0 4.0 +166.0 3.0 +167.0 2.0 +171.0 4.0 +172.0 6.0 +173.0 12.0 +174.0 3.0 +175.0 36.0 +176.0 7.0 +177.0 10.0 +178.0 3.0 +179.0 18.0 +180.0 3.0 +181.0 3.0 +185.0 5.0 +186.0 2.0 +187.0 4.0 +188.0 3.0 +189.0 23.0 +190.0 18.0 +191.0 188.0 +192.0 47.0 +193.0 18.0 +194.0 3.0 +195.0 4.0 +201.0 2.0 +202.0 2.0 +203.0 19.0 +204.0 17.0 +205.0 44.0 +206.0 11.0 +207.0 10.0 +208.0 2.0 +209.0 4.0 +210.0 2.0 +211.0 1.0 +216.0 4.0 +217.0 24.0 +218.0 9.0 +219.0 1000.0 +220.0 177.0 +221.0 57.0 +222.0 7.0 +223.0 9.0 +224.0 4.0 +231.0 4.0 +232.0 2.0 +233.0 31.0 +234.0 9.0 +235.0 5.0 +236.0 2.0 +237.0 2.0 +247.0 7.0 +248.0 2.0 +249.0 82.0 +250.0 21.0 +251.0 10.0 +252.0 2.0 +261.0 2.0 +263.0 7.0 +264.0 3.0 +265.0 7.0 +266.0 2.0 +267.0 16.0 +268.0 4.0 +269.0 2.0 +277.0 3.0 +278.0 5.0 +279.0 5.0 +280.0 9.0 +281.0 3.0 +289.0 1.0 +291.0 9.0 +292.0 11.0 +293.0 46.0 +294.0 12.0 +295.0 5.0 +305.0 3.0 +306.0 2.0 +307.0 53.0 +308.0 20.0 +309.0 8.0 +310.0 2.0 +321.0 2.0 +323.0 2.0 +324.0 3.0 +337.0 2.0 +338.0 3.0 +380.0 3.0 +381.0 81.0 +382.0 40.0 +383.0 16.0 +384.0 5.0 +395.0 18.0 +396.0 292.0 +397.0 113.0 +398.0 52.0 +399.0 13.0 +400.0 3.0 + +RETENTIONINDEX: 2132.12 +INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +INCHIKEY: UYTPUPDQBNUYGX-UHFFFAOYSA-N +FORMULA: C14H29N5OSi3 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000099_A214002-101-xxx_NA_2132,12_TRUE_VAR5_ALK_Guanine (3TMS) +NUM PEAKS: 171 +70.0 57.0 +71.0 59.0 +72.0 105.0 +76.0 16.0 +77.0 23.0 +81.0 8.0 +82.0 8.0 +84.0 154.0 +85.0 70.0 +86.0 42.0 +87.0 39.0 +89.0 8.0 +92.0 8.0 +94.0 7.0 +95.0 13.0 +96.0 9.0 +97.0 11.0 +98.0 43.0 +99.0 213.0 +100.0 131.0 +101.0 34.0 +102.0 17.0 +103.0 19.0 +105.0 10.0 +109.0 4.0 +110.0 16.0 +111.0 45.0 +112.0 16.0 +113.0 24.0 +114.0 17.0 +115.0 31.0 +116.0 20.0 +117.0 33.0 +118.0 8.0 +119.0 6.0 +123.0 8.0 +124.0 16.0 +125.0 21.0 +126.0 14.0 +127.0 13.0 +128.0 19.0 +129.0 9.0 +130.0 47.0 +131.0 128.0 +132.0 57.0 +133.0 34.0 +134.0 9.0 +135.0 4.0 +136.0 8.0 +137.0 5.0 +138.0 14.0 +139.0 16.0 +140.0 15.0 +141.0 35.0 +142.0 24.0 +143.0 25.0 +144.0 15.0 +145.0 3.0 +150.0 8.0 +151.0 9.0 +152.0 17.0 +153.0 11.0 +154.0 9.0 +155.0 22.0 +156.0 23.0 +157.0 44.0 +158.0 98.0 +159.0 23.0 +160.0 10.0 +164.0 5.0 +165.0 8.0 +166.0 34.0 +167.0 16.0 +168.0 22.0 +169.0 36.0 +170.0 13.0 +171.0 88.0 +172.0 29.0 +173.0 36.0 +174.0 7.0 +175.0 3.0 +177.0 3.0 +178.0 4.0 +179.0 7.0 +180.0 53.0 +181.0 21.0 +182.0 23.0 +183.0 11.0 +184.0 7.0 +185.0 4.0 +187.0 4.0 +188.0 5.0 +189.0 3.0 +190.0 35.0 +191.0 6.0 +192.0 4.0 +193.0 4.0 +194.0 7.0 +195.0 5.0 +196.0 7.0 +197.0 12.0 +198.0 24.0 +199.0 7.0 +200.0 4.0 +204.0 3.0 +205.0 5.0 +206.0 6.0 +207.0 4.0 +208.0 9.0 +209.0 5.0 +210.0 6.0 +211.0 4.0 +212.0 3.0 +221.0 12.0 +222.0 17.0 +223.0 18.0 +224.0 7.0 +225.0 3.0 +234.0 3.0 +235.0 3.0 +236.0 4.0 +237.0 25.0 +238.0 86.0 +239.0 29.0 +240.0 11.0 +241.0 4.0 +248.0 4.0 +250.0 3.0 +251.0 7.0 +252.0 6.0 +253.0 8.0 +254.0 6.0 +262.0 43.0 +263.0 15.0 +264.0 162.0 +265.0 36.0 +266.0 19.0 +267.0 12.0 +268.0 6.0 +276.0 3.0 +277.0 7.0 +278.0 55.0 +279.0 28.0 +280.0 36.0 +281.0 9.0 +282.0 3.0 +292.0 2.0 +293.0 28.0 +294.0 36.0 +295.0 15.0 +296.0 5.0 +310.0 3.0 +322.0 3.0 +323.0 4.0 +336.0 20.0 +337.0 11.0 +338.0 5.0 +350.0 7.0 +351.0 59.0 +352.0 1000.0 +353.0 368.0 +354.0 176.0 +355.0 42.0 +356.0 10.0 +357.0 3.0 +366.0 24.0 +367.0 315.0 +368.0 109.0 +369.0 50.0 +370.0 11.0 +371.0 3.0 + +RETENTIONINDEX: 2152.83 +INCHI: InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 +INCHIKEY: GLDOVTGHNKAZLK-UHFFFAOYSA-N +FORMULA: C21H46OSi +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000704_A215001-101-xxx_NA_2152,83_PRED_VAR5_ALK_Octadecan-1-ol, n- (1TMS) +NUM PEAKS: 99 +70.0 54.0 +71.0 222.0 +72.0 43.0 +76.0 92.0 +77.0 79.0 +78.0 4.0 +79.0 13.0 +80.0 4.0 +81.0 64.0 +82.0 43.0 +83.0 379.0 +84.0 42.0 +85.0 150.0 +86.0 12.0 +87.0 36.0 +88.0 20.0 +89.0 280.0 +90.0 27.0 +91.0 121.0 +92.0 10.0 +93.0 9.0 +95.0 50.0 +96.0 28.0 +97.0 439.0 +98.0 44.0 +99.0 86.0 +100.0 13.0 +101.0 147.0 +102.0 18.0 +103.0 484.0 +104.0 45.0 +105.0 18.0 +107.0 2.0 +109.0 23.0 +110.0 11.0 +111.0 220.0 +112.0 25.0 +113.0 45.0 +114.0 7.0 +115.0 86.0 +116.0 8.0 +117.0 8.0 +118.0 2.0 +121.0 2.0 +123.0 10.0 +124.0 6.0 +125.0 85.0 +126.0 12.0 +127.0 19.0 +128.0 2.0 +129.0 57.0 +130.0 7.0 +131.0 16.0 +132.0 2.0 +137.0 5.0 +138.0 5.0 +139.0 27.0 +140.0 6.0 +141.0 10.0 +143.0 23.0 +144.0 2.0 +145.0 10.0 +152.0 2.0 +153.0 12.0 +154.0 4.0 +155.0 5.0 +157.0 13.0 +159.0 5.0 +167.0 6.0 +168.0 2.0 +169.0 2.0 +171.0 11.0 +173.0 2.0 +181.0 4.0 +185.0 10.0 +187.0 2.0 +195.0 2.0 +196.0 2.0 +199.0 10.0 +213.0 11.0 +214.0 4.0 +224.0 5.0 +227.0 12.0 +228.0 5.0 +241.0 14.0 +242.0 2.0 +252.0 5.0 +255.0 11.0 +256.0 5.0 +269.0 5.0 +311.0 15.0 +312.0 5.0 +325.0 4.0 +327.0 1000.0 +328.0 409.0 +329.0 106.0 +330.0 16.0 +331.0 2.0 +341.0 2.0 + +RETENTIONINDEX: 2150.05 +INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +INCHIKEY: HNDVDQJCIGZPNO-UHFFFAOYSA-N +FORMULA: C18H41N3O2Si4 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000039_A215003-101-xxx_NA_2150,05_TRUE_VAR5_ALK_Histidine (4TMS) +NUM PEAKS: 221 +70.0 88.0 +71.0 49.0 +72.0 160.0 +76.0 37.0 +77.0 88.0 +78.0 15.0 +79.0 59.0 +80.0 5.0 +81.0 48.0 +82.0 27.0 +83.0 53.0 +84.0 131.0 +85.0 69.0 +86.0 44.0 +87.0 16.0 +88.0 3.0 +92.0 6.0 +93.0 12.0 +94.0 8.0 +95.0 15.0 +96.0 11.0 +97.0 14.0 +98.0 42.0 +99.0 21.0 +100.0 1000.0 +101.0 117.0 +102.0 54.0 +103.0 104.0 +104.0 11.0 +105.0 9.0 +108.0 2.0 +109.0 4.0 +110.0 23.0 +111.0 26.0 +112.0 65.0 +113.0 37.0 +114.0 25.0 +115.0 23.0 +116.0 17.0 +117.0 45.0 +118.0 5.0 +119.0 13.0 +121.0 5.0 +123.0 7.0 +124.0 16.0 +125.0 13.0 +126.0 16.0 +127.0 13.0 +128.0 7.0 +129.0 9.0 +130.0 131.0 +131.0 127.0 +132.0 49.0 +133.0 106.0 +134.0 17.0 +135.0 13.0 +136.0 4.0 +137.0 15.0 +138.0 9.0 +139.0 34.0 +140.0 8.0 +141.0 8.0 +142.0 12.0 +143.0 15.0 +144.0 7.0 +145.0 6.0 +146.0 56.0 +150.0 12.0 +151.0 19.0 +152.0 7.0 +153.0 303.0 +154.0 300.0 +155.0 128.0 +156.0 29.0 +157.0 11.0 +158.0 14.0 +160.0 5.0 +161.0 4.0 +163.0 10.0 +164.0 5.0 +165.0 11.0 +166.0 54.0 +167.0 26.0 +168.0 9.0 +169.0 5.0 +170.0 11.0 +171.0 6.0 +172.0 207.0 +173.0 39.0 +174.0 30.0 +175.0 6.0 +178.0 3.0 +179.0 4.0 +180.0 5.0 +181.0 9.0 +182.0 11.0 +183.0 9.0 +184.0 41.0 +185.0 10.0 +186.0 3.0 +187.0 4.0 +188.0 10.0 +189.0 7.0 +190.0 11.0 +191.0 541.0 +192.0 91.0 +193.0 47.0 +194.0 9.0 +195.0 8.0 +196.0 3.0 +197.0 5.0 +198.0 9.0 +199.0 4.0 +200.0 7.0 +202.0 8.0 +203.0 3.0 +204.0 31.0 +205.0 11.0 +206.0 7.0 +208.0 9.0 +209.0 5.0 +210.0 4.0 +211.0 45.0 +212.0 14.0 +213.0 10.0 +216.0 1.0 +217.0 15.0 +218.0 6.0 +219.0 3.0 +220.0 6.0 +222.0 8.0 +223.0 6.0 +224.0 7.0 +225.0 21.0 +226.0 299.0 +227.0 160.0 +228.0 46.0 +229.0 9.0 +230.0 4.0 +232.0 7.0 +236.0 4.0 +237.0 9.0 +238.0 71.0 +239.0 25.0 +240.0 8.0 +241.0 3.0 +243.0 2.0 +245.0 3.0 +246.0 63.0 +247.0 13.0 +248.0 8.0 +252.0 10.0 +253.0 6.0 +254.0 27.0 +255.0 9.0 +256.0 4.0 +258.0 2.0 +260.0 4.0 +263.0 3.0 +266.0 3.0 +267.0 54.0 +271.0 3.0 +272.0 1.0 +274.0 2.0 +275.0 12.0 +276.0 2.0 +285.0 2.0 +289.0 5.0 +290.0 661.0 +291.0 182.0 +292.0 81.0 +293.0 10.0 +294.0 6.0 +296.0 3.0 +301.0 4.0 +310.0 30.0 +311.0 11.0 +312.0 7.0 +313.0 3.0 +317.0 1.0 +325.0 14.0 +326.0 620.0 +327.0 199.0 +328.0 84.0 +329.0 28.0 +331.0 2.0 +338.0 5.0 +340.0 5.0 +344.0 2.0 +347.0 1.0 +349.0 3.0 +354.0 1.0 +365.0 2.0 +369.0 14.0 +382.0 2.0 +384.0 1.0 +385.0 2.0 +398.0 1.0 +399.0 5.0 +400.0 126.0 +401.0 69.0 +402.0 37.0 +403.0 12.0 +404.0 3.0 +418.0 3.0 +422.0 3.0 +426.0 1.0 +427.0 18.0 +428.0 259.0 +429.0 105.0 +430.0 51.0 +431.0 11.0 +442.0 2.0 +443.0 4.0 +498.0 1.0 +511.0 1.0 +515.0 1.0 +530.0 1.0 +534.0 2.0 +566.0 1.0 +570.0 3.0 + +RETENTIONINDEX: 2168.6 +INCHI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) +INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N +FORMULA: C16H28N2O3Si2 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001048_A216013-101-xxx_NA_2168,6_TRUE_VAR5_ALK_Kynurenine (2TMS) +NUM PEAKS: 208 +70.0 27.0 +71.0 14.0 +72.0 25.0 +76.0 52.0 +77.0 55.0 +78.0 10.0 +79.0 14.0 +80.0 2.0 +81.0 2.0 +82.0 2.0 +83.0 5.0 +84.0 10.0 +85.0 13.0 +86.0 21.0 +87.0 25.0 +88.0 7.0 +89.0 29.0 +90.0 27.0 +91.0 68.0 +92.0 42.0 +93.0 21.0 +94.0 7.0 +95.0 5.0 +96.0 3.0 +97.0 2.0 +98.0 2.0 +99.0 5.0 +100.0 7.0 +101.0 10.0 +102.0 14.0 +103.0 17.0 +104.0 8.0 +105.0 22.0 +106.0 9.0 +107.0 7.0 +108.0 2.0 +109.0 1.0 +110.0 5.0 +111.0 1.0 +113.0 1.0 +114.0 6.0 +115.0 11.0 +116.0 19.0 +117.0 50.0 +118.0 91.0 +119.0 37.0 +120.0 155.0 +121.0 22.0 +122.0 4.0 +123.0 2.0 +124.0 1.0 +125.0 2.0 +126.0 1.0 +127.0 1.0 +128.0 9.0 +129.0 10.0 +130.0 112.0 +131.0 45.0 +132.0 48.0 +133.0 37.0 +134.0 88.0 +135.0 22.0 +136.0 15.0 +137.0 2.0 +138.0 1.0 +141.0 1.0 +142.0 3.0 +143.0 9.0 +144.0 49.0 +145.0 63.0 +146.0 97.0 +150.0 68.0 +151.0 11.0 +152.0 8.0 +153.0 2.0 +154.0 1.0 +156.0 4.0 +157.0 1.0 +158.0 9.0 +159.0 6.0 +160.0 12.0 +161.0 16.0 +162.0 18.0 +163.0 8.0 +164.0 8.0 +165.0 7.0 +166.0 2.0 +169.0 1.0 +170.0 2.0 +171.0 3.0 +172.0 10.0 +173.0 5.0 +174.0 139.0 +175.0 30.0 +176.0 39.0 +177.0 8.0 +178.0 13.0 +179.0 3.0 +180.0 1.0 +182.0 1.0 +183.0 2.0 +184.0 5.0 +185.0 3.0 +186.0 4.0 +187.0 2.0 +188.0 6.0 +189.0 5.0 +190.0 7.0 +191.0 15.0 +192.0 1000.0 +193.0 170.0 +194.0 48.0 +195.0 4.0 +196.0 1.0 +197.0 1.0 +199.0 1.0 +200.0 1.0 +201.0 4.0 +202.0 71.0 +203.0 16.0 +204.0 12.0 +205.0 7.0 +206.0 10.0 +207.0 23.0 +208.0 28.0 +209.0 7.0 +210.0 2.0 +211.0 4.0 +214.0 1.0 +215.0 1.0 +216.0 5.0 +217.0 14.0 +218.0 160.0 +219.0 52.0 +220.0 17.0 +221.0 36.0 +222.0 9.0 +223.0 7.0 +224.0 1.0 +225.0 1.0 +229.0 2.0 +230.0 4.0 +231.0 3.0 +232.0 6.0 +233.0 19.0 +234.0 7.0 +235.0 79.0 +236.0 17.0 +237.0 5.0 +238.0 1.0 +245.0 9.0 +246.0 15.0 +247.0 15.0 +248.0 6.0 +249.0 1.0 +250.0 1.0 +258.0 0.0 +261.0 3.0 +262.0 26.0 +263.0 7.0 +264.0 4.0 +265.0 3.0 +266.0 4.0 +267.0 7.0 +276.0 1.0 +277.0 0.0 +278.0 0.0 +279.0 2.0 +280.0 1.0 +281.0 29.0 +290.0 7.0 +291.0 3.0 +292.0 3.0 +293.0 2.0 +299.0 2.0 +304.0 1.0 +307.0 1.0 +319.0 4.0 +320.0 42.0 +321.0 12.0 +322.0 5.0 +323.0 1.0 +324.0 1.0 +327.0 6.0 +330.0 0.0 +334.0 12.0 +335.0 11.0 +336.0 4.0 +337.0 10.0 +338.0 4.0 +339.0 2.0 +341.0 8.0 +351.0 3.0 +352.0 23.0 +353.0 7.0 +354.0 3.0 +355.0 17.0 +356.0 9.0 +372.0 1.0 +378.0 1.0 +387.0 1.0 +405.0 1.0 +444.0 0.0 +499.0 1.0 +500.0 1.0 +538.0 1.0 +549.0 0.0 +572.0 1.0 + +RETENTIONINDEX: 2215.81 +INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +INCHIKEY: DUUGKQCEGZLZNO-UHFFFAOYSA-N +FORMULA: C19H33NO3Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001070_A218008-101-xxx_NA_2215,81_TRUE_VAR5_ALK_Indole-3-acetic acid, 5-hydroxy-, 1H- (3TMS) +NUM PEAKS: 390 +70.0 14.0 +71.0 13.0 +72.0 36.0 +76.0 28.0 +77.0 42.0 +78.0 6.0 +79.0 6.0 +80.0 2.0 +81.0 3.0 +82.0 2.0 +83.0 15.0 +84.0 12.0 +85.0 9.0 +86.0 4.0 +87.0 11.0 +88.0 6.0 +89.0 22.0 +90.0 5.0 +91.0 11.0 +92.0 3.0 +93.0 10.0 +94.0 4.0 +95.0 6.0 +96.0 3.0 +97.0 3.0 +98.0 2.0 +99.0 5.0 +100.0 13.0 +101.0 39.0 +102.0 16.0 +103.0 21.0 +104.0 5.0 +105.0 17.0 +106.0 4.0 +107.0 7.0 +108.0 2.0 +109.0 5.0 +110.0 1.0 +111.0 1.0 +112.0 1.0 +113.0 5.0 +114.0 7.0 +115.0 58.0 +116.0 19.0 +117.0 35.0 +118.0 7.0 +119.0 18.0 +120.0 5.0 +121.0 14.0 +122.0 3.0 +123.0 2.0 +124.0 1.0 +125.0 1.0 +126.0 2.0 +127.0 10.0 +128.0 43.0 +129.0 19.0 +130.0 23.0 +131.0 38.0 +132.0 13.0 +133.0 36.0 +134.0 8.0 +135.0 9.0 +136.0 2.0 +137.0 1.0 +138.0 1.0 +139.0 1.0 +140.0 6.0 +141.0 9.0 +142.0 40.0 +143.0 22.0 +144.0 18.0 +145.0 25.0 +146.0 41.0 +150.0 3.0 +151.0 1.0 +152.0 2.0 +153.0 2.0 +154.0 10.0 +155.0 5.0 +156.0 21.0 +157.0 9.0 +158.0 10.0 +159.0 17.0 +160.0 9.0 +161.0 8.0 +162.0 4.0 +163.0 2.0 +164.0 1.0 +165.0 1.0 +166.0 1.0 +167.0 2.0 +168.0 3.0 +169.0 7.0 +170.0 19.0 +171.0 9.0 +172.0 31.0 +173.0 12.0 +174.0 23.0 +175.0 14.0 +176.0 5.0 +177.0 3.0 +178.0 1.0 +179.0 3.0 +180.0 2.0 +181.0 1.0 +182.0 6.0 +183.0 4.0 +184.0 20.0 +185.0 13.0 +186.0 60.0 +187.0 16.0 +188.0 17.0 +189.0 12.0 +190.0 5.0 +191.0 3.0 +192.0 5.0 +193.0 5.0 +194.0 2.0 +195.0 2.0 +196.0 17.0 +197.0 4.0 +198.0 10.0 +199.0 7.0 +200.0 37.0 +201.0 19.0 +202.0 201.0 +203.0 68.0 +204.0 20.0 +205.0 6.0 +206.0 2.0 +207.0 4.0 +208.0 2.0 +209.0 1.0 +210.0 1.0 +211.0 1.0 +212.0 3.0 +213.0 3.0 +214.0 9.0 +215.0 10.0 +216.0 39.0 +217.0 24.0 +218.0 36.0 +219.0 9.0 +220.0 4.0 +221.0 2.0 +222.0 1.0 +223.0 1.0 +224.0 1.0 +225.0 0.0 +226.0 2.0 +227.0 1.0 +228.0 3.0 +229.0 2.0 +230.0 21.0 +231.0 9.0 +232.0 11.0 +233.0 15.0 +234.0 6.0 +235.0 2.0 +236.0 1.0 +237.0 0.0 +238.0 0.0 +239.0 0.0 +240.0 1.0 +241.0 1.0 +242.0 4.0 +243.0 2.0 +244.0 13.0 +245.0 5.0 +246.0 7.0 +247.0 4.0 +248.0 5.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 0.0 +253.0 0.0 +254.0 1.0 +255.0 1.0 +256.0 3.0 +257.0 2.0 +258.0 9.0 +259.0 4.0 +260.0 41.0 +261.0 13.0 +262.0 6.0 +263.0 2.0 +264.0 1.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 1.0 +271.0 1.0 +272.0 3.0 +273.0 2.0 +274.0 17.0 +275.0 8.0 +276.0 7.0 +277.0 3.0 +278.0 1.0 +279.0 0.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 0.0 +285.0 0.0 +286.0 2.0 +287.0 2.0 +288.0 51.0 +289.0 23.0 +290.0 1000.0 +291.0 290.0 +292.0 114.0 +293.0 21.0 +294.0 4.0 +295.0 1.0 +296.0 1.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 2.0 +303.0 1.0 +304.0 9.0 +305.0 3.0 +306.0 3.0 +307.0 1.0 +308.0 1.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 0.0 +313.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 1.0 +317.0 2.0 +318.0 4.0 +319.0 2.0 +320.0 2.0 +321.0 1.0 +322.0 0.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 0.0 +331.0 0.0 +332.0 1.0 +333.0 1.0 +334.0 4.0 +335.0 2.0 +336.0 1.0 +337.0 1.0 +338.0 1.0 +339.0 1.0 +340.0 1.0 +341.0 1.0 +342.0 1.0 +343.0 0.0 +344.0 1.0 +345.0 0.0 +346.0 1.0 +347.0 1.0 +348.0 3.0 +349.0 2.0 +350.0 1.0 +351.0 1.0 +352.0 1.0 +353.0 1.0 +354.0 1.0 +355.0 1.0 +356.0 1.0 +357.0 1.0 +358.0 1.0 +359.0 0.0 +360.0 1.0 +361.0 0.0 +362.0 1.0 +363.0 2.0 +364.0 30.0 +365.0 18.0 +366.0 9.0 +367.0 3.0 +368.0 1.0 +369.0 1.0 +370.0 1.0 +371.0 0.0 +372.0 0.0 +373.0 1.0 +374.0 1.0 +375.0 1.0 +376.0 1.0 +377.0 1.0 +378.0 1.0 +379.0 1.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +386.0 0.0 +387.0 0.0 +388.0 0.0 +389.0 0.0 +390.0 0.0 +391.0 1.0 +392.0 34.0 +393.0 14.0 +394.0 6.0 +395.0 2.0 +396.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 1.0 +406.0 10.0 +407.0 223.0 +408.0 84.0 +409.0 39.0 +410.0 10.0 +411.0 2.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 0.0 +416.0 0.0 +417.0 0.0 +418.0 0.0 +419.0 0.0 +421.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 0.0 +434.0 0.0 +435.0 0.0 +449.0 0.0 +450.0 0.0 +451.0 0.0 +452.0 0.0 +453.0 0.0 +454.0 0.0 +455.0 0.0 +467.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +480.0 0.0 +481.0 0.0 +483.0 0.0 +484.0 0.0 +487.0 0.0 +489.0 0.0 +491.0 0.0 +500.0 0.0 +503.0 0.0 +504.0 0.0 +506.0 0.0 +507.0 0.0 +509.0 0.0 +511.0 0.0 +522.0 0.0 +524.0 0.0 +526.0 0.0 +542.0 0.0 +546.0 0.0 +550.0 0.0 +552.0 0.0 +558.0 0.0 +559.0 0.0 +560.0 0.0 +562.0 0.0 +566.0 0.0 +570.0 0.0 +572.0 0.0 +578.0 0.0 +586.0 0.0 +597.0 0.0 +598.0 0.0 +599.0 0.0 + +RETENTIONINDEX: 2202.67 +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +INCHIKEY: QIVBCDIJIAJPQS-UHFFFAOYSA-N +FORMULA: C17H28N2O2Si2 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000012_A219006-101-xxx_NA_2202,67_TRUE_VAR5_ALK_Tryptophan (2TMS) +NUM PEAKS: 123 +70.0 10.0 +71.0 12.0 +72.0 40.0 +76.0 35.0 +77.0 153.0 +78.0 16.0 +79.0 7.0 +80.0 2.0 +83.0 3.0 +84.0 12.0 +85.0 10.0 +86.0 27.0 +87.0 11.0 +88.0 5.0 +89.0 14.0 +90.0 8.0 +91.0 5.0 +92.0 2.0 +93.0 3.0 +98.0 3.0 +99.0 4.0 +100.0 381.0 +101.0 83.0 +102.0 74.0 +103.0 109.0 +104.0 13.0 +105.0 6.0 +107.0 1.0 +113.0 3.0 +114.0 11.0 +115.0 31.0 +116.0 11.0 +117.0 36.0 +118.0 27.0 +119.0 7.0 +120.0 2.0 +127.0 3.0 +128.0 46.0 +129.0 51.0 +130.0 1000.0 +131.0 169.0 +132.0 187.0 +133.0 44.0 +134.0 10.0 +135.0 3.0 +140.0 3.0 +141.0 3.0 +142.0 7.0 +143.0 9.0 +144.0 12.0 +145.0 6.0 +146.0 8.0 +150.0 2.0 +154.0 2.0 +155.0 6.0 +156.0 9.0 +157.0 8.0 +158.0 29.0 +159.0 16.0 +160.0 13.0 +161.0 3.0 +162.0 2.0 +163.0 16.0 +164.0 2.0 +165.0 1.0 +169.0 8.0 +170.0 8.0 +171.0 2.0 +172.0 5.0 +173.0 2.0 +174.0 13.0 +175.0 3.0 +176.0 9.0 +177.0 2.0 +184.0 7.0 +185.0 3.0 +186.0 6.0 +187.0 2.0 +188.0 6.0 +189.0 2.0 +190.0 5.0 +191.0 1.0 +198.0 1.0 +199.0 5.0 +200.0 4.0 +201.0 2.0 +202.0 18.0 +203.0 29.0 +204.0 19.0 +205.0 4.0 +206.0 1.0 +213.0 1.0 +214.0 6.0 +215.0 12.0 +216.0 10.0 +217.0 4.0 +218.0 820.0 +219.0 214.0 +220.0 82.0 +221.0 14.0 +222.0 2.0 +229.0 5.0 +230.0 18.0 +231.0 96.0 +232.0 21.0 +233.0 5.0 +234.0 2.0 +243.0 3.0 +244.0 1.0 +259.0 1.0 +261.0 1.0 +276.0 2.0 +277.0 1.0 +303.0 0.0 +305.0 22.0 +306.0 11.0 +307.0 4.0 +333.0 11.0 +334.0 3.0 +335.0 1.0 +348.0 8.0 +349.0 3.0 +350.0 1.0 + +RETENTIONINDEX: 2193.66 +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +FORMULA: C19H51N3Si4 +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000106_A220002-101-xxx_NA_2193,66_TRUE_VAR5_ALK_Spermidine (4TMS) +NUM PEAKS: 108 +70.0 221.0 +71.0 36.0 +72.0 305.0 +76.0 7.0 +77.0 11.0 +79.0 15.0 +80.0 8.0 +81.0 8.0 +82.0 239.0 +83.0 53.0 +84.0 552.0 +85.0 77.0 +86.0 896.0 +87.0 99.0 +88.0 95.0 +89.0 12.0 +90.0 4.0 +94.0 7.0 +96.0 266.0 +97.0 26.0 +98.0 121.0 +99.0 59.0 +100.0 528.0 +101.0 79.0 +102.0 142.0 +103.0 19.0 +104.0 8.0 +108.0 5.0 +110.0 77.0 +111.0 81.0 +112.0 104.0 +113.0 38.0 +114.0 101.0 +115.0 49.0 +116.0 284.0 +117.0 83.0 +118.0 23.0 +119.0 6.0 +124.0 6.0 +126.0 36.0 +127.0 12.0 +128.0 137.0 +129.0 54.0 +130.0 244.0 +131.0 83.0 +132.0 92.0 +133.0 17.0 +134.0 6.0 +140.0 20.0 +141.0 12.0 +142.0 226.0 +143.0 39.0 +144.0 48.0 +145.0 13.0 +146.0 339.0 +154.0 6.0 +155.0 12.0 +156.0 43.0 +157.0 16.0 +158.0 34.0 +159.0 8.0 +160.0 223.0 +161.0 56.0 +162.0 49.0 +163.0 8.0 +164.0 4.0 +170.0 19.0 +171.0 15.0 +172.0 448.0 +173.0 97.0 +174.0 1000.0 +175.0 179.0 +176.0 76.0 +177.0 10.0 +183.0 10.0 +184.0 8.0 +185.0 9.0 +186.0 116.0 +187.0 43.0 +188.0 51.0 +189.0 12.0 +190.0 5.0 +198.0 5.0 +199.0 9.0 +200.0 655.0 +201.0 578.0 +202.0 154.0 +203.0 50.0 +204.0 8.0 +212.0 5.0 +213.0 4.0 +214.0 11.0 +215.0 16.0 +216.0 16.0 +217.0 5.0 +229.0 39.0 +230.0 9.0 +231.0 6.0 +243.0 4.0 +257.0 57.0 +258.0 13.0 +259.0 7.0 +271.0 4.0 +272.0 16.0 +273.0 4.0 +418.0 31.0 +419.0 16.0 +420.0 8.0 + +RETENTIONINDEX: 2233.12 +INCHI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N +FORMULA: C19H36N2Si3 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000175_A222002-101-xxx_NA_2233,12_TRUE_VAR5_ALK_Tryptamine (3TMS) +NUM PEAKS: 94 +70.0 19.0 +71.0 37.0 +72.0 27.0 +76.0 15.0 +77.0 46.0 +78.0 12.0 +79.0 47.0 +83.0 11.0 +84.0 13.0 +85.0 30.0 +86.0 295.0 +87.0 28.0 +88.0 14.0 +89.0 9.0 +90.0 5.0 +91.0 23.0 +93.0 21.0 +99.0 13.0 +100.0 144.0 +101.0 25.0 +102.0 26.0 +103.0 47.0 +104.0 8.0 +105.0 8.0 +113.0 12.0 +114.0 7.0 +115.0 17.0 +116.0 21.0 +117.0 40.0 +118.0 7.0 +119.0 7.0 +120.0 4.0 +127.0 6.0 +128.0 11.0 +129.0 24.0 +130.0 101.0 +131.0 31.0 +132.0 10.0 +133.0 5.0 +134.0 5.0 +143.0 11.0 +144.0 19.0 +145.0 18.0 +146.0 19.0 +156.0 5.0 +157.0 1.0 +158.0 12.0 +159.0 4.0 +160.0 9.0 +161.0 3.0 +170.0 6.0 +171.0 2.0 +172.0 18.0 +173.0 13.0 +174.0 1000.0 +175.0 213.0 +176.0 96.0 +177.0 12.0 +178.0 5.0 +179.0 2.0 +181.0 1.0 +182.0 3.0 +183.0 3.0 +184.0 7.0 +185.0 3.0 +186.0 14.0 +187.0 5.0 +188.0 13.0 +189.0 4.0 +190.0 3.0 +198.0 2.0 +199.0 5.0 +200.0 9.0 +201.0 16.0 +202.0 40.0 +203.0 10.0 +204.0 5.0 +213.0 1.0 +214.0 5.0 +215.0 14.0 +216.0 6.0 +217.0 3.0 +230.0 2.0 +273.0 35.0 +274.0 13.0 +275.0 5.0 +287.0 9.0 +288.0 2.0 +289.0 12.0 +361.0 29.0 +362.0 11.0 +363.0 6.0 +376.0 10.0 +377.0 5.0 + +RETENTIONINDEX: 2224.53 +INCHI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N +FORMULA: C16H28N2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000175_A222007-101-xxx_NA_2224,53_TRUE_VAR5_ALK_Tryptamine (2TMS) +NUM PEAKS: 90 +70.0 15.0 +71.0 10.0 +72.0 26.0 +76.0 16.0 +77.0 93.0 +78.0 10.0 +79.0 2.0 +81.0 1.0 +83.0 2.0 +84.0 6.0 +85.0 9.0 +86.0 419.0 +87.0 40.0 +88.0 17.0 +89.0 12.0 +90.0 7.0 +91.0 7.0 +99.0 6.0 +100.0 206.0 +101.0 41.0 +102.0 52.0 +103.0 61.0 +104.0 9.0 +105.0 2.0 +113.0 8.0 +114.0 9.0 +115.0 34.0 +116.0 29.0 +117.0 48.0 +118.0 8.0 +119.0 4.0 +120.0 2.0 +127.0 3.0 +128.0 22.0 +129.0 17.0 +130.0 248.0 +131.0 46.0 +132.0 13.0 +133.0 3.0 +134.0 7.0 +135.0 1.0 +137.0 31.0 +138.0 3.0 +141.0 2.0 +142.0 7.0 +143.0 20.0 +144.0 29.0 +145.0 11.0 +146.0 49.0 +155.0 1.0 +156.0 4.0 +157.0 1.0 +158.0 15.0 +159.0 4.0 +160.0 16.0 +161.0 4.0 +162.0 1.0 +170.0 4.0 +171.0 1.0 +172.0 19.0 +174.0 1000.0 +175.0 214.0 +176.0 97.0 +177.0 12.0 +178.0 2.0 +184.0 5.0 +185.0 1.0 +186.0 8.0 +187.0 3.0 +188.0 25.0 +189.0 4.0 +190.0 2.0 +199.0 3.0 +200.0 3.0 +201.0 39.0 +202.0 9.0 +203.0 2.0 +204.0 1.0 +213.0 1.0 +214.0 3.0 +215.0 32.0 +216.0 7.0 +217.0 2.0 +273.0 1.0 +287.0 3.0 +289.0 40.0 +290.0 11.0 +291.0 4.0 +292.0 1.0 +304.0 2.0 + +RETENTIONINDEX: 2217.55 +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N +FORMULA: C20H36N2O2Si3 +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000012_A223001-101-xxx_NA_2217,55_TRUE_VAR5_ALK_Tryptophan (3TMS) +NUM PEAKS: 97 +70.0 10.0 +71.0 23.0 +72.0 21.0 +76.0 11.0 +77.0 16.0 +78.0 3.0 +84.0 9.0 +85.0 14.0 +86.0 9.0 +87.0 3.0 +89.0 3.0 +91.0 4.0 +93.0 3.0 +100.0 53.0 +101.0 24.0 +102.0 16.0 +103.0 13.0 +105.0 5.0 +114.0 2.0 +115.0 9.0 +116.0 5.0 +117.0 12.0 +118.0 3.0 +119.0 4.0 +120.0 2.0 +127.0 3.0 +128.0 6.0 +129.0 27.0 +130.0 40.0 +131.0 20.0 +132.0 23.0 +133.0 15.0 +134.0 6.0 +141.0 2.0 +142.0 3.0 +143.0 5.0 +144.0 7.0 +145.0 18.0 +146.0 10.0 +155.0 4.0 +156.0 8.0 +157.0 3.0 +158.0 6.0 +159.0 6.0 +160.0 9.0 +161.0 3.0 +169.0 3.0 +170.0 8.0 +171.0 3.0 +172.0 8.0 +173.0 3.0 +174.0 6.0 +175.0 2.0 +184.0 6.0 +185.0 3.0 +186.0 13.0 +187.0 5.0 +188.0 10.0 +189.0 4.0 +190.0 12.0 +191.0 4.0 +198.0 2.0 +199.0 7.0 +200.0 35.0 +201.0 14.0 +202.0 1000.0 +203.0 227.0 +204.0 72.0 +205.0 11.0 +213.0 2.0 +214.0 3.0 +215.0 5.0 +216.0 3.0 +218.0 55.0 +219.0 14.0 +220.0 6.0 +221.0 2.0 +229.0 3.0 +230.0 12.0 +231.0 4.0 +232.0 3.0 +242.0 1.0 +246.0 2.0 +248.0 3.0 +288.0 3.0 +291.0 108.0 +292.0 31.0 +293.0 15.0 +294.0 4.0 +302.0 6.0 +303.0 10.0 +304.0 4.0 +305.0 2.0 +377.0 5.0 +378.0 3.0 +405.0 6.0 +406.0 3.0 + +RETENTIONINDEX: 2214.69 +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +INCHIKEY: QIVBCDIJIAJPQS-UHFFFAOYSA-N +FORMULA: C17H28N2O2Si2 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000012_A223002-101-xxx_NA_2214,69_TRUE_VAR5_ALK_Tryptophan (2TMS) +NUM PEAKS: 113 +70.0 5.0 +71.0 5.0 +76.0 17.0 +77.0 28.0 +78.0 4.0 +79.0 2.0 +81.0 1.0 +83.0 2.0 +84.0 4.0 +85.0 2.0 +86.0 4.0 +87.0 16.0 +88.0 4.0 +89.0 5.0 +90.0 2.0 +91.0 4.0 +92.0 1.0 +93.0 3.0 +95.0 1.0 +100.0 12.0 +101.0 7.0 +102.0 16.0 +103.0 16.0 +104.0 3.0 +105.0 5.0 +113.0 1.0 +114.0 2.0 +115.0 11.0 +116.0 4.0 +117.0 10.0 +118.0 3.0 +119.0 4.0 +120.0 2.0 +127.0 2.0 +128.0 7.0 +129.0 17.0 +130.0 64.0 +131.0 24.0 +132.0 27.0 +133.0 7.0 +134.0 4.0 +135.0 2.0 +140.0 2.0 +141.0 2.0 +142.0 4.0 +143.0 6.0 +144.0 7.0 +145.0 17.0 +146.0 13.0 +154.0 2.0 +155.0 2.0 +156.0 10.0 +157.0 7.0 +158.0 9.0 +159.0 4.0 +160.0 6.0 +168.0 1.0 +169.0 3.0 +170.0 11.0 +171.0 3.0 +172.0 8.0 +173.0 2.0 +174.0 9.0 +175.0 2.0 +176.0 2.0 +182.0 2.0 +183.0 1.0 +184.0 9.0 +185.0 4.0 +186.0 16.0 +187.0 5.0 +188.0 8.0 +189.0 4.0 +190.0 5.0 +191.0 1.0 +198.0 3.0 +199.0 6.0 +200.0 40.0 +202.0 1000.0 +203.0 254.0 +204.0 85.0 +205.0 10.0 +206.0 2.0 +213.0 1.0 +214.0 4.0 +215.0 10.0 +216.0 3.0 +217.0 2.0 +219.0 36.0 +220.0 7.0 +221.0 3.0 +228.0 2.0 +229.0 3.0 +230.0 14.0 +231.0 24.0 +232.0 5.0 +233.0 1.0 +241.0 1.0 +242.0 2.0 +243.0 2.0 +244.0 2.0 +246.0 1.0 +257.0 1.0 +304.0 2.0 +305.0 2.0 +306.0 1.0 +316.0 1.0 +333.0 4.0 +334.0 1.0 +346.0 2.0 +348.0 8.0 +349.0 2.0 +350.0 1.0 + +RETENTIONINDEX: 2243.45 +INCHI: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) +INCHIKEY: QIQXTHQIDYTFRH-UHFFFAOYSA-N +FORMULA: C21H44O2Si +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000485_A225002-101-xxx_NA_2243,45_TRUE_VAR5_ALK_Octadecanoic acid (1TMS) +NUM PEAKS: 140 +70.0 29.0 +71.0 56.0 +72.0 46.0 +76.0 64.0 +77.0 54.0 +78.0 4.0 +79.0 29.0 +80.0 5.0 +81.0 66.0 +82.0 12.0 +83.0 76.0 +84.0 30.0 +85.0 35.0 +86.0 11.0 +87.0 10.0 +88.0 6.0 +89.0 28.0 +90.0 4.0 +91.0 11.0 +92.0 2.0 +93.0 21.0 +94.0 3.0 +95.0 57.0 +96.0 10.0 +97.0 56.0 +98.0 45.0 +99.0 24.0 +100.0 4.0 +101.0 13.0 +102.0 4.0 +103.0 5.0 +105.0 25.0 +106.0 3.0 +107.0 11.0 +108.0 2.0 +109.0 18.0 +110.0 4.0 +111.0 26.0 +112.0 12.0 +113.0 5.0 +114.0 2.0 +115.0 9.0 +116.0 55.0 +117.0 1000.0 +118.0 94.0 +119.0 40.0 +120.0 2.0 +121.0 9.0 +122.0 2.0 +123.0 6.0 +124.0 2.0 +125.0 7.0 +126.0 3.0 +127.0 5.0 +128.0 4.0 +129.0 441.0 +130.0 56.0 +131.0 141.0 +132.0 415.0 +133.0 88.0 +134.0 21.0 +135.0 9.0 +136.0 2.0 +137.0 2.0 +138.0 1.0 +139.0 3.0 +140.0 3.0 +141.0 3.0 +142.0 2.0 +143.0 36.0 +144.0 5.0 +145.0 260.0 +146.0 34.0 +151.0 1.0 +153.0 3.0 +154.0 5.0 +155.0 4.0 +157.0 9.0 +158.0 2.0 +159.0 25.0 +160.0 4.0 +161.0 1.0 +163.0 2.0 +167.0 3.0 +168.0 2.0 +169.0 2.0 +171.0 20.0 +172.0 3.0 +173.0 7.0 +174.0 4.0 +181.0 2.0 +185.0 30.0 +186.0 5.0 +187.0 21.0 +188.0 6.0 +189.0 2.0 +199.0 7.0 +201.0 55.0 +202.0 9.0 +203.0 3.0 +210.0 2.0 +213.0 6.0 +214.0 1.0 +215.0 7.0 +216.0 2.0 +223.0 3.0 +227.0 8.0 +228.0 1.0 +229.0 4.0 +230.0 1.0 +241.0 8.0 +242.0 2.0 +243.0 8.0 +244.0 2.0 +255.0 5.0 +256.0 1.0 +257.0 14.0 +258.0 3.0 +269.0 2.0 +271.0 6.0 +272.0 2.0 +283.0 2.0 +285.0 2.0 +297.0 15.0 +298.0 4.0 +299.0 4.0 +300.0 1.0 +311.0 2.0 +313.0 16.0 +314.0 4.0 +315.0 1.0 +327.0 3.0 +340.0 8.0 +341.0 246.0 +342.0 71.0 +343.0 19.0 +344.0 3.0 +356.0 26.0 +357.0 9.0 +358.0 2.0 + +RETENTIONINDEX: 2251.32 +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +FORMULA: C22H59N3Si5 +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000106_A226002-101-xxx_NA_2251,32_TRUE_VAR5_ALK_Spermidine (5TMS) +NUM PEAKS: 102 +70.0 29.0 +71.0 18.0 +72.0 54.0 +77.0 7.0 +82.0 18.0 +84.0 76.0 +85.0 29.0 +86.0 639.0 +87.0 77.0 +88.0 41.0 +89.0 4.0 +94.0 2.0 +96.0 13.0 +97.0 6.0 +98.0 27.0 +99.0 63.0 +100.0 338.0 +101.0 72.0 +102.0 94.0 +103.0 16.0 +104.0 5.0 +110.0 15.0 +111.0 4.0 +112.0 38.0 +113.0 22.0 +114.0 82.0 +115.0 147.0 +116.0 806.0 +117.0 133.0 +118.0 39.0 +119.0 5.0 +124.0 5.0 +126.0 56.0 +127.0 13.0 +128.0 110.0 +129.0 81.0 +130.0 158.0 +131.0 54.0 +132.0 34.0 +133.0 7.0 +134.0 4.0 +138.0 3.0 +140.0 33.0 +141.0 12.0 +142.0 184.0 +143.0 34.0 +144.0 1000.0 +145.0 141.0 +146.0 112.0 +154.0 73.0 +155.0 20.0 +156.0 423.0 +157.0 168.0 +158.0 58.0 +159.0 13.0 +160.0 342.0 +161.0 61.0 +162.0 30.0 +163.0 3.0 +168.0 11.0 +169.0 4.0 +170.0 180.0 +171.0 34.0 +172.0 267.0 +173.0 54.0 +174.0 679.0 +175.0 126.0 +176.0 58.0 +177.0 7.0 +182.0 6.0 +183.0 28.0 +184.0 14.0 +185.0 9.0 +186.0 70.0 +187.0 23.0 +188.0 20.0 +189.0 5.0 +198.0 7.0 +199.0 5.0 +200.0 43.0 +201.0 109.0 +202.0 28.0 +203.0 10.0 +204.0 3.0 +213.0 3.0 +214.0 65.0 +215.0 19.0 +216.0 15.0 +217.0 8.0 +227.0 3.0 +228.0 2.0 +229.0 7.0 +243.0 3.0 +303.0 20.0 +304.0 7.0 +317.0 13.0 +318.0 6.0 +344.0 11.0 +345.0 5.0 +490.0 13.0 +491.0 10.0 +492.0 6.0 + +RETENTIONINDEX: 2282.49 +INCHI: InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) +INCHIKEY: HQHCYKULIHKCEB-UHFFFAOYSA-N +FORMULA: C20H42O4Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000530_A228011-101-xxx_NA_2282,49_PRED_VAR5_ALK_Tetradecane-1,14-dioic acid (2TMS) +NUM PEAKS: 200 +70.0 36.0 +71.0 83.0 +72.0 159.0 +76.0 228.0 +77.0 209.0 +78.0 13.0 +79.0 149.0 +80.0 26.0 +81.0 467.0 +82.0 46.0 +83.0 364.0 +84.0 109.0 +85.0 126.0 +86.0 46.0 +87.0 30.0 +88.0 20.0 +89.0 66.0 +90.0 10.0 +91.0 66.0 +92.0 10.0 +93.0 182.0 +94.0 33.0 +95.0 523.0 +96.0 76.0 +97.0 344.0 +98.0 245.0 +99.0 113.0 +100.0 13.0 +101.0 43.0 +102.0 10.0 +103.0 20.0 +104.0 3.0 +105.0 76.0 +106.0 10.0 +107.0 159.0 +108.0 36.0 +109.0 175.0 +110.0 33.0 +111.0 142.0 +112.0 89.0 +113.0 26.0 +114.0 3.0 +115.0 30.0 +116.0 212.0 +117.0 904.0 +118.0 93.0 +119.0 96.0 +120.0 13.0 +121.0 199.0 +122.0 26.0 +123.0 70.0 +124.0 23.0 +125.0 76.0 +126.0 50.0 +127.0 17.0 +128.0 10.0 +129.0 1000.0 +130.0 142.0 +131.0 232.0 +132.0 113.0 +133.0 149.0 +134.0 26.0 +135.0 86.0 +136.0 13.0 +137.0 36.0 +138.0 20.0 +139.0 40.0 +140.0 33.0 +141.0 13.0 +142.0 10.0 +143.0 93.0 +144.0 13.0 +145.0 129.0 +146.0 23.0 +150.0 76.0 +151.0 60.0 +152.0 17.0 +153.0 13.0 +154.0 17.0 +155.0 23.0 +156.0 53.0 +157.0 46.0 +158.0 10.0 +159.0 40.0 +160.0 7.0 +161.0 20.0 +162.0 20.0 +163.0 123.0 +164.0 20.0 +165.0 13.0 +166.0 20.0 +167.0 13.0 +168.0 3.0 +169.0 20.0 +170.0 195.0 +171.0 76.0 +172.0 20.0 +173.0 33.0 +174.0 13.0 +175.0 13.0 +176.0 7.0 +177.0 23.0 +178.0 3.0 +179.0 7.0 +180.0 10.0 +181.0 73.0 +182.0 10.0 +183.0 13.0 +184.0 60.0 +185.0 66.0 +186.0 33.0 +187.0 60.0 +188.0 26.0 +189.0 30.0 +190.0 10.0 +191.0 10.0 +193.0 7.0 +194.0 13.0 +195.0 10.0 +196.0 3.0 +197.0 10.0 +198.0 33.0 +199.0 33.0 +200.0 7.0 +201.0 36.0 +202.0 10.0 +203.0 36.0 +204.0 828.0 +205.0 199.0 +206.0 79.0 +207.0 10.0 +211.0 3.0 +212.0 7.0 +213.0 13.0 +214.0 3.0 +215.0 63.0 +216.0 13.0 +217.0 517.0 +218.0 116.0 +219.0 50.0 +220.0 10.0 +221.0 10.0 +222.0 56.0 +223.0 20.0 +224.0 3.0 +225.0 3.0 +226.0 3.0 +227.0 13.0 +228.0 3.0 +229.0 17.0 +230.0 3.0 +231.0 23.0 +232.0 7.0 +233.0 3.0 +239.0 7.0 +241.0 66.0 +242.0 13.0 +243.0 7.0 +245.0 3.0 +246.0 3.0 +253.0 3.0 +255.0 40.0 +256.0 30.0 +257.0 10.0 +258.0 13.0 +259.0 13.0 +260.0 3.0 +261.0 3.0 +267.0 3.0 +269.0 40.0 +270.0 20.0 +271.0 222.0 +272.0 46.0 +273.0 23.0 +274.0 3.0 +279.0 20.0 +280.0 3.0 +287.0 7.0 +295.0 7.0 +297.0 3.0 +301.0 3.0 +312.0 7.0 +313.0 7.0 +315.0 13.0 +316.0 3.0 +329.0 3.0 +343.0 36.0 +344.0 13.0 +345.0 3.0 +369.0 3.0 +370.0 7.0 +371.0 36.0 +372.0 17.0 +373.0 7.0 +386.0 17.0 +387.0 377.0 +388.0 129.0 +389.0 50.0 +390.0 10.0 +402.0 7.0 + +RETENTIONINDEX: 2282.83 +INCHI: InChI=1S/C6H13O9P.Na/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13;/h3-5,7-10H,1-2H2,(H2,11,12,13); +INCHIKEY: WUTTYKYHNBHVOM-UHFFFAOYSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000509_A230003-101-xxx_NA_2282,83_TRUE_VAR5_ALK_Fructose-1-phosphate (1MEOX) (6TMS) MP +NUM PEAKS: 180 +70.0 26.0 +71.0 23.0 +72.0 87.0 +76.0 20.0 +77.0 55.0 +81.0 13.0 +82.0 136.0 +83.0 24.0 +84.0 48.0 +85.0 24.0 +87.0 23.0 +88.0 16.0 +89.0 322.0 +90.0 27.0 +91.0 19.0 +98.0 20.0 +99.0 24.0 +100.0 39.0 +101.0 102.0 +103.0 1000.0 +104.0 95.0 +105.0 74.0 +110.0 14.0 +111.0 15.0 +112.0 11.0 +113.0 50.0 +114.0 42.0 +115.0 42.0 +116.0 44.0 +117.0 208.0 +118.0 25.0 +119.0 42.0 +121.0 16.0 +126.0 24.0 +127.0 18.0 +128.0 39.0 +129.0 249.0 +130.0 32.0 +131.0 99.0 +133.0 347.0 +134.0 47.0 +135.0 56.0 +137.0 21.0 +138.0 12.0 +140.0 17.0 +142.0 271.0 +143.0 69.0 +144.0 27.0 +145.0 17.0 +146.0 9.0 +151.0 33.0 +154.0 26.0 +155.0 12.0 +156.0 22.0 +157.0 32.0 +158.0 40.0 +159.0 17.0 +161.0 7.0 +163.0 76.0 +165.0 14.0 +166.0 6.0 +168.0 22.0 +170.0 20.0 +171.0 7.0 +172.0 21.0 +173.0 539.0 +174.0 90.0 +175.0 45.0 +177.0 14.0 +181.0 26.0 +182.0 17.0 +188.0 9.0 +189.0 83.0 +190.0 24.0 +191.0 73.0 +192.0 14.0 +193.0 39.0 +195.0 31.0 +196.0 26.0 +197.0 10.0 +203.0 16.0 +204.0 66.0 +205.0 106.0 +206.0 23.0 +207.0 61.0 +208.0 15.0 +209.0 18.0 +210.0 12.0 +211.0 114.0 +212.0 29.0 +213.0 11.0 +214.0 39.0 +215.0 12.0 +216.0 12.0 +217.0 368.0 +218.0 75.0 +219.0 36.0 +220.0 6.0 +221.0 23.0 +225.0 129.0 +226.0 20.0 +227.0 37.0 +228.0 17.0 +229.0 17.0 +231.0 11.0 +236.0 40.0 +237.0 13.0 +240.0 17.0 +241.0 21.0 +242.0 14.0 +243.0 21.0 +244.0 97.0 +245.0 27.0 +246.0 17.0 +254.0 5.0 +255.0 6.0 +256.0 18.0 +257.0 7.0 +258.0 12.0 +260.0 10.0 +262.0 9.0 +266.0 16.0 +268.0 20.0 +269.0 13.0 +270.0 15.0 +277.0 27.0 +278.0 10.0 +283.0 24.0 +284.0 9.0 +285.0 18.0 +286.0 45.0 +291.0 17.0 +298.0 21.0 +299.0 629.0 +300.0 166.0 +301.0 92.0 +302.0 24.0 +303.0 7.0 +305.0 12.0 +306.0 17.0 +307.0 38.0 +308.0 12.0 +313.0 18.0 +314.0 45.0 +315.0 470.0 +316.0 121.0 +317.0 64.0 +318.0 18.0 +319.0 19.0 +326.0 5.0 +329.0 4.0 +343.0 8.0 +354.0 63.0 +355.0 24.0 +356.0 10.0 +373.0 12.0 +374.0 13.0 +375.0 9.0 +376.0 11.0 +384.0 7.0 +386.0 55.0 +387.0 826.0 +388.0 294.0 +389.0 162.0 +390.0 45.0 +391.0 14.0 +396.0 13.0 +397.0 7.0 +398.0 4.0 +407.0 16.0 +408.0 6.0 +414.0 36.0 +415.0 31.0 +416.0 14.0 +417.0 9.0 +427.0 7.0 +461.0 6.0 +484.0 19.0 +485.0 9.0 +502.0 6.0 + +RETENTIONINDEX: 2294.95 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) +INCHIKEY: VFRROHXSMXFLSN-UHFFFAOYSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000711_A231001-101-xxx_NA_2294,95_TRUE_VAR5_ALK_Mannose-6-phosphate (1MEOX) (6TMS) MP +NUM PEAKS: 187 +70.0 37.0 +71.0 30.0 +76.0 48.0 +77.0 68.0 +78.0 11.0 +79.0 142.0 +81.0 18.0 +82.0 41.0 +83.0 18.0 +84.0 50.0 +85.0 52.0 +86.0 39.0 +87.0 37.0 +89.0 246.0 +90.0 25.0 +91.0 27.0 +96.0 10.0 +97.0 16.0 +98.0 16.0 +99.0 39.0 +100.0 101.0 +101.0 269.0 +102.0 70.0 +103.0 277.0 +104.0 28.0 +105.0 128.0 +106.0 19.0 +111.0 18.0 +112.0 15.0 +113.0 46.0 +114.0 70.0 +115.0 64.0 +116.0 110.0 +117.0 120.0 +118.0 17.0 +119.0 42.0 +121.0 19.0 +126.0 12.0 +127.0 28.0 +129.0 468.0 +130.0 99.0 +131.0 189.0 +133.0 355.0 +134.0 47.0 +135.0 72.0 +137.0 20.0 +138.0 17.0 +140.0 8.0 +141.0 18.0 +142.0 29.0 +143.0 65.0 +144.0 13.0 +145.0 38.0 +150.0 14.0 +151.0 36.0 +152.0 8.0 +153.0 11.0 +154.0 10.0 +155.0 31.0 +156.0 43.0 +157.0 248.0 +158.0 52.0 +160.0 483.0 +161.0 98.0 +162.0 27.0 +163.0 31.0 +164.0 6.0 +165.0 9.0 +167.0 8.0 +168.0 12.0 +169.0 30.0 +170.0 14.0 +171.0 9.0 +172.0 17.0 +173.0 24.0 +174.0 12.0 +175.0 10.0 +177.0 9.0 +179.0 8.0 +180.0 10.0 +181.0 35.0 +182.0 10.0 +183.0 13.0 +186.0 12.0 +187.0 8.0 +189.0 65.0 +190.0 15.0 +191.0 87.0 +192.0 14.0 +193.0 46.0 +194.0 9.0 +195.0 43.0 +196.0 15.0 +197.0 16.0 +203.0 14.0 +204.0 136.0 +205.0 56.0 +207.0 97.0 +208.0 16.0 +209.0 17.0 +210.0 20.0 +211.0 207.0 +212.0 51.0 +213.0 23.0 +214.0 9.0 +215.0 24.0 +216.0 33.0 +217.0 372.0 +218.0 95.0 +219.0 38.0 +221.0 22.0 +225.0 75.0 +226.0 12.0 +227.0 53.0 +228.0 37.0 +229.0 30.0 +230.0 21.0 +231.0 37.0 +232.0 14.0 +241.0 13.0 +243.0 43.0 +244.0 15.0 +246.0 13.0 +247.0 92.0 +248.0 17.0 +253.0 20.0 +254.0 8.0 +255.0 10.0 +256.0 8.0 +259.0 10.0 +262.0 10.0 +268.0 14.0 +269.0 29.0 +270.0 14.0 +274.0 23.0 +275.0 7.0 +283.0 26.0 +284.0 10.0 +285.0 33.0 +286.0 12.0 +291.0 14.0 +298.0 30.0 +299.0 724.0 +300.0 193.0 +301.0 103.0 +302.0 22.0 +303.0 8.0 +305.0 12.0 +313.0 17.0 +314.0 42.0 +315.0 435.0 +316.0 110.0 +317.0 67.0 +318.0 16.0 +319.0 16.0 +328.0 12.0 +331.0 108.0 +332.0 35.0 +333.0 17.0 +341.0 41.0 +342.0 15.0 +343.0 11.0 +357.0 344.0 +358.0 100.0 +359.0 55.0 +360.0 13.0 +364.0 11.0 +370.0 6.0 +371.0 7.0 +372.0 3.0 +373.0 23.0 +374.0 11.0 +375.0 5.0 +385.0 10.0 +387.0 1000.0 +388.0 361.0 +389.0 209.0 +390.0 56.0 +391.0 18.0 +392.0 4.0 +403.0 18.0 +404.0 6.0 +443.0 5.0 +471.0 106.0 +472.0 47.0 +473.0 26.0 +474.0 7.0 + +RETENTIONINDEX: 2316.45 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1 +INCHIKEY: VFRROHXSMXFLSN-KCDKBNATSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000712_A232001-101-xxx_NA_2316,45_TRUE_VAR5_ALK_Galactose-6-phosphate (1MEOX) (6TMS) MP +NUM PEAKS: 236 +70.0 108.0 +71.0 199.0 +72.0 243.0 +76.0 59.0 +82.0 45.0 +84.0 77.0 +86.0 61.0 +87.0 79.0 +88.0 53.0 +89.0 345.0 +90.0 50.0 +96.0 35.0 +98.0 37.0 +100.0 123.0 +101.0 460.0 +102.0 111.0 +103.0 431.0 +110.0 26.0 +112.0 53.0 +113.0 58.0 +114.0 84.0 +116.0 156.0 +117.0 162.0 +124.0 33.0 +129.0 497.0 +130.0 168.0 +131.0 334.0 +133.0 537.0 +135.0 117.0 +140.0 18.0 +144.0 44.0 +150.0 43.0 +157.0 281.0 +158.0 102.0 +160.0 518.0 +161.0 116.0 +162.0 32.0 +163.0 58.0 +166.0 11.0 +168.0 24.0 +169.0 53.0 +174.0 27.0 +175.0 29.0 +177.0 33.0 +179.0 41.0 +181.0 75.0 +182.0 50.0 +183.0 28.0 +184.0 20.0 +189.0 74.0 +191.0 134.0 +192.0 48.0 +193.0 81.0 +195.0 76.0 +196.0 52.0 +197.0 29.0 +203.0 29.0 +204.0 102.0 +205.0 85.0 +206.0 54.0 +207.0 148.0 +208.0 33.0 +209.0 43.0 +210.0 25.0 +211.0 288.0 +212.0 85.0 +216.0 52.0 +217.0 297.0 +218.0 79.0 +220.0 42.0 +221.0 60.0 +222.0 42.0 +223.0 23.0 +224.0 18.0 +225.0 83.0 +228.0 59.0 +229.0 55.0 +230.0 36.0 +231.0 65.0 +232.0 30.0 +233.0 39.0 +234.0 32.0 +235.0 21.0 +238.0 7.0 +242.0 16.0 +245.0 20.0 +246.0 31.0 +247.0 191.0 +248.0 45.0 +249.0 28.0 +250.0 30.0 +252.0 19.0 +253.0 56.0 +254.0 31.0 +255.0 29.0 +256.0 18.0 +257.0 22.0 +258.0 10.0 +261.0 20.0 +262.0 23.0 +265.0 29.0 +266.0 10.0 +267.0 21.0 +270.0 24.0 +271.0 14.0 +272.0 18.0 +273.0 12.0 +274.0 30.0 +278.0 11.0 +279.0 19.0 +280.0 17.0 +281.0 28.0 +283.0 42.0 +284.0 27.0 +285.0 59.0 +286.0 31.0 +287.0 21.0 +289.0 15.0 +290.0 16.0 +291.0 31.0 +292.0 20.0 +293.0 9.0 +294.0 14.0 +295.0 26.0 +297.0 16.0 +298.0 57.0 +299.0 960.0 +300.0 278.0 +301.0 139.0 +302.0 51.0 +303.0 41.0 +304.0 17.0 +305.0 28.0 +306.0 18.0 +307.0 26.0 +308.0 25.0 +313.0 27.0 +314.0 83.0 +315.0 408.0 +316.0 97.0 +317.0 60.0 +319.0 27.0 +323.0 19.0 +324.0 15.0 +326.0 12.0 +328.0 287.0 +329.0 142.0 +330.0 28.0 +331.0 76.0 +332.0 24.0 +340.0 12.0 +341.0 51.0 +342.0 33.0 +343.0 28.0 +352.0 22.0 +353.0 14.0 +354.0 29.0 +355.0 23.0 +356.0 35.0 +357.0 318.0 +358.0 115.0 +359.0 67.0 +360.0 21.0 +362.0 7.0 +363.0 9.0 +364.0 20.0 +365.0 12.0 +369.0 16.0 +370.0 18.0 +371.0 37.0 +373.0 25.0 +374.0 30.0 +377.0 21.0 +382.0 24.0 +386.0 161.0 +387.0 1000.0 +388.0 415.0 +389.0 232.0 +390.0 59.0 +392.0 27.0 +394.0 20.0 +395.0 22.0 +398.0 17.0 +403.0 22.0 +404.0 28.0 +405.0 30.0 +406.0 14.0 +407.0 21.0 +408.0 11.0 +412.0 12.0 +415.0 11.0 +417.0 26.0 +425.0 22.0 +427.0 9.0 +429.0 25.0 +437.0 15.0 +438.0 10.0 +442.0 10.0 +443.0 30.0 +444.0 23.0 +447.0 13.0 +448.0 14.0 +451.0 12.0 +453.0 8.0 +455.0 10.0 +457.0 17.0 +458.0 22.0 +462.0 13.0 +464.0 12.0 +465.0 17.0 +466.0 19.0 +470.0 17.0 +471.0 86.0 +472.0 75.0 +473.0 54.0 +474.0 17.0 +475.0 9.0 +476.0 24.0 +480.0 12.0 +485.0 22.0 +486.0 12.0 +489.0 13.0 +490.0 20.0 +496.0 27.0 +502.0 13.0 +514.0 10.0 +516.0 8.0 +528.0 7.0 +529.0 24.0 +532.0 17.0 +533.0 7.0 +534.0 10.0 +535.0 10.0 +539.0 10.0 +542.0 12.0 +569.0 12.0 + +RETENTIONINDEX: 2292.48 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) +INCHIKEY: GSXOAOHZAIYLCY-UHFFFAOYSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000510_A232002-101-xxx_NA_2292,48_TRUE_VAR5_ALK_Fructose-6-phosphate (1MEOX) (6TMS) MP +NUM PEAKS: 189 +70.0 48.0 +71.0 117.0 +72.0 89.0 +76.0 25.0 +77.0 71.0 +81.0 36.0 +82.0 37.0 +83.0 104.0 +84.0 114.0 +85.0 71.0 +86.0 14.0 +87.0 87.0 +88.0 35.0 +89.0 257.0 +90.0 29.0 +91.0 24.0 +94.0 37.0 +97.0 82.0 +98.0 52.0 +99.0 40.0 +100.0 60.0 +101.0 223.0 +102.0 37.0 +103.0 423.0 +104.0 51.0 +105.0 56.0 +111.0 32.0 +112.0 11.0 +113.0 40.0 +114.0 83.0 +115.0 73.0 +116.0 115.0 +117.0 126.0 +118.0 19.0 +119.0 49.0 +121.0 22.0 +126.0 25.0 +127.0 43.0 +128.0 35.0 +129.0 411.0 +130.0 64.0 +131.0 98.0 +132.0 21.0 +133.0 282.0 +134.0 42.0 +135.0 64.0 +137.0 24.0 +138.0 10.0 +140.0 39.0 +141.0 18.0 +142.0 36.0 +143.0 81.0 +144.0 18.0 +145.0 36.0 +150.0 19.0 +151.0 28.0 +152.0 12.0 +155.0 31.0 +156.0 20.0 +157.0 69.0 +158.0 25.0 +159.0 20.0 +160.0 33.0 +161.0 10.0 +163.0 36.0 +165.0 9.0 +166.0 29.0 +167.0 8.0 +168.0 13.0 +169.0 20.0 +171.0 30.0 +172.0 41.0 +173.0 37.0 +174.0 15.0 +175.0 10.0 +177.0 12.0 +179.0 11.0 +180.0 14.0 +181.0 35.0 +182.0 20.0 +183.0 13.0 +186.0 8.0 +188.0 10.0 +189.0 38.0 +190.0 15.0 +191.0 71.0 +192.0 16.0 +193.0 39.0 +195.0 32.0 +196.0 18.0 +197.0 10.0 +198.0 13.0 +201.0 18.0 +202.0 20.0 +203.0 19.0 +204.0 58.0 +205.0 38.0 +206.0 16.0 +207.0 53.0 +208.0 16.0 +209.0 19.0 +211.0 138.0 +212.0 27.0 +213.0 25.0 +214.0 23.0 +215.0 25.0 +216.0 44.0 +217.0 643.0 +218.0 154.0 +219.0 65.0 +220.0 12.0 +221.0 31.0 +225.0 55.0 +226.0 20.0 +227.0 58.0 +228.0 23.0 +229.0 18.0 +230.0 38.0 +231.0 17.0 +232.0 20.0 +233.0 12.0 +240.0 15.0 +241.0 10.0 +242.0 8.0 +243.0 19.0 +244.0 22.0 +245.0 16.0 +246.0 22.0 +247.0 13.0 +253.0 13.0 +254.0 11.0 +256.0 25.0 +257.0 49.0 +260.0 28.0 +261.0 11.0 +262.0 18.0 +263.0 7.0 +268.0 11.0 +269.0 18.0 +270.0 15.0 +274.0 9.0 +275.0 6.0 +283.0 20.0 +284.0 10.0 +285.0 34.0 +286.0 13.0 +287.0 15.0 +298.0 25.0 +299.0 503.0 +300.0 160.0 +301.0 78.0 +302.0 24.0 +303.0 11.0 +305.0 12.0 +313.0 27.0 +314.0 39.0 +315.0 1000.0 +316.0 272.0 +317.0 146.0 +318.0 38.0 +319.0 16.0 +328.0 27.0 +329.0 11.0 +330.0 10.0 +331.0 27.0 +341.0 29.0 +342.0 13.0 +343.0 9.0 +357.0 157.0 +358.0 51.0 +359.0 29.0 +360.0 10.0 +369.0 19.0 +373.0 20.0 +374.0 13.0 +375.0 8.0 +376.0 14.0 +387.0 180.0 +388.0 64.0 +389.0 52.0 +390.0 13.0 +392.0 7.0 +403.0 41.0 +404.0 14.0 +405.0 8.0 +459.0 102.0 +460.0 45.0 +461.0 36.0 +462.0 13.0 + +RETENTIONINDEX: 2294.36 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) +INCHIKEY: GSXOAOHZAIYLCY-UHFFFAOYSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000510_A232010-101-xxx_NA_2294,36_PRED_VAR5_ALK_Fructose-6-phosphate (1MEOX) (6TMS) BP (Derivate not found) +NUM PEAKS: 140 +87.0 33.0 +88.0 28.0 +89.0 644.0 +90.0 47.0 +91.0 20.0 +100.0 79.0 +101.0 313.0 +102.0 43.0 +103.0 531.0 +104.0 56.0 +105.0 101.0 +113.0 62.0 +114.0 274.0 +115.0 80.0 +116.0 87.0 +118.0 6.0 +119.0 39.0 +126.0 20.0 +128.0 30.0 +129.0 601.0 +130.0 75.0 +131.0 140.0 +133.0 469.0 +134.0 50.0 +135.0 78.0 +137.0 19.0 +140.0 18.0 +142.0 47.0 +143.0 26.0 +144.0 8.0 +150.0 14.0 +151.0 30.0 +156.0 42.0 +157.0 52.0 +158.0 13.0 +163.0 34.0 +165.0 9.0 +166.0 10.0 +168.0 20.0 +172.0 37.0 +173.0 24.0 +175.0 7.0 +179.0 13.0 +180.0 36.0 +181.0 35.0 +182.0 18.0 +189.0 31.0 +190.0 8.0 +191.0 70.0 +193.0 29.0 +195.0 41.0 +197.0 15.0 +202.0 12.0 +204.0 67.0 +205.0 18.0 +207.0 65.0 +208.0 12.0 +210.0 7.0 +211.0 207.0 +212.0 30.0 +215.0 13.0 +216.0 26.0 +217.0 809.0 +218.0 168.0 +219.0 61.0 +221.0 13.0 +225.0 76.0 +226.0 18.0 +227.0 48.0 +228.0 17.0 +229.0 11.0 +230.0 26.0 +232.0 9.0 +241.0 6.0 +243.0 8.0 +244.0 20.0 +245.0 25.0 +246.0 6.0 +253.0 17.0 +254.0 18.0 +255.0 6.0 +262.0 38.0 +263.0 10.0 +268.0 12.0 +269.0 25.0 +270.0 23.0 +283.0 15.0 +284.0 11.0 +285.0 24.0 +298.0 24.0 +299.0 493.0 +300.0 176.0 +301.0 85.0 +314.0 46.0 +315.0 1000.0 +316.0 262.0 +317.0 132.0 +318.0 25.0 +319.0 8.0 +324.0 2.0 +326.0 1.0 +334.0 4.0 +337.0 2.0 +342.0 10.0 +344.0 12.0 +348.0 1.0 +357.0 124.0 +358.0 37.0 +359.0 32.0 +360.0 11.0 +369.0 5.0 +373.0 16.0 +376.0 3.0 +380.0 7.0 +382.0 2.0 +386.0 7.0 +387.0 78.0 +388.0 26.0 +389.0 19.0 +390.0 5.0 +393.0 4.0 +395.0 1.0 +402.0 9.0 +403.0 68.0 +404.0 21.0 +409.0 3.0 +418.0 2.0 +448.0 8.0 +449.0 11.0 +450.0 7.0 +451.0 4.0 +454.0 1.0 +455.0 5.0 +458.0 6.0 +459.0 50.0 +460.0 22.0 +461.0 9.0 +467.0 3.0 +480.0 2.0 +493.0 1.0 + +RETENTIONINDEX: 2313.44 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) +INCHIKEY: VFRROHXSMXFLSN-UHFFFAOYSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000711_A233001-101-xxx_NA_2313,44_TRUE_VAR5_ALK_Mannose-6-phosphate (1MEOX) (6TMS) BP +NUM PEAKS: 255 +70.0 16.0 +71.0 21.0 +72.0 112.0 +76.0 33.0 +77.0 73.0 +78.0 10.0 +79.0 14.0 +80.0 6.0 +81.0 15.0 +82.0 12.0 +83.0 11.0 +84.0 13.0 +85.0 38.0 +86.0 14.0 +89.0 312.0 +90.0 20.0 +91.0 16.0 +92.0 4.0 +93.0 8.0 +95.0 6.0 +96.0 6.0 +97.0 10.0 +98.0 12.0 +99.0 26.0 +100.0 58.0 +101.0 272.0 +102.0 60.0 +103.0 333.0 +104.0 27.0 +105.0 89.0 +106.0 11.0 +107.0 11.0 +109.0 5.0 +111.0 12.0 +112.0 7.0 +113.0 30.0 +114.0 25.0 +115.0 47.0 +116.0 133.0 +117.0 95.0 +118.0 10.0 +119.0 37.0 +126.0 11.0 +127.0 20.0 +129.0 452.0 +130.0 90.0 +131.0 190.0 +132.0 17.0 +133.0 357.0 +134.0 40.0 +135.0 69.0 +136.0 7.0 +137.0 16.0 +138.0 9.0 +141.0 17.0 +142.0 17.0 +143.0 58.0 +144.0 10.0 +145.0 19.0 +150.0 11.0 +151.0 24.0 +152.0 9.0 +153.0 12.0 +154.0 9.0 +155.0 12.0 +157.0 236.0 +158.0 39.0 +159.0 11.0 +160.0 338.0 +161.0 74.0 +162.0 16.0 +163.0 26.0 +164.0 6.0 +165.0 6.0 +167.0 5.0 +168.0 7.0 +169.0 24.0 +170.0 12.0 +171.0 9.0 +172.0 19.0 +173.0 21.0 +174.0 13.0 +175.0 11.0 +177.0 10.0 +178.0 6.0 +179.0 8.0 +180.0 8.0 +181.0 22.0 +182.0 6.0 +183.0 8.0 +184.0 3.0 +185.0 6.0 +186.0 9.0 +187.0 7.0 +189.0 52.0 +190.0 9.0 +191.0 74.0 +192.0 12.0 +193.0 38.0 +194.0 8.0 +195.0 35.0 +196.0 11.0 +197.0 10.0 +198.0 8.0 +200.0 6.0 +201.0 9.0 +202.0 5.0 +203.0 12.0 +204.0 87.0 +205.0 41.0 +207.0 83.0 +208.0 12.0 +209.0 15.0 +210.0 12.0 +211.0 205.0 +212.0 39.0 +213.0 16.0 +214.0 10.0 +215.0 19.0 +217.0 282.0 +218.0 59.0 +219.0 18.0 +221.0 16.0 +222.0 5.0 +223.0 7.0 +225.0 58.0 +226.0 11.0 +227.0 47.0 +228.0 23.0 +229.0 23.0 +230.0 20.0 +231.0 22.0 +232.0 13.0 +233.0 9.0 +234.0 5.0 +235.0 5.0 +240.0 6.0 +241.0 13.0 +243.0 38.0 +244.0 18.0 +245.0 9.0 +246.0 10.0 +247.0 85.0 +248.0 17.0 +249.0 6.0 +250.0 3.0 +253.0 15.0 +254.0 8.0 +255.0 9.0 +256.0 7.0 +257.0 4.0 +258.0 3.0 +259.0 12.0 +267.0 7.0 +268.0 18.0 +269.0 22.0 +270.0 13.0 +271.0 6.0 +273.0 4.0 +274.0 14.0 +275.0 6.0 +277.0 4.0 +278.0 3.0 +281.0 5.0 +283.0 27.0 +284.0 9.0 +285.0 26.0 +286.0 12.0 +287.0 6.0 +288.0 4.0 +291.0 14.0 +292.0 5.0 +297.0 8.0 +298.0 35.0 +299.0 712.0 +300.0 187.0 +301.0 88.0 +302.0 22.0 +303.0 9.0 +304.0 4.0 +305.0 9.0 +306.0 8.0 +307.0 6.0 +309.0 4.0 +310.0 3.0 +311.0 3.0 +312.0 4.0 +313.0 17.0 +314.0 37.0 +315.0 356.0 +316.0 87.0 +317.0 48.0 +318.0 12.0 +319.0 16.0 +320.0 6.0 +327.0 3.0 +328.0 15.0 +329.0 6.0 +330.0 5.0 +331.0 52.0 +332.0 21.0 +333.0 13.0 +334.0 4.0 +339.0 3.0 +341.0 32.0 +342.0 16.0 +343.0 15.0 +344.0 5.0 +347.0 3.0 +348.0 3.0 +355.0 4.0 +357.0 330.0 +358.0 93.0 +359.0 40.0 +360.0 10.0 +369.0 10.0 +370.0 8.0 +371.0 11.0 +372.0 7.0 +373.0 28.0 +374.0 10.0 +375.0 6.0 +376.0 6.0 +377.0 4.0 +381.0 5.0 +383.0 6.0 +385.0 11.0 +386.0 116.0 +387.0 1000.0 +388.0 363.0 +389.0 206.0 +390.0 43.0 +391.0 16.0 +392.0 6.0 +403.0 14.0 +404.0 6.0 +405.0 4.0 +415.0 5.0 +416.0 3.0 +429.0 3.0 +431.0 5.0 +443.0 6.0 +444.0 4.0 +445.0 5.0 +448.0 4.0 +456.0 3.0 +459.0 7.0 +460.0 4.0 +461.0 13.0 +462.0 7.0 +471.0 75.0 +472.0 29.0 +473.0 21.0 +474.0 8.0 +475.0 4.0 + +RETENTIONINDEX: 2307.34 +INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000513_A233002-101-xxx_NA_2307,34_TRUE_VAR5_ALK_Glucose-6-phosphate (1MEOX) (6TMS) MP +NUM PEAKS: 179 +70.0 37.0 +71.0 32.0 +72.0 140.0 +76.0 42.0 +77.0 72.0 +82.0 60.0 +83.0 19.0 +84.0 22.0 +85.0 54.0 +86.0 39.0 +87.0 43.0 +88.0 19.0 +89.0 271.0 +90.0 27.0 +91.0 24.0 +97.0 20.0 +99.0 42.0 +100.0 73.0 +101.0 269.0 +102.0 72.0 +103.0 235.0 +104.0 29.0 +105.0 142.0 +106.0 22.0 +111.0 21.0 +112.0 17.0 +113.0 43.0 +114.0 65.0 +115.0 71.0 +116.0 127.0 +117.0 114.0 +118.0 18.0 +119.0 48.0 +121.0 19.0 +126.0 15.0 +127.0 28.0 +128.0 32.0 +129.0 488.0 +130.0 120.0 +131.0 232.0 +132.0 38.0 +133.0 388.0 +134.0 57.0 +135.0 83.0 +137.0 29.0 +138.0 19.0 +141.0 20.0 +142.0 33.0 +143.0 76.0 +144.0 13.0 +145.0 50.0 +150.0 16.0 +151.0 38.0 +153.0 11.0 +154.0 12.0 +155.0 16.0 +156.0 17.0 +157.0 244.0 +158.0 56.0 +159.0 28.0 +160.0 567.0 +161.0 128.0 +162.0 34.0 +163.0 39.0 +168.0 12.0 +169.0 26.0 +170.0 15.0 +171.0 20.0 +172.0 17.0 +173.0 32.0 +174.0 23.0 +175.0 20.0 +177.0 13.0 +180.0 11.0 +181.0 39.0 +183.0 14.0 +186.0 42.0 +187.0 12.0 +189.0 69.0 +190.0 19.0 +191.0 114.0 +192.0 20.0 +193.0 61.0 +194.0 13.0 +195.0 43.0 +196.0 19.0 +197.0 18.0 +203.0 23.0 +204.0 117.0 +205.0 54.0 +206.0 17.0 +207.0 115.0 +208.0 29.0 +209.0 22.0 +210.0 22.0 +211.0 206.0 +212.0 50.0 +213.0 26.0 +214.0 11.0 +215.0 26.0 +216.0 41.0 +217.0 311.0 +218.0 75.0 +219.0 33.0 +221.0 79.0 +225.0 77.0 +226.0 18.0 +227.0 52.0 +228.0 39.0 +229.0 33.0 +230.0 37.0 +231.0 49.0 +232.0 18.0 +234.0 14.0 +241.0 12.0 +243.0 36.0 +244.0 22.0 +245.0 11.0 +246.0 18.0 +247.0 134.0 +248.0 29.0 +249.0 16.0 +253.0 22.0 +255.0 10.0 +259.0 10.0 +260.0 12.0 +262.0 13.0 +268.0 19.0 +269.0 32.0 +270.0 18.0 +274.0 26.0 +275.0 10.0 +283.0 41.0 +284.0 14.0 +285.0 30.0 +286.0 19.0 +291.0 17.0 +298.0 32.0 +299.0 815.0 +300.0 218.0 +301.0 112.0 +302.0 28.0 +303.0 9.0 +305.0 18.0 +313.0 20.0 +314.0 55.0 +315.0 361.0 +316.0 98.0 +317.0 53.0 +318.0 15.0 +319.0 16.0 +328.0 18.0 +331.0 102.0 +332.0 34.0 +333.0 17.0 +341.0 52.0 +342.0 20.0 +343.0 15.0 +357.0 331.0 +358.0 100.0 +359.0 50.0 +364.0 19.0 +369.0 13.0 +370.0 9.0 +373.0 23.0 +374.0 12.0 +376.0 10.0 +386.0 116.0 +387.0 1000.0 +388.0 359.0 +389.0 210.0 +390.0 56.0 +391.0 17.0 +403.0 16.0 +407.0 7.0 +443.0 9.0 +471.0 105.0 +472.0 45.0 +473.0 26.0 + +RETENTIONINDEX: 2416.46 +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1 +INCHIKEY: VFRROHXSMXFLSN-KCDKBNATSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000712_A235001-101-xxx_NA_2416,46_TRUE_VAR5_ALK_Galactose-6-phosphate (1MEOX) (6TMS) BP +NUM PEAKS: 423 +70.0 59.0 +71.0 91.0 +72.0 210.0 +76.0 74.0 +77.0 145.0 +78.0 23.0 +79.0 72.0 +80.0 15.0 +81.0 63.0 +82.0 37.0 +83.0 64.0 +84.0 48.0 +85.0 89.0 +86.0 36.0 +87.0 69.0 +88.0 37.0 +89.0 225.0 +90.0 29.0 +91.0 63.0 +92.0 35.0 +93.0 30.0 +94.0 20.0 +95.0 31.0 +96.0 21.0 +97.0 56.0 +98.0 27.0 +99.0 86.0 +100.0 72.0 +101.0 345.0 +102.0 157.0 +103.0 373.0 +104.0 70.0 +105.0 104.0 +106.0 37.0 +107.0 45.0 +108.0 12.0 +109.0 17.0 +110.0 10.0 +111.0 40.0 +112.0 22.0 +113.0 72.0 +114.0 30.0 +115.0 120.0 +116.0 187.0 +117.0 158.0 +118.0 43.0 +119.0 81.0 +120.0 25.0 +121.0 41.0 +122.0 11.0 +123.0 22.0 +124.0 14.0 +125.0 27.0 +126.0 30.0 +127.0 59.0 +128.0 34.0 +129.0 552.0 +130.0 127.0 +131.0 313.0 +132.0 68.0 +133.0 501.0 +134.0 94.0 +135.0 144.0 +136.0 18.0 +137.0 58.0 +138.0 8.0 +139.0 27.0 +140.0 21.0 +141.0 42.0 +142.0 37.0 +143.0 215.0 +144.0 37.0 +145.0 83.0 +146.0 23.0 +150.0 39.0 +151.0 66.0 +152.0 31.0 +153.0 41.0 +154.0 18.0 +155.0 30.0 +156.0 30.0 +157.0 236.0 +158.0 52.0 +159.0 47.0 +160.0 133.0 +161.0 56.0 +162.0 26.0 +163.0 53.0 +164.0 13.0 +165.0 32.0 +166.0 16.0 +167.0 28.0 +168.0 21.0 +169.0 92.0 +170.0 40.0 +171.0 40.0 +172.0 24.0 +173.0 36.0 +174.0 26.0 +175.0 32.0 +176.0 8.0 +177.0 52.0 +178.0 22.0 +179.0 31.0 +180.0 25.0 +181.0 71.0 +182.0 28.0 +183.0 31.0 +184.0 26.0 +185.0 22.0 +186.0 20.0 +187.0 23.0 +188.0 29.0 +189.0 120.0 +190.0 36.0 +191.0 143.0 +192.0 41.0 +193.0 82.0 +194.0 27.0 +195.0 70.0 +196.0 20.0 +197.0 59.0 +198.0 18.0 +199.0 32.0 +200.0 10.0 +201.0 28.0 +202.0 12.0 +203.0 47.0 +204.0 161.0 +205.0 84.0 +206.0 31.0 +207.0 147.0 +208.0 35.0 +209.0 42.0 +210.0 32.0 +211.0 261.0 +212.0 74.0 +213.0 38.0 +214.0 12.0 +215.0 35.0 +216.0 23.0 +217.0 366.0 +218.0 109.0 +219.0 80.0 +220.0 75.0 +221.0 79.0 +222.0 23.0 +223.0 25.0 +224.0 20.0 +225.0 89.0 +226.0 23.0 +227.0 93.0 +228.0 47.0 +229.0 51.0 +230.0 58.0 +231.0 57.0 +232.0 27.0 +233.0 36.0 +234.0 25.0 +235.0 20.0 +236.0 9.0 +237.0 6.0 +238.0 9.0 +239.0 14.0 +240.0 19.0 +241.0 26.0 +242.0 21.0 +243.0 53.0 +244.0 37.0 +245.0 38.0 +246.0 21.0 +247.0 223.0 +248.0 53.0 +249.0 29.0 +250.0 19.0 +251.0 24.0 +252.0 23.0 +253.0 44.0 +254.0 21.0 +255.0 24.0 +256.0 24.0 +258.0 12.0 +259.0 47.0 +260.0 17.0 +261.0 18.0 +262.0 12.0 +263.0 10.0 +264.0 10.0 +265.0 10.0 +266.0 18.0 +267.0 16.0 +268.0 18.0 +269.0 46.0 +270.0 23.0 +271.0 29.0 +272.0 18.0 +273.0 25.0 +274.0 19.0 +275.0 19.0 +276.0 24.0 +277.0 33.0 +278.0 19.0 +279.0 17.0 +280.0 10.0 +281.0 14.0 +282.0 19.0 +283.0 52.0 +284.0 22.0 +285.0 53.0 +286.0 26.0 +287.0 24.0 +288.0 15.0 +289.0 20.0 +290.0 24.0 +291.0 46.0 +292.0 48.0 +293.0 16.0 +294.0 9.0 +295.0 14.0 +296.0 14.0 +297.0 19.0 +298.0 84.0 +299.0 1000.0 +300.0 280.0 +301.0 144.0 +302.0 33.0 +303.0 15.0 +304.0 16.0 +305.0 56.0 +306.0 37.0 +307.0 39.0 +308.0 25.0 +309.0 6.0 +310.0 9.0 +311.0 5.0 +312.0 14.0 +313.0 33.0 +314.0 125.0 +315.0 431.0 +316.0 123.0 +317.0 76.0 +318.0 22.0 +319.0 19.0 +320.0 22.0 +321.0 19.0 +322.0 15.0 +323.0 5.0 +324.0 9.0 +325.0 9.0 +327.0 23.0 +328.0 35.0 +329.0 25.0 +330.0 15.0 +331.0 24.0 +332.0 26.0 +333.0 110.0 +334.0 37.0 +335.0 35.0 +336.0 22.0 +338.0 15.0 +339.0 9.0 +340.0 23.0 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+433.0 23.0 +434.0 11.0 +435.0 20.0 +436.0 14.0 +438.0 14.0 +441.0 5.0 +442.0 14.0 +443.0 9.0 +444.0 19.0 +445.0 5.0 +446.0 14.0 +447.0 19.0 +448.0 19.0 +449.0 10.0 +450.0 10.0 +451.0 13.0 +452.0 11.0 +453.0 5.0 +454.0 18.0 +458.0 10.0 +459.0 17.0 +460.0 18.0 +461.0 15.0 +463.0 15.0 +464.0 19.0 +466.0 14.0 +467.0 14.0 +469.0 5.0 +470.0 25.0 +471.0 65.0 +472.0 43.0 +473.0 38.0 +474.0 15.0 +475.0 14.0 +482.0 14.0 +483.0 14.0 +484.0 14.0 +487.0 9.0 +488.0 14.0 +490.0 9.0 +495.0 14.0 +496.0 9.0 +503.0 5.0 +504.0 5.0 +511.0 9.0 +513.0 9.0 +517.0 14.0 +520.0 14.0 +521.0 14.0 +522.0 10.0 +524.0 9.0 +525.0 9.0 +527.0 14.0 +531.0 5.0 +533.0 14.0 +534.0 9.0 +539.0 14.0 +540.0 5.0 +542.0 18.0 +546.0 5.0 +547.0 14.0 +548.0 9.0 +556.0 5.0 +558.0 5.0 +560.0 14.0 +561.0 10.0 +562.0 10.0 +563.0 10.0 +564.0 9.0 +567.0 9.0 +570.0 5.0 +571.0 9.0 +572.0 5.0 +574.0 5.0 +584.0 5.0 +586.0 5.0 +587.0 5.0 + +RETENTIONINDEX: 2328.97 +INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N +FORMULA: C25H64NO9PSi6 +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000513_A235002-101-xxx_NA_2328,97_TRUE_VAR5_ALK_Glucose-6-phosphate (1MEOX) (6TMS) BP +NUM PEAKS: 166 +76.0 37.0 +85.0 47.0 +86.0 24.0 +87.0 30.0 +89.0 306.0 +90.0 33.0 +91.0 33.0 +97.0 28.0 +99.0 34.0 +100.0 56.0 +101.0 243.0 +102.0 66.0 +103.0 356.0 +104.0 41.0 +105.0 79.0 +106.0 24.0 +107.0 19.0 +111.0 24.0 +113.0 38.0 +114.0 36.0 +115.0 58.0 +116.0 133.0 +117.0 98.0 +118.0 19.0 +119.0 50.0 +121.0 22.0 +127.0 29.0 +128.0 25.0 +129.0 438.0 +130.0 103.0 +131.0 217.0 +132.0 35.0 +133.0 347.0 +134.0 54.0 +135.0 73.0 +136.0 15.0 +137.0 29.0 +138.0 12.0 +141.0 18.0 +142.0 23.0 +143.0 62.0 +145.0 31.0 +150.0 18.0 +151.0 40.0 +153.0 16.0 +154.0 16.0 +155.0 12.0 +157.0 216.0 +158.0 37.0 +159.0 35.0 +160.0 233.0 +161.0 88.0 +162.0 19.0 +163.0 39.0 +169.0 37.0 +170.0 11.0 +172.0 24.0 +173.0 24.0 +174.0 17.0 +175.0 17.0 +177.0 16.0 +180.0 14.0 +181.0 35.0 +183.0 15.0 +186.0 16.0 +188.0 13.0 +189.0 59.0 +190.0 16.0 +191.0 88.0 +192.0 18.0 +193.0 50.0 +195.0 37.0 +196.0 19.0 +197.0 17.0 +201.0 16.0 +203.0 29.0 +204.0 92.0 +205.0 59.0 +206.0 18.0 +207.0 77.0 +208.0 25.0 +209.0 19.0 +211.0 193.0 +212.0 39.0 +213.0 22.0 +214.0 13.0 +215.0 21.0 +216.0 16.0 +217.0 259.0 +218.0 60.0 +219.0 28.0 +225.0 69.0 +226.0 19.0 +227.0 49.0 +228.0 35.0 +229.0 31.0 +230.0 32.0 +231.0 32.0 +232.0 11.0 +233.0 12.0 +241.0 12.0 +242.0 10.0 +243.0 37.0 +244.0 20.0 +247.0 116.0 +248.0 29.0 +249.0 19.0 +253.0 23.0 +259.0 15.0 +267.0 9.0 +268.0 17.0 +269.0 25.0 +270.0 11.0 +274.0 16.0 +275.0 13.0 +283.0 32.0 +284.0 13.0 +285.0 25.0 +286.0 20.0 +287.0 9.0 +292.0 10.0 +298.0 36.0 +299.0 764.0 +300.0 200.0 +301.0 106.0 +302.0 23.0 +305.0 19.0 +306.0 9.0 +313.0 21.0 +314.0 51.0 +315.0 378.0 +316.0 100.0 +317.0 53.0 +318.0 15.0 +319.0 13.0 +328.0 19.0 +329.0 8.0 +331.0 44.0 +332.0 19.0 +333.0 12.0 +341.0 35.0 +342.0 13.0 +343.0 12.0 +357.0 285.0 +358.0 83.0 +359.0 40.0 +360.0 9.0 +369.0 11.0 +370.0 17.0 +371.0 14.0 +373.0 22.0 +374.0 14.0 +376.0 8.0 +386.0 127.0 +387.0 1000.0 +388.0 346.0 +389.0 207.0 +390.0 55.0 +391.0 19.0 +403.0 14.0 +407.0 9.0 +461.0 11.0 +471.0 88.0 +472.0 38.0 +473.0 21.0 +474.0 6.0 + +RETENTIONINDEX: 2371.97 +INCHI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 +INCHIKEY: FBDCJLXTUCMFLF-QMMMGPOBSA-N +FORMULA: C22H38N2O3Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000317_A237010-101-xxx_NA_2371,97_TRUE_VAR5_ALK_Alanine, N-(3-indolylacetyl)- (3TMS) +NUM PEAKS: 434 +70.0 682.0 +71.0 40.0 +72.0 71.0 +76.0 21.0 +79.0 0.0 +81.0 2.0 +82.0 4.0 +83.0 5.0 +84.0 10.0 +85.0 7.0 +86.0 33.0 +87.0 12.0 +88.0 7.0 +89.0 8.0 +90.0 1.0 +91.0 7.0 +92.0 2.0 +94.0 0.0 +95.0 0.0 +96.0 2.0 +97.0 4.0 +98.0 6.0 +99.0 9.0 +100.0 236.0 +101.0 51.0 +102.0 47.0 +103.0 28.0 +104.0 7.0 +105.0 18.0 +106.0 3.0 +107.0 3.0 +109.0 1.0 +110.0 1.0 +111.0 2.0 +112.0 5.0 +113.0 9.0 +114.0 95.0 +115.0 68.0 +116.0 211.0 +117.0 169.0 +118.0 27.0 +119.0 27.0 +120.0 5.0 +121.0 2.0 +122.0 1.0 +123.0 2.0 +124.0 1.0 +126.0 3.0 +127.0 14.0 +128.0 36.0 +129.0 108.0 +130.0 176.0 +131.0 75.0 +132.0 30.0 +133.0 68.0 +134.0 24.0 +135.0 10.0 +136.0 4.0 +137.0 1.0 +138.0 1.0 +139.0 1.0 +140.0 10.0 +141.0 6.0 +142.0 35.0 +143.0 39.0 +144.0 53.0 +145.0 91.0 +146.0 29.0 +150.0 5.0 +151.0 5.0 +152.0 3.0 +153.0 3.0 +154.0 17.0 +155.0 34.0 +156.0 268.0 +157.0 53.0 +158.0 35.0 +159.0 15.0 +160.0 30.0 +161.0 10.0 +162.0 5.0 +163.0 42.0 +164.0 10.0 +165.0 5.0 +166.0 1.0 +168.0 5.0 +169.0 13.0 +170.0 47.0 +171.0 15.0 +172.0 40.0 +173.0 12.0 +174.0 58.0 +175.0 14.0 +176.0 7.0 +177.0 2.0 +178.0 1.0 +179.0 1.0 +180.0 1.0 +181.0 4.0 +182.0 12.0 +183.0 17.0 +184.0 38.0 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2.0 +452.0 1.0 +453.0 0.0 +454.0 0.0 +455.0 0.0 +456.0 0.0 +458.0 0.0 +459.0 1.0 +460.0 1.0 +461.0 29.0 +462.0 374.0 +463.0 173.0 +464.0 84.0 +465.0 27.0 +466.0 7.0 +467.0 2.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +472.0 1.0 +473.0 0.0 +474.0 0.0 +475.0 0.0 +485.0 0.0 +486.0 0.0 +489.0 1.0 +490.0 0.0 +492.0 0.0 +493.0 0.0 +494.0 0.0 +504.0 0.0 +506.0 0.0 +508.0 0.0 +509.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +524.0 0.0 +526.0 0.0 +527.0 0.0 +532.0 0.0 +534.0 0.0 +544.0 0.0 +545.0 0.0 +546.0 0.0 +547.0 0.0 +549.0 1.0 +550.0 0.0 +551.0 0.0 +552.0 0.0 +558.0 0.0 +563.0 0.0 +564.0 0.0 +565.0 0.0 +566.0 0.0 +567.0 0.0 +568.0 0.0 +569.0 0.0 +580.0 0.0 +581.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 0.0 +588.0 0.0 +591.0 0.0 +592.0 0.0 +594.0 0.0 + +RETENTIONINDEX: 2408.72 +INCHI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N +FORMULA: C19H32N2O2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000719_A238006-101-xxx_NA_2408,72_TRUE_VAR5_ALK_Melatonin (2TMS) +NUM PEAKS: 88 +70.0 13.0 +71.0 9.0 +72.0 31.0 +76.0 22.0 +77.0 42.0 +78.0 6.0 +79.0 15.0 +81.0 11.0 +83.0 5.0 +84.0 10.0 +86.0 34.0 +87.0 8.0 +89.0 37.0 +90.0 7.0 +91.0 25.0 +92.0 3.0 +93.0 12.0 +95.0 5.0 +96.0 7.0 +97.0 2.0 +101.0 12.0 +102.0 223.0 +103.0 45.0 +104.0 15.0 +105.0 19.0 +106.0 3.0 +107.0 8.0 +109.0 2.0 +114.0 9.0 +115.0 38.0 +116.0 30.0 +117.0 20.0 +118.0 4.0 +119.0 10.0 +120.0 3.0 +121.0 7.0 +127.0 4.0 +128.0 17.0 +129.0 64.0 +130.0 38.0 +133.0 6.0 +141.0 5.0 +142.0 11.0 +143.0 15.0 +144.0 119.0 +145.0 35.0 +146.0 12.0 +155.0 3.0 +156.0 7.0 +157.0 7.0 +158.0 21.0 +159.0 25.0 +160.0 22.0 +161.0 4.0 +170.0 7.0 +171.0 4.0 +172.0 18.0 +173.0 16.0 +174.0 13.0 +175.0 12.0 +186.0 14.0 +187.0 8.0 +188.0 6.0 +200.0 16.0 +201.0 7.0 +202.0 29.0 +203.0 5.0 +213.0 3.0 +214.0 5.0 +215.0 5.0 +216.0 6.0 +217.0 4.0 +230.0 31.0 +231.0 11.0 +232.0 1000.0 +233.0 199.0 +234.0 55.0 +235.0 5.0 +244.0 10.0 +245.0 267.0 +246.0 100.0 +247.0 22.0 +248.0 4.0 +260.0 2.0 +304.0 6.0 +361.0 15.0 +376.0 35.0 +377.0 11.0 + +RETENTIONINDEX: 2393.65 +INCHI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 +INCHIKEY: DZTHIGRZJZPRDV-LBPRGKRZSA-N +FORMULA: C22H38N2O3Si3 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000839_A239013-101-xxx_NA_2393,65_TRUE_VAR5_ALK_Tryptophan, N-acetyl- (3TMS) +NUM PEAKS: 309 +70.0 10.0 +71.0 7.0 +72.0 28.0 +76.0 20.0 +77.0 20.0 +78.0 4.0 +79.0 3.0 +80.0 1.0 +81.0 1.0 +82.0 13.0 +83.0 3.0 +84.0 9.0 +85.0 4.0 +86.0 5.0 +87.0 5.0 +88.0 3.0 +89.0 6.0 +90.0 2.0 +91.0 3.0 +92.0 1.0 +93.0 2.0 +94.0 1.0 +95.0 1.0 +96.0 0.0 +97.0 0.0 +98.0 2.0 +99.0 2.0 +100.0 37.0 +101.0 14.0 +102.0 22.0 +103.0 13.0 +104.0 3.0 +105.0 6.0 +106.0 1.0 +107.0 1.0 +108.0 0.0 +109.0 0.0 +110.0 0.0 +111.0 0.0 +112.0 1.0 +113.0 4.0 +114.0 10.0 +115.0 24.0 +116.0 18.0 +117.0 13.0 +118.0 3.0 +119.0 6.0 +120.0 1.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 1.0 +127.0 3.0 +128.0 9.0 +129.0 34.0 +130.0 36.0 +131.0 19.0 +132.0 10.0 +133.0 20.0 +134.0 5.0 +135.0 2.0 +136.0 0.0 +137.0 0.0 +138.0 0.0 +139.0 0.0 +140.0 3.0 +141.0 3.0 +142.0 12.0 +143.0 9.0 +144.0 6.0 +145.0 16.0 +146.0 6.0 +150.0 2.0 +151.0 1.0 +152.0 0.0 +153.0 1.0 +154.0 4.0 +155.0 2.0 +156.0 11.0 +157.0 4.0 +158.0 4.0 +159.0 3.0 +160.0 6.0 +161.0 2.0 +162.0 1.0 +163.0 1.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 1.0 +168.0 2.0 +169.0 4.0 +170.0 12.0 +171.0 5.0 +172.0 7.0 +173.0 3.0 +174.0 5.0 +175.0 3.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 3.0 +183.0 10.0 +184.0 7.0 +185.0 3.0 +186.0 10.0 +187.0 4.0 +188.0 4.0 +189.0 2.0 +190.0 2.0 +191.0 1.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 1.0 +197.0 1.0 +198.0 4.0 +199.0 3.0 +200.0 33.0 +201.0 9.0 +202.0 1000.0 +203.0 198.0 +204.0 54.0 +205.0 7.0 +206.0 1.0 +207.0 1.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 1.0 +213.0 3.0 +214.0 6.0 +215.0 8.0 +216.0 5.0 +217.0 1.0 +218.0 36.0 +219.0 8.0 +220.0 3.0 +221.0 2.0 +222.0 1.0 +223.0 0.0 +224.0 0.0 +225.0 0.0 +226.0 1.0 +227.0 1.0 +228.0 2.0 +229.0 6.0 +230.0 8.0 +231.0 3.0 +232.0 2.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 0.0 +238.0 0.0 +239.0 1.0 +240.0 1.0 +241.0 1.0 +242.0 4.0 +243.0 2.0 +244.0 1.0 +245.0 4.0 +246.0 3.0 +247.0 1.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +251.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 4.0 +256.0 2.0 +257.0 1.0 +258.0 3.0 +259.0 1.0 +260.0 9.0 +261.0 2.0 +262.0 1.0 +263.0 0.0 +264.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 0.0 +272.0 7.0 +273.0 2.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 1.0 +289.0 0.0 +290.0 1.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +295.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 1.0 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0.0 + +RETENTIONINDEX: 2435.28 +INCHI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) +INCHIKEY: MVAWJSIDNICKHF-UHFFFAOYSA-N +FORMULA: C21H38N2O2Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001074_A243013-101-xxx_NA_2435,28_TRUE_VAR5_ALK_Tryptamine, N-acetyl-5-hydroxy- (3TMS) +NUM PEAKS: 335 +70.0 17.0 +71.0 10.0 +72.0 36.0 +76.0 19.0 +77.0 32.0 +78.0 5.0 +79.0 10.0 +80.0 2.0 +81.0 2.0 +82.0 1.0 +83.0 9.0 +84.0 11.0 +85.0 7.0 +86.0 43.0 +87.0 11.0 +88.0 8.0 +89.0 12.0 +90.0 3.0 +91.0 6.0 +92.0 2.0 +93.0 5.0 +94.0 2.0 +95.0 3.0 +96.0 1.0 +97.0 2.0 +98.0 3.0 +99.0 3.0 +100.0 18.0 +101.0 17.0 +102.0 278.0 +103.0 41.0 +104.0 13.0 +105.0 8.0 +106.0 2.0 +107.0 4.0 +108.0 2.0 +109.0 2.0 +110.0 1.0 +111.0 1.0 +112.0 1.0 +113.0 5.0 +114.0 11.0 +115.0 45.0 +116.0 20.0 +117.0 15.0 +118.0 4.0 +119.0 10.0 +120.0 3.0 +121.0 7.0 +122.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 1.0 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48.0 +306.0 13.0 +307.0 3.0 +308.0 1.0 +309.0 1.0 +310.0 1.0 +311.0 1.0 +312.0 1.0 +313.0 1.0 +314.0 0.0 +315.0 0.0 +316.0 1.0 +317.0 1.0 +318.0 2.0 +319.0 1.0 +320.0 1.0 +323.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 1.0 +327.0 1.0 +328.0 1.0 +329.0 1.0 +330.0 1.0 +331.0 3.0 +332.0 1.0 +333.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 2.0 +344.0 2.0 +345.0 3.0 +346.0 2.0 +347.0 1.0 +348.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +359.0 1.0 +360.0 1.0 +361.0 2.0 +362.0 3.0 +363.0 1.0 +364.0 0.0 +365.0 0.0 +367.0 0.0 +372.0 0.0 +373.0 0.0 +374.0 0.0 +375.0 0.0 +376.0 0.0 +377.0 1.0 +378.0 7.0 +379.0 3.0 +380.0 2.0 +381.0 1.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +387.0 0.0 +389.0 0.0 +390.0 0.0 +391.0 0.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 0.0 +406.0 0.0 +417.0 0.0 +418.0 1.0 +419.0 24.0 +420.0 11.0 +421.0 5.0 +422.0 1.0 +423.0 0.0 +432.0 0.0 +433.0 3.0 +434.0 43.0 +435.0 19.0 +436.0 8.0 +437.0 2.0 +438.0 1.0 +439.0 0.0 +440.0 0.0 +441.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +476.0 0.0 +498.0 0.0 +515.0 0.0 +557.0 0.0 +560.0 0.0 +590.0 0.0 + +RETENTIONINDEX: 2455.91 +INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +INCHIKEY: DRTQHJPVMGBUCF-XVFCMESISA-N +FORMULA: C21H44N2O6Si4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000273_A246006-101-xxx_NA_2455,91_TRUE_VAR5_ALK_Uridine (4TMS) +NUM PEAKS: 338 +70.0 106.0 +71.0 53.0 +72.0 243.0 +76.0 77.0 +77.0 107.0 +78.0 14.0 +79.0 47.0 +80.0 24.0 +81.0 58.0 +82.0 52.0 +83.0 34.0 +84.0 30.0 +85.0 86.0 +86.0 53.0 +87.0 52.0 +88.0 17.0 +89.0 119.0 +90.0 10.0 +91.0 9.0 +92.0 7.0 +93.0 10.0 +94.0 17.0 +95.0 30.0 +96.0 82.0 +97.0 66.0 +98.0 55.0 +99.0 593.0 +100.0 362.0 +101.0 251.0 +102.0 106.0 +103.0 643.0 +104.0 66.0 +105.0 47.0 +106.0 9.0 +107.0 5.0 +108.0 10.0 +109.0 23.0 +110.0 25.0 +111.0 69.0 +112.0 32.0 +113.0 156.0 +114.0 34.0 +115.0 149.0 +116.0 104.0 +117.0 225.0 +118.0 27.0 +119.0 51.0 +120.0 11.0 +121.0 8.0 +122.0 6.0 +123.0 8.0 +124.0 19.0 +125.0 27.0 +126.0 115.0 +127.0 66.0 +128.0 28.0 +129.0 372.0 +130.0 100.0 +131.0 205.0 +132.0 41.0 +133.0 378.0 +134.0 55.0 +135.0 47.0 +136.0 9.0 +137.0 8.0 +138.0 20.0 +139.0 15.0 +140.0 80.0 +141.0 52.0 +142.0 57.0 +143.0 208.0 +144.0 39.0 +145.0 97.0 +146.0 15.0 +150.0 34.0 +151.0 17.0 +152.0 14.0 +153.0 140.0 +154.0 56.0 +155.0 57.0 +156.0 35.0 +157.0 72.0 +158.0 19.0 +159.0 27.0 +160.0 9.0 +161.0 9.0 +162.0 4.0 +163.0 33.0 +164.0 7.0 +165.0 6.0 +166.0 10.0 +167.0 139.0 +168.0 161.0 +169.0 904.0 +170.0 144.0 +171.0 96.0 +172.0 15.0 +173.0 25.0 +174.0 23.0 +175.0 19.0 +176.0 6.0 +177.0 24.0 +178.0 5.0 +179.0 5.0 +180.0 5.0 +181.0 10.0 +182.0 15.0 +183.0 96.0 +184.0 36.0 +185.0 169.0 +186.0 26.0 +187.0 16.0 +188.0 5.0 +189.0 47.0 +190.0 10.0 +191.0 115.0 +192.0 24.0 +193.0 19.0 +194.0 6.0 +195.0 9.0 +196.0 180.0 +197.0 38.0 +198.0 12.0 +199.0 9.0 +200.0 4.0 +201.0 11.0 +202.0 9.0 +203.0 33.0 +204.0 30.0 +205.0 11.0 +206.0 4.0 +207.0 11.0 +208.0 7.0 +209.0 29.0 +210.0 9.0 +211.0 8.0 +212.0 4.0 +213.0 9.0 +214.0 5.0 +215.0 75.0 +216.0 20.0 +217.0 1000.0 +218.0 288.0 +219.0 112.0 +220.0 22.0 +221.0 14.0 +222.0 5.0 +223.0 7.0 +224.0 554.0 +225.0 104.0 +226.0 32.0 +227.0 11.0 +228.0 5.0 +229.0 18.0 +230.0 70.0 +231.0 37.0 +232.0 11.0 +233.0 5.0 +234.0 2.0 +235.0 4.0 +236.0 3.0 +237.0 4.0 +238.0 4.0 +239.0 9.0 +240.0 7.0 +241.0 352.0 +242.0 83.0 +243.0 509.0 +244.0 122.0 +245.0 583.0 +246.0 128.0 +247.0 56.0 +248.0 9.0 +249.0 4.0 +250.0 2.0 +251.0 3.0 +252.0 2.0 +253.0 4.0 +254.0 3.0 +255.0 58.0 +256.0 38.0 +257.0 416.0 +258.0 576.0 +259.0 263.0 +260.0 79.0 +261.0 27.0 +262.0 5.0 +263.0 16.0 +264.0 4.0 +265.0 2.0 +266.0 1.0 +267.0 3.0 +268.0 1.0 +269.0 7.0 +270.0 7.0 +271.0 4.0 +272.0 2.0 +273.0 1.0 +274.0 1.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 1.0 +280.0 1.0 +281.0 2.0 +282.0 2.0 +283.0 28.0 +284.0 8.0 +285.0 34.0 +286.0 36.0 +287.0 14.0 +288.0 5.0 +289.0 2.0 +290.0 1.0 +291.0 3.0 +292.0 1.0 +293.0 1.0 +294.0 1.0 +295.0 1.0 +296.0 1.0 +297.0 4.0 +298.0 4.0 +299.0 24.0 +300.0 7.0 +301.0 3.0 +302.0 1.0 +303.0 1.0 +304.0 2.0 +305.0 2.0 +306.0 1.0 +307.0 1.0 +308.0 1.0 +309.0 2.0 +310.0 3.0 +311.0 26.0 +312.0 8.0 +313.0 23.0 +314.0 45.0 +315.0 187.0 +316.0 48.0 +317.0 21.0 +318.0 5.0 +319.0 6.0 +320.0 3.0 +321.0 1.0 +322.0 1.0 +323.0 10.0 +324.0 4.0 +325.0 2.0 +326.0 3.0 +327.0 2.0 +328.0 1.0 +329.0 5.0 +330.0 5.0 +331.0 4.0 +332.0 1.0 +333.0 4.0 +334.0 1.0 +335.0 1.0 +336.0 0.0 +337.0 7.0 +338.0 2.0 +339.0 14.0 +340.0 3.0 +341.0 1.0 +343.0 0.0 +347.0 2.0 +348.0 71.0 +349.0 24.0 +350.0 12.0 +351.0 3.0 +352.0 7.0 +353.0 3.0 +354.0 1.0 +355.0 1.0 +356.0 0.0 +357.0 1.0 +358.0 1.0 +359.0 2.0 +360.0 1.0 +361.0 0.0 +368.0 0.0 +369.0 1.0 +370.0 2.0 +371.0 17.0 +372.0 6.0 +373.0 3.0 +374.0 1.0 +378.0 0.0 +385.0 1.0 +386.0 6.0 +387.0 14.0 +388.0 6.0 +389.0 2.0 +390.0 0.0 +391.0 0.0 +397.0 1.0 +398.0 0.0 +399.0 1.0 +400.0 1.0 +401.0 4.0 +402.0 1.0 +403.0 1.0 +404.0 0.0 +410.0 0.0 +413.0 0.0 +414.0 6.0 +415.0 3.0 +416.0 1.0 +417.0 0.0 +426.0 0.0 +427.0 3.0 +428.0 1.0 +429.0 6.0 +430.0 2.0 +431.0 1.0 +432.0 0.0 +441.0 0.0 +442.0 9.0 +443.0 4.0 +444.0 1.0 +445.0 0.0 +446.0 0.0 +449.0 0.0 +459.0 0.0 +515.0 0.0 +516.0 6.0 +517.0 40.0 +518.0 23.0 +519.0 11.0 +520.0 3.0 +521.0 1.0 +522.0 0.0 +532.0 1.0 +533.0 0.0 +534.0 0.0 +535.0 0.0 + +RETENTIONINDEX: 2460.58 +INCHI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 +INCHIKEY: DZTHIGRZJZPRDV-LBPRGKRZSA-N +FORMULA: C19H30N2O3Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000839_A246009-101-xxx_NA_2460,58_TRUE_VAR5_ALK_Tryptophan, N-acetyl- (2TMS) +NUM PEAKS: 312 +70.0 11.0 +71.0 8.0 +72.0 24.0 +76.0 32.0 +77.0 34.0 +78.0 6.0 +79.0 4.0 +80.0 1.0 +81.0 0.0 +82.0 3.0 +83.0 3.0 +84.0 8.0 +85.0 4.0 +86.0 11.0 +87.0 17.0 +88.0 5.0 +89.0 9.0 +90.0 3.0 +91.0 8.0 +92.0 2.0 +93.0 4.0 +94.0 1.0 +95.0 1.0 +96.0 0.0 +97.0 0.0 +98.0 2.0 +99.0 3.0 +100.0 10.0 +101.0 8.0 +102.0 28.0 +103.0 19.0 +104.0 5.0 +105.0 8.0 +106.0 2.0 +107.0 1.0 +108.0 1.0 +109.0 0.0 +110.0 0.0 +111.0 0.0 +112.0 1.0 +113.0 3.0 +114.0 8.0 +115.0 22.0 +116.0 18.0 +117.0 20.0 +118.0 8.0 +119.0 7.0 +120.0 2.0 +121.0 1.0 +122.0 0.0 +123.0 0.0 +124.0 0.0 +125.0 0.0 +126.0 1.0 +127.0 3.0 +128.0 13.0 +129.0 36.0 +130.0 92.0 +131.0 34.0 +132.0 24.0 +133.0 9.0 +134.0 5.0 +135.0 2.0 +136.0 0.0 +137.0 0.0 +138.0 0.0 +139.0 0.0 +140.0 4.0 +141.0 4.0 +142.0 8.0 +143.0 9.0 +144.0 14.0 +145.0 22.0 +146.0 31.0 +150.0 1.0 +151.0 0.0 +152.0 0.0 +153.0 1.0 +154.0 4.0 +155.0 3.0 +156.0 14.0 +157.0 6.0 +158.0 7.0 +159.0 4.0 +160.0 7.0 +161.0 2.0 +162.0 1.0 +163.0 0.0 +164.0 0.0 +165.0 0.0 +166.0 0.0 +167.0 1.0 +168.0 2.0 +169.0 8.0 +170.0 16.0 +171.0 5.0 +172.0 9.0 +173.0 13.0 +174.0 9.0 +175.0 2.0 +176.0 1.0 +177.0 0.0 +178.0 0.0 +179.0 0.0 +180.0 0.0 +181.0 1.0 +182.0 4.0 +183.0 11.0 +184.0 11.0 +185.0 5.0 +186.0 29.0 +187.0 7.0 +188.0 6.0 +189.0 5.0 +190.0 2.0 +191.0 0.0 +192.0 0.0 +193.0 0.0 +194.0 0.0 +195.0 0.0 +196.0 1.0 +197.0 1.0 +198.0 4.0 +199.0 5.0 +200.0 36.0 +201.0 10.0 +202.0 1000.0 +203.0 191.0 +204.0 51.0 +205.0 6.0 +206.0 1.0 +207.0 1.0 +208.0 0.0 +209.0 0.0 +210.0 0.0 +211.0 0.0 +212.0 1.0 +213.0 3.0 +214.0 4.0 +215.0 20.0 +216.0 6.0 +217.0 2.0 +218.0 2.0 +219.0 1.0 +220.0 0.0 +221.0 2.0 +222.0 0.0 +223.0 0.0 +224.0 0.0 +226.0 0.0 +227.0 1.0 +228.0 2.0 +229.0 5.0 +230.0 12.0 +231.0 9.0 +232.0 3.0 +233.0 1.0 +234.0 0.0 +235.0 0.0 +239.0 0.0 +240.0 1.0 +241.0 1.0 +242.0 13.0 +243.0 4.0 +244.0 3.0 +245.0 1.0 +246.0 12.0 +247.0 3.0 +248.0 1.0 +249.0 0.0 +250.0 0.0 +253.0 0.0 +254.0 0.0 +255.0 1.0 +256.0 1.0 +257.0 1.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +261.0 1.0 +262.0 0.0 +264.0 0.0 +265.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 0.0 +271.0 1.0 +272.0 4.0 +273.0 3.0 +274.0 1.0 +275.0 0.0 +276.0 0.0 +279.0 0.0 +280.0 0.0 +281.0 1.0 +282.0 0.0 +283.0 1.0 +284.0 0.0 +285.0 0.0 +286.0 0.0 +287.0 0.0 +288.0 0.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +295.0 0.0 +297.0 0.0 +298.0 0.0 +299.0 0.0 +300.0 0.0 +301.0 0.0 +302.0 0.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +314.0 0.0 +315.0 0.0 +316.0 9.0 +317.0 4.0 +318.0 1.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +324.0 0.0 +325.0 0.0 +326.0 0.0 +327.0 0.0 +328.0 0.0 +329.0 0.0 +330.0 1.0 +331.0 31.0 +332.0 10.0 +333.0 5.0 +334.0 1.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 0.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +351.0 0.0 +354.0 0.0 +355.0 1.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +364.0 0.0 +366.0 0.0 +367.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +372.0 0.0 +374.0 0.0 +375.0 3.0 +376.0 1.0 +377.0 0.0 +378.0 0.0 +384.0 0.0 +385.0 0.0 +389.0 1.0 +390.0 13.0 +391.0 5.0 +392.0 2.0 +393.0 0.0 +394.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +409.0 0.0 +414.0 0.0 +415.0 0.0 +417.0 0.0 +421.0 0.0 +429.0 0.0 +430.0 0.0 +432.0 0.0 +438.0 0.0 +446.0 0.0 +448.0 0.0 +449.0 0.0 +451.0 0.0 +463.0 0.0 +473.0 0.0 +484.0 0.0 +488.0 0.0 +492.0 0.0 +499.0 0.0 +504.0 0.0 +505.0 0.0 +507.0 0.0 +516.0 0.0 +521.0 0.0 +524.0 0.0 +535.0 0.0 +550.0 0.0 +565.0 0.0 +569.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 2471.72 +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +FORMULA: C22H59N3Si5 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000106_A247007-101-xxx_NA_2471,72_TRUE_VAR5_ALK_Spermidine [+CO2] (5TMS) +NUM PEAKS: 137 +85.0 13.0 +86.0 306.0 +87.0 39.0 +88.0 17.0 +89.0 4.0 +92.0 1.0 +95.0 2.0 +96.0 5.0 +97.0 6.0 +98.0 15.0 +99.0 18.0 +100.0 155.0 +101.0 24.0 +102.0 32.0 +103.0 7.0 +104.0 2.0 +105.0 1.0 +108.0 1.0 +110.0 6.0 +111.0 2.0 +112.0 30.0 +113.0 9.0 +114.0 26.0 +115.0 16.0 +116.0 54.0 +117.0 29.0 +118.0 6.0 +119.0 4.0 +120.0 1.0 +121.0 1.0 +123.0 1.0 +124.0 2.0 +125.0 2.0 +126.0 21.0 +127.0 4.0 +128.0 243.0 +129.0 39.0 +130.0 81.0 +131.0 42.0 +132.0 17.0 +133.0 29.0 +134.0 5.0 +135.0 3.0 +137.0 1.0 +139.0 1.0 +140.0 7.0 +141.0 6.0 +142.0 80.0 +143.0 15.0 +144.0 21.0 +145.0 7.0 +146.0 35.0 +150.0 1.0 +154.0 3.0 +155.0 4.0 +156.0 19.0 +157.0 7.0 +158.0 18.0 +159.0 6.0 +160.0 21.0 +161.0 5.0 +162.0 3.0 +163.0 1.0 +168.0 1.0 +169.0 2.0 +170.0 7.0 +171.0 5.0 +172.0 61.0 +173.0 15.0 +174.0 1000.0 +175.0 184.0 +176.0 80.0 +177.0 8.0 +183.0 2.0 +184.0 3.0 +185.0 4.0 +186.0 27.0 +187.0 6.0 +188.0 23.0 +189.0 5.0 +190.0 4.0 +191.0 1.0 +197.0 2.0 +198.0 2.0 +199.0 2.0 +200.0 21.0 +201.0 10.0 +202.0 6.0 +203.0 2.0 +204.0 3.0 +205.0 2.0 +206.0 1.0 +208.0 1.0 +209.0 1.0 +211.0 1.0 +213.0 3.0 +214.0 9.0 +215.0 3.0 +216.0 6.0 +217.0 2.0 +218.0 2.0 +219.0 1.0 +220.0 1.0 +225.0 2.0 +226.0 1.0 +227.0 2.0 +229.0 2.0 +230.0 1.0 +231.0 1.0 +243.0 1.0 +246.0 1.0 +247.0 1.0 +248.0 6.0 +249.0 1.0 +260.0 1.0 +261.0 1.0 +274.0 5.0 +275.0 2.0 +276.0 1.0 +287.0 1.0 +288.0 2.0 +289.0 2.0 +315.0 6.0 +316.0 1.0 +317.0 1.0 +372.0 1.0 +374.0 1.0 +375.0 2.0 +420.0 1.0 +421.0 5.0 +422.0 3.0 +423.0 2.0 +475.0 6.0 +476.0 22.0 +477.0 10.0 +478.0 5.0 +479.0 2.0 + +RETENTIONINDEX: 2471.94 +INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +INCHIKEY: QZAYGJVTTNCVMB-UHFFFAOYSA-N +FORMULA: C22H44N2OSi4 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000717_A248001-101-xxx_NA_2471,94_PRED_VAR5_ALK_Tryptamine, 5-hydroxy- (4TMS) +NUM PEAKS: 49 +86.0 124.0 +87.0 12.0 +88.0 5.0 +100.0 57.0 +101.0 9.0 +102.0 9.0 +116.0 6.0 +117.0 16.0 +130.0 19.0 +131.0 13.0 +132.0 5.0 +144.0 8.0 +146.0 8.0 +158.0 10.0 +172.0 12.0 +174.0 1000.0 +175.0 184.0 +176.0 82.0 +177.0 9.0 +186.0 8.0 +200.0 5.0 +202.0 20.0 +203.0 10.0 +216.0 6.0 +217.0 7.0 +218.0 7.0 +230.0 7.0 +232.0 3.0 +233.0 5.0 +260.0 10.0 +274.0 5.0 +276.0 6.0 +288.0 6.0 +290.0 40.0 +291.0 12.0 +292.0 6.0 +302.0 7.0 +303.0 6.0 +304.0 6.0 +361.0 12.0 +362.0 7.0 +363.0 6.0 +375.0 5.0 +449.0 15.0 +450.0 8.0 +451.0 5.0 +464.0 9.0 +465.0 6.0 +466.0 6.0 + +RETENTIONINDEX: 2497.05 +INCHI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 +INCHIKEY: FBDCJLXTUCMFLF-QMMMGPOBSA-N +FORMULA: C19H30N2O3Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000317_A250009-101-xxx_NA_2497,05_TRUE_VAR5_ALK_Alanine, N-(3-indolylacetyl)- (2TMS) +NUM PEAKS: 133 +70.0 32.0 +71.0 7.0 +76.0 24.0 +77.0 23.0 +78.0 5.0 +79.0 4.0 +83.0 2.0 +84.0 6.0 +85.0 4.0 +86.0 17.0 +87.0 4.0 +88.0 2.0 +89.0 5.0 +91.0 5.0 +93.0 4.0 +94.0 1.0 +95.0 1.0 +99.0 2.0 +100.0 22.0 +101.0 12.0 +102.0 27.0 +103.0 16.0 +104.0 4.0 +105.0 6.0 +106.0 1.0 +107.0 1.0 +114.0 2.0 +115.0 12.0 +116.0 21.0 +117.0 29.0 +118.0 6.0 +119.0 6.0 +120.0 2.0 +127.0 2.0 +128.0 15.0 +129.0 47.0 +130.0 72.0 +131.0 16.0 +132.0 6.0 +133.0 5.0 +134.0 4.0 +135.0 1.0 +140.0 2.0 +141.0 2.0 +142.0 5.0 +143.0 8.0 +144.0 14.0 +145.0 32.0 +146.0 10.0 +154.0 3.0 +155.0 3.0 +156.0 16.0 +157.0 7.0 +158.0 6.0 +159.0 5.0 +160.0 17.0 +161.0 4.0 +162.0 2.0 +168.0 1.0 +169.0 4.0 +170.0 15.0 +171.0 4.0 +172.0 15.0 +173.0 3.0 +174.0 7.0 +175.0 1.0 +176.0 1.0 +182.0 3.0 +183.0 2.0 +184.0 7.0 +185.0 4.0 +186.0 37.0 +187.0 10.0 +188.0 12.0 +189.0 13.0 +190.0 3.0 +191.0 1.0 +197.0 1.0 +198.0 3.0 +199.0 3.0 +200.0 61.0 +202.0 1000.0 +203.0 253.0 +204.0 69.0 +205.0 9.0 +206.0 1.0 +207.0 1.0 +212.0 1.0 +213.0 1.0 +214.0 1.0 +215.0 3.0 +216.0 6.0 +217.0 2.0 +218.0 3.0 +219.0 1.0 +227.0 2.0 +229.0 112.0 +230.0 26.0 +231.0 7.0 +232.0 3.0 +233.0 1.0 +241.0 1.0 +243.0 2.0 +244.0 1.0 +245.0 1.0 +246.0 1.0 +257.0 3.0 +258.0 1.0 +259.0 1.0 +260.0 1.0 +271.0 1.0 +272.0 1.0 +273.0 5.0 +274.0 2.0 +276.0 2.0 +285.0 1.0 +290.0 2.0 +291.0 1.0 +300.0 1.0 +301.0 1.0 +302.0 3.0 +303.0 1.0 +304.0 1.0 +347.0 1.0 +375.0 35.0 +376.0 11.0 +377.0 4.0 +378.0 1.0 +390.0 92.0 +391.0 29.0 +392.0 11.0 +393.0 2.0 +394.0 1.0 + +RETENTIONINDEX: 2504.72 +INCHI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) +INCHIKEY: MVAWJSIDNICKHF-UHFFFAOYSA-N +FORMULA: C18H30N2O2Si2 +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001074_A250013-101-xxx_NA_2504,72_TRUE_VAR5_ALK_Tryptamine, N-acetyl-5-hydroxy- (2TMS) +NUM PEAKS: 463 +70.0 31.0 +71.0 25.0 +72.0 132.0 +76.0 42.0 +77.0 72.0 +78.0 16.0 +79.0 25.0 +80.0 6.0 +81.0 8.0 +82.0 4.0 +83.0 29.0 +84.0 21.0 +85.0 14.0 +86.0 27.0 +87.0 15.0 +88.0 22.0 +89.0 37.0 +90.0 14.0 +91.0 23.0 +92.0 7.0 +93.0 17.0 +94.0 7.0 +95.0 11.0 +96.0 4.0 +97.0 4.0 +98.0 4.0 +99.0 7.0 +100.0 28.0 +101.0 51.0 +102.0 45.0 +103.0 35.0 +104.0 10.0 +105.0 23.0 +106.0 7.0 +107.0 13.0 +108.0 5.0 +109.0 8.0 +110.0 3.0 +111.0 2.0 +112.0 1.0 +113.0 12.0 +114.0 22.0 +115.0 97.0 +116.0 83.0 +117.0 38.0 +118.0 15.0 +119.0 26.0 +120.0 10.0 +121.0 22.0 +122.0 4.0 +123.0 2.0 +124.0 1.0 +125.0 1.0 +126.0 5.0 +127.0 22.0 +128.0 75.0 +129.0 51.0 +130.0 72.0 +131.0 41.0 +132.0 29.0 +133.0 34.0 +134.0 12.0 +135.0 15.0 +136.0 4.0 +137.0 3.0 +138.0 1.0 +139.0 3.0 +140.0 13.0 +141.0 18.0 +142.0 50.0 +143.0 32.0 +144.0 39.0 +145.0 39.0 +146.0 63.0 +150.0 3.0 +151.0 2.0 +152.0 5.0 +153.0 4.0 +154.0 28.0 +155.0 14.0 +156.0 55.0 +157.0 22.0 +158.0 19.0 +159.0 23.0 +160.0 24.0 +161.0 16.0 +162.0 9.0 +163.0 5.0 +164.0 2.0 +165.0 2.0 +166.0 3.0 +167.0 5.0 +168.0 7.0 +169.0 17.0 +170.0 35.0 +171.0 17.0 +172.0 51.0 +173.0 21.0 +174.0 36.0 +175.0 20.0 +176.0 9.0 +177.0 4.0 +178.0 2.0 +179.0 4.0 +180.0 3.0 +181.0 4.0 +182.0 13.0 +183.0 8.0 +184.0 27.0 +185.0 21.0 +186.0 74.0 +187.0 25.0 +188.0 32.0 +189.0 12.0 +190.0 10.0 +191.0 5.0 +192.0 2.0 +193.0 5.0 +194.0 3.0 +195.0 2.0 +196.0 5.0 +197.0 4.0 +198.0 20.0 +199.0 14.0 +200.0 59.0 +201.0 27.0 +202.0 244.0 +203.0 54.0 +204.0 26.0 +205.0 7.0 +206.0 4.0 +207.0 6.0 +208.0 3.0 +209.0 2.0 +210.0 2.0 +211.0 2.0 +212.0 8.0 +213.0 6.0 +214.0 25.0 +215.0 38.0 +216.0 56.0 +217.0 29.0 +218.0 57.0 +219.0 15.0 +220.0 8.0 +221.0 2.0 +222.0 2.0 +223.0 1.0 +224.0 1.0 +225.0 1.0 +226.0 3.0 +227.0 3.0 +228.0 11.0 +229.0 16.0 +230.0 77.0 +231.0 40.0 +232.0 29.0 +233.0 21.0 +234.0 9.0 +235.0 3.0 +236.0 1.0 +237.0 1.0 +238.0 1.0 +239.0 1.0 +240.0 2.0 +241.0 3.0 +242.0 5.0 +243.0 4.0 +244.0 16.0 +245.0 10.0 +246.0 14.0 +247.0 10.0 +248.0 5.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +253.0 0.0 +254.0 1.0 +255.0 3.0 +256.0 7.0 +257.0 5.0 +258.0 16.0 +259.0 8.0 +260.0 26.0 +261.0 9.0 +262.0 7.0 +263.0 3.0 +264.0 1.0 +265.0 0.0 +266.0 0.0 +267.0 0.0 +268.0 0.0 +269.0 0.0 +270.0 3.0 +271.0 6.0 +272.0 10.0 +273.0 20.0 +274.0 14.0 +275.0 6.0 +276.0 5.0 +277.0 5.0 +278.0 2.0 +279.0 1.0 +280.0 0.0 +281.0 0.0 +282.0 0.0 +283.0 0.0 +284.0 1.0 +285.0 1.0 +286.0 7.0 +287.0 7.0 +288.0 85.0 +289.0 42.0 +290.0 1000.0 +291.0 279.0 +292.0 105.0 +293.0 21.0 +294.0 5.0 +295.0 2.0 +296.0 2.0 +297.0 2.0 +298.0 1.0 +299.0 1.0 +300.0 2.0 +301.0 4.0 +302.0 34.0 +303.0 859.0 +304.0 259.0 +305.0 96.0 +306.0 22.0 +307.0 5.0 +308.0 2.0 +309.0 1.0 +310.0 2.0 +311.0 1.0 +312.0 1.0 +313.0 0.0 +314.0 1.0 +315.0 0.0 +316.0 1.0 +317.0 2.0 +318.0 10.0 +319.0 5.0 +320.0 2.0 +321.0 1.0 +322.0 1.0 +323.0 1.0 +324.0 1.0 +325.0 2.0 +326.0 2.0 +327.0 1.0 +328.0 1.0 +329.0 1.0 +330.0 6.0 +331.0 5.0 +332.0 3.0 +333.0 1.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 1.0 +338.0 1.0 +339.0 2.0 +340.0 2.0 +341.0 1.0 +342.0 1.0 +343.0 1.0 +344.0 2.0 +345.0 1.0 +346.0 1.0 +347.0 30.0 +348.0 9.0 +349.0 3.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 1.0 +356.0 1.0 +357.0 0.0 +358.0 0.0 +359.0 0.0 +361.0 4.0 +362.0 109.0 +363.0 39.0 +364.0 14.0 +365.0 2.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +369.0 1.0 +370.0 1.0 +371.0 1.0 +372.0 1.0 +373.0 0.0 +374.0 0.0 +375.0 0.0 +380.0 0.0 +381.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +386.0 1.0 +387.0 1.0 +388.0 1.0 +389.0 1.0 +390.0 0.0 +391.0 0.0 +393.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 0.0 +406.0 0.0 +407.0 0.0 +408.0 0.0 +413.0 0.0 +416.0 0.0 +417.0 0.0 +418.0 0.0 +419.0 0.0 +420.0 0.0 +421.0 0.0 +422.0 0.0 +423.0 0.0 +425.0 0.0 +426.0 0.0 +430.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 0.0 +434.0 1.0 +435.0 0.0 +436.0 0.0 +437.0 0.0 +438.0 0.0 +439.0 0.0 +440.0 0.0 +441.0 0.0 +442.0 0.0 +443.0 0.0 +445.0 0.0 +446.0 0.0 +447.0 0.0 +449.0 0.0 +450.0 0.0 +451.0 0.0 +452.0 0.0 +453.0 0.0 +454.0 0.0 +455.0 0.0 +456.0 0.0 +457.0 0.0 +458.0 0.0 +459.0 0.0 +460.0 0.0 +461.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 0.0 +465.0 0.0 +468.0 0.0 +469.0 0.0 +470.0 0.0 +472.0 0.0 +473.0 0.0 +475.0 0.0 +476.0 0.0 +478.0 0.0 +480.0 0.0 +483.0 0.0 +484.0 0.0 +485.0 0.0 +487.0 0.0 +488.0 0.0 +489.0 0.0 +490.0 0.0 +491.0 0.0 +493.0 0.0 +494.0 0.0 +496.0 0.0 +499.0 0.0 +500.0 0.0 +502.0 0.0 +503.0 0.0 +504.0 0.0 +506.0 0.0 +508.0 0.0 +509.0 0.0 +510.0 0.0 +511.0 0.0 +512.0 0.0 +513.0 0.0 +514.0 0.0 +515.0 0.0 +517.0 0.0 +518.0 0.0 +519.0 0.0 +520.0 0.0 +521.0 0.0 +522.0 0.0 +523.0 0.0 +524.0 0.0 +525.0 0.0 +526.0 0.0 +528.0 0.0 +530.0 0.0 +532.0 0.0 +534.0 0.0 +535.0 0.0 +537.0 0.0 +538.0 0.0 +540.0 0.0 +541.0 0.0 +543.0 0.0 +544.0 0.0 +545.0 0.0 +547.0 0.0 +548.0 0.0 +549.0 0.0 +550.0 0.0 +552.0 0.0 +553.0 0.0 +554.0 0.0 +555.0 0.0 +557.0 0.0 +559.0 0.0 +560.0 0.0 +562.0 0.0 +563.0 0.0 +564.0 0.0 +565.0 0.0 +568.0 0.0 +569.0 0.0 +571.0 0.0 +572.0 0.0 +573.0 0.0 +574.0 0.0 +575.0 0.0 +576.0 0.0 +577.0 0.0 +578.0 0.0 +580.0 0.0 +582.0 0.0 +583.0 0.0 +584.0 0.0 +585.0 0.0 +586.0 0.0 +587.0 0.0 +590.0 0.0 +591.0 0.0 +593.0 0.0 +595.0 0.0 +596.0 0.0 +597.0 0.0 +598.0 0.0 +599.0 0.0 +600.0 0.0 + +RETENTIONINDEX: 2504.62 +INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +INCHIKEY: QZAYGJVTTNCVMB-UHFFFAOYSA-N +FORMULA: C19H36N2OSi3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000717_A252001-101-xxx_NA_2504,62_PRED_VAR5_ALK_Tryptamine, 5-hydroxy- (3TMS) +NUM PEAKS: 50 +86.0 194.0 +87.0 20.0 +88.0 9.0 +100.0 91.0 +101.0 15.0 +102.0 25.0 +103.0 6.0 +115.0 13.0 +116.0 11.0 +117.0 17.0 +128.0 15.0 +129.0 21.0 +130.0 33.0 +131.0 16.0 +132.0 5.0 +142.0 7.0 +143.0 7.0 +144.0 13.0 +146.0 29.0 +158.0 9.0 +160.0 8.0 +170.0 5.0 +172.0 14.0 +174.0 1000.0 +175.0 177.0 +176.0 80.0 +177.0 9.0 +186.0 6.0 +188.0 25.0 +189.0 5.0 +202.0 15.0 +203.0 5.0 +204.0 18.0 +216.0 7.0 +218.0 51.0 +219.0 13.0 +220.0 4.0 +230.0 4.0 +231.0 3.0 +232.0 6.0 +260.0 3.0 +276.0 4.0 +289.0 17.0 +290.0 6.0 +303.0 10.0 +304.0 3.0 +377.0 27.0 +378.0 10.0 +379.0 5.0 +392.0 5.0 + +RETENTIONINDEX: 2582.01 +INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N +FORMULA: C22H44N4O5Si4 +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000275_A259004-101-xxx_NA_2582,01_TRUE_VAR5_ALK_Inosine (4TMS) +NUM PEAKS: 253 +70.0 32.0 +71.0 26.0 +72.0 125.0 +76.0 36.0 +77.0 41.0 +78.0 8.0 +79.0 15.0 +80.0 6.0 +81.0 28.0 +82.0 8.0 +83.0 19.0 +84.0 68.0 +85.0 59.0 +86.0 24.0 +87.0 30.0 +88.0 13.0 +89.0 73.0 +90.0 8.0 +91.0 7.0 +92.0 6.0 +93.0 9.0 +94.0 8.0 +95.0 15.0 +96.0 25.0 +97.0 45.0 +98.0 21.0 +99.0 58.0 +100.0 39.0 +101.0 120.0 +102.0 30.0 +103.0 751.0 +104.0 73.0 +105.0 39.0 +106.0 7.0 +107.0 7.0 +109.0 8.0 +110.0 45.0 +111.0 71.0 +112.0 19.0 +113.0 60.0 +114.0 15.0 +115.0 118.0 +116.0 70.0 +117.0 168.0 +118.0 22.0 +119.0 42.0 +120.0 8.0 +121.0 6.0 +122.0 5.0 +123.0 14.0 +124.0 16.0 +125.0 19.0 +126.0 16.0 +127.0 35.0 +128.0 12.0 +129.0 252.0 +130.0 39.0 +131.0 126.0 +132.0 27.0 +133.0 234.0 +134.0 41.0 +135.0 29.0 +136.0 8.0 +137.0 9.0 +138.0 46.0 +139.0 18.0 +140.0 18.0 +141.0 27.0 +142.0 38.0 +143.0 128.0 +144.0 26.0 +145.0 56.0 +146.0 24.0 +150.0 23.0 +151.0 12.0 +152.0 13.0 +153.0 28.0 +154.0 9.0 +155.0 14.0 +156.0 29.0 +157.0 53.0 +158.0 22.0 +159.0 15.0 +160.0 6.0 +161.0 8.0 +162.0 14.0 +163.0 25.0 +164.0 12.0 +165.0 19.0 +166.0 64.0 +167.0 19.0 +168.0 12.0 +169.0 145.0 +170.0 26.0 +171.0 30.0 +172.0 12.0 +173.0 11.0 +174.0 6.0 +175.0 11.0 +176.0 6.0 +177.0 29.0 +178.0 11.0 +179.0 13.0 +180.0 15.0 +181.0 13.0 +182.0 7.0 +183.0 8.0 +184.0 4.0 +185.0 5.0 +186.0 23.0 +187.0 9.0 +189.0 71.0 +190.0 15.0 +191.0 39.0 +192.0 27.0 +193.0 455.0 +194.0 70.0 +195.0 22.0 +196.0 5.0 +197.0 4.0 +199.0 3.0 +201.0 7.0 +203.0 10.0 +204.0 21.0 +205.0 25.0 +206.0 25.0 +207.0 112.0 +208.0 51.0 +209.0 185.0 +210.0 32.0 +211.0 10.0 +212.0 4.0 +213.0 3.0 +214.0 5.0 +215.0 38.0 +216.0 13.0 +217.0 1000.0 +218.0 208.0 +219.0 109.0 +220.0 17.0 +221.0 25.0 +222.0 10.0 +223.0 6.0 +224.0 5.0 +229.0 22.0 +230.0 759.0 +231.0 189.0 +232.0 79.0 +233.0 21.0 +234.0 8.0 +235.0 15.0 +236.0 7.0 +237.0 307.0 +238.0 57.0 +239.0 17.0 +240.0 5.0 +242.0 4.0 +243.0 233.0 +244.0 60.0 +245.0 552.0 +246.0 120.0 +247.0 57.0 +248.0 15.0 +249.0 9.0 +250.0 5.0 +251.0 6.0 +252.0 4.0 +257.0 24.0 +258.0 62.0 +259.0 330.0 +260.0 77.0 +261.0 33.0 +262.0 6.0 +263.0 6.0 +265.0 67.0 +266.0 20.0 +267.0 18.0 +268.0 5.0 +269.0 3.0 +274.0 3.0 +275.0 4.0 +276.0 4.0 +277.0 4.0 +278.0 5.0 +279.0 24.0 +280.0 116.0 +281.0 405.0 +282.0 104.0 +283.0 40.0 +284.0 7.0 +291.0 10.0 +292.0 4.0 +293.0 6.0 +294.0 5.0 +295.0 6.0 +299.0 3.0 +304.0 5.0 +305.0 4.0 +307.0 89.0 +308.0 26.0 +309.0 34.0 +310.0 11.0 +311.0 5.0 +318.0 5.0 +319.0 5.0 +320.0 13.0 +321.0 9.0 +322.0 11.0 +323.0 70.0 +324.0 20.0 +325.0 8.0 +327.0 3.0 +333.0 9.0 +334.0 5.0 +335.0 31.0 +336.0 9.0 +337.0 6.0 +338.0 13.0 +339.0 17.0 +340.0 5.0 +347.0 10.0 +348.0 69.0 +349.0 24.0 +350.0 11.0 +351.0 4.0 +353.0 3.0 +361.0 4.0 +363.0 17.0 +364.0 5.0 +365.0 3.0 +376.0 7.0 +377.0 9.0 +378.0 4.0 +379.0 4.0 +395.0 30.0 +396.0 11.0 +397.0 8.0 +425.0 4.0 +451.0 5.0 +452.0 4.0 +453.0 18.0 +454.0 7.0 +455.0 4.0 +466.0 10.0 +467.0 6.0 +468.0 4.0 +469.0 4.0 +540.0 11.0 +541.0 65.0 +542.0 38.0 +543.0 19.0 +544.0 7.0 +556.0 3.0 + +RETENTIONINDEX: 2622.87 +INCHI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 +INCHIKEY: CZMRCDWAGMRECN-UHFFFAOYSA-N +FORMULA: C36H86O11Si8 +COMMENT: consensus spectrum of 29 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000044_A264001-101-xxx_NA_2622,87_TRUE_VAR5_ALK_Sucrose (8TMS) +NUM PEAKS: 166 +70.0 8.0 +71.0 11.0 +72.0 57.0 +76.0 18.0 +77.0 26.0 +81.0 69.0 +82.0 10.0 +83.0 24.0 +85.0 21.0 +87.0 22.0 +88.0 13.0 +89.0 50.0 +97.0 12.0 +99.0 23.0 +101.0 57.0 +102.0 33.0 +103.0 709.0 +104.0 70.0 +105.0 33.0 +109.0 40.0 +111.0 18.0 +113.0 34.0 +114.0 8.0 +115.0 24.0 +116.0 26.0 +117.0 164.0 +118.0 18.0 +119.0 21.0 +125.0 7.0 +127.0 21.0 +129.0 524.0 +130.0 69.0 +131.0 107.0 +132.0 17.0 +133.0 163.0 +134.0 24.0 +135.0 18.0 +139.0 16.0 +140.0 5.0 +141.0 25.0 +142.0 24.0 +143.0 92.0 +144.0 13.0 +145.0 25.0 +150.0 14.0 +151.0 13.0 +153.0 19.0 +154.0 6.0 +155.0 78.0 +156.0 15.0 +157.0 99.0 +158.0 14.0 +159.0 16.0 +161.0 10.0 +163.0 19.0 +164.0 3.0 +167.0 7.0 +169.0 509.0 +170.0 74.0 +171.0 42.0 +172.0 6.0 +173.0 19.0 +174.0 5.0 +175.0 17.0 +177.0 19.0 +181.0 10.0 +182.0 4.0 +183.0 33.0 +184.0 5.0 +185.0 10.0 +187.0 7.0 +189.0 110.0 +190.0 26.0 +191.0 175.0 +192.0 32.0 +193.0 17.0 +199.0 16.0 +201.0 11.0 +202.0 6.0 +203.0 41.0 +204.0 93.0 +205.0 78.0 +206.0 20.0 +207.0 20.0 +208.0 4.0 +215.0 35.0 +216.0 12.0 +217.0 841.0 +218.0 213.0 +219.0 98.0 +220.0 17.0 +221.0 42.0 +222.0 10.0 +223.0 6.0 +227.0 13.0 +228.0 4.0 +229.0 56.0 +230.0 66.0 +231.0 49.0 +232.0 16.0 +233.0 18.0 +234.0 6.0 +239.0 4.0 +241.0 16.0 +242.0 6.0 +243.0 211.0 +244.0 52.0 +245.0 58.0 +246.0 15.0 +247.0 18.0 +248.0 4.0 +255.0 9.0 +257.0 61.0 +258.0 14.0 +259.0 26.0 +260.0 6.0 +263.0 4.0 +265.0 5.0 +271.0 274.0 +272.0 65.0 +273.0 38.0 +274.0 8.0 +275.0 4.0 +277.0 5.0 +289.0 5.0 +291.0 25.0 +292.0 8.0 +293.0 11.0 +294.0 4.0 +303.0 7.0 +304.0 5.0 +305.0 26.0 +306.0 11.0 +307.0 7.0 +317.0 10.0 +318.0 6.0 +319.0 100.0 +320.0 39.0 +321.0 17.0 +322.0 5.0 +331.0 48.0 +332.0 20.0 +333.0 12.0 +334.0 4.0 +345.0 14.0 +346.0 6.0 +347.0 11.0 +348.0 4.0 +349.0 3.0 +360.0 41.0 +361.0 1000.0 +362.0 420.0 +363.0 219.0 +364.0 51.0 +365.0 15.0 +435.0 7.0 +436.0 14.0 +437.0 205.0 +438.0 87.0 +439.0 46.0 +440.0 13.0 +441.0 5.0 +450.0 14.0 +451.0 86.0 +452.0 39.0 +453.0 19.0 + +RETENTIONINDEX: 2679.37 +INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 +INCHIKEY: VOXZDWNPVJITMN-SFFUCWETSA-N +FORMULA: C24H40O2Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001093_A267009-101-xxx_NA_2679,37_TRUE_VAR5_ALK_Estradiol, 17alpha- (2TMS) +NUM PEAKS: 328 +70.0 28.0 +71.0 34.0 +72.0 76.0 +76.0 151.0 +77.0 283.0 +78.0 54.0 +79.0 284.0 +80.0 36.0 +81.0 231.0 +82.0 41.0 +83.0 38.0 +84.0 8.0 +85.0 94.0 +86.0 25.0 +87.0 52.0 +88.0 19.0 +89.0 73.0 +90.0 17.0 +91.0 304.0 +92.0 45.0 +93.0 203.0 +94.0 57.0 +95.0 126.0 +96.0 13.0 +97.0 16.0 +98.0 9.0 +99.0 50.0 +100.0 18.0 +101.0 168.0 +102.0 53.0 +103.0 113.0 +104.0 27.0 +105.0 170.0 +106.0 27.0 +107.0 165.0 +108.0 38.0 +109.0 44.0 +110.0 7.0 +111.0 15.0 +112.0 5.0 +113.0 27.0 +114.0 29.0 +115.0 543.0 +116.0 96.0 +117.0 92.0 +118.0 17.0 +119.0 60.0 +120.0 24.0 +121.0 43.0 +122.0 6.0 +123.0 9.0 +124.0 2.0 +125.0 7.0 +126.0 23.0 +127.0 97.0 +128.0 202.0 +129.0 1000.0 +130.0 169.0 +131.0 98.0 +132.0 20.0 +133.0 77.0 +134.0 36.0 +135.0 84.0 +136.0 12.0 +137.0 15.0 +138.0 4.0 +139.0 32.0 +140.0 13.0 +141.0 133.0 +142.0 45.0 +143.0 52.0 +144.0 17.0 +145.0 77.0 +146.0 19.0 +150.0 18.0 +151.0 48.0 +152.0 62.0 +153.0 61.0 +154.0 29.0 +155.0 57.0 +156.0 16.0 +157.0 29.0 +158.0 10.0 +159.0 110.0 +160.0 22.0 +161.0 107.0 +162.0 26.0 +163.0 150.0 +164.0 42.0 +165.0 102.0 +166.0 31.0 +167.0 51.0 +168.0 18.0 +169.0 37.0 +170.0 12.0 +171.0 27.0 +172.0 9.0 +173.0 27.0 +174.0 9.0 +175.0 38.0 +176.0 22.0 +177.0 166.0 +178.0 59.0 +179.0 133.0 +180.0 63.0 +181.0 38.0 +182.0 18.0 +183.0 31.0 +184.0 12.0 +185.0 75.0 +186.0 20.0 +187.0 61.0 +188.0 24.0 +189.0 140.0 +190.0 42.0 +191.0 43.0 +192.0 38.0 +193.0 69.0 +194.0 21.0 +195.0 20.0 +196.0 9.0 +197.0 16.0 +198.0 9.0 +199.0 48.0 +200.0 31.0 +201.0 116.0 +202.0 39.0 +203.0 127.0 +204.0 51.0 +205.0 222.0 +206.0 57.0 +207.0 26.0 +208.0 8.0 +209.0 11.0 +210.0 6.0 +211.0 15.0 +212.0 9.0 +213.0 23.0 +214.0 19.0 +215.0 108.0 +216.0 56.0 +217.0 164.0 +218.0 264.0 +219.0 87.0 +220.0 25.0 +221.0 12.0 +222.0 5.0 +223.0 13.0 +224.0 7.0 +225.0 12.0 +226.0 7.0 +227.0 25.0 +228.0 12.0 +229.0 171.0 +230.0 181.0 +231.0 328.0 +232.0 386.0 +233.0 99.0 +234.0 28.0 +235.0 11.0 +236.0 8.0 +237.0 19.0 +238.0 9.0 +239.0 19.0 +240.0 10.0 +241.0 22.0 +242.0 33.0 +243.0 78.0 +244.0 202.0 +245.0 94.0 +246.0 29.0 +247.0 9.0 +248.0 3.0 +249.0 4.0 +250.0 4.0 +251.0 13.0 +252.0 9.0 +253.0 27.0 +254.0 18.0 +255.0 39.0 +256.0 39.0 +257.0 60.0 +258.0 43.0 +259.0 16.0 +260.0 6.0 +261.0 3.0 +262.0 2.0 +263.0 2.0 +264.0 3.0 +265.0 6.0 +266.0 4.0 +267.0 15.0 +268.0 14.0 +269.0 72.0 +270.0 50.0 +271.0 53.0 +272.0 34.0 +273.0 12.0 +274.0 5.0 +275.0 3.0 +276.0 2.0 +277.0 3.0 +278.0 3.0 +279.0 5.0 +280.0 3.0 +281.0 10.0 +282.0 12.0 +283.0 94.0 +284.0 154.0 +285.0 745.0 +286.0 247.0 +287.0 105.0 +288.0 25.0 +289.0 7.0 +290.0 3.0 +291.0 3.0 +292.0 2.0 +293.0 3.0 +294.0 3.0 +295.0 8.0 +296.0 7.0 +297.0 75.0 +298.0 120.0 +299.0 45.0 +300.0 32.0 +301.0 10.0 +302.0 4.0 +303.0 3.0 +304.0 2.0 +305.0 3.0 +306.0 2.0 +307.0 2.0 +309.0 12.0 +310.0 8.0 +311.0 35.0 +312.0 14.0 +313.0 6.0 +314.0 3.0 +316.0 1.0 +317.0 1.0 +318.0 2.0 +319.0 4.0 +320.0 3.0 +321.0 2.0 +322.0 1.0 +325.0 108.0 +326.0 176.0 +327.0 62.0 +328.0 18.0 +330.0 1.0 +331.0 1.0 +332.0 1.0 +333.0 1.0 +334.0 1.0 +335.0 1.0 +336.0 1.0 +338.0 1.0 +339.0 1.0 +340.0 1.0 +341.0 1.0 +342.0 2.0 +344.0 1.0 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of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000784_A269007-101-xxx_NA_2720,66_TRUE_VAR5_ALK_Estradiol, 17beta- (2TMS) +NUM PEAKS: 355 +70.0 7.0 +71.0 14.0 +72.0 24.0 +76.0 52.0 +77.0 106.0 +78.0 15.0 +79.0 127.0 +80.0 16.0 +81.0 125.0 +82.0 19.0 +83.0 17.0 +84.0 3.0 +85.0 45.0 +86.0 7.0 +87.0 20.0 +88.0 6.0 +89.0 29.0 +90.0 7.0 +91.0 122.0 +92.0 23.0 +93.0 108.0 +94.0 31.0 +95.0 83.0 +96.0 6.0 +97.0 8.0 +98.0 3.0 +99.0 27.0 +100.0 8.0 +101.0 78.0 +102.0 24.0 +103.0 55.0 +104.0 12.0 +105.0 97.0 +106.0 12.0 +107.0 102.0 +108.0 25.0 +109.0 56.0 +110.0 5.0 +111.0 7.0 +112.0 3.0 +113.0 17.0 +114.0 19.0 +115.0 308.0 +116.0 59.0 +117.0 61.0 +118.0 9.0 +119.0 44.0 +120.0 11.0 +121.0 37.0 +122.0 4.0 +123.0 7.0 +124.0 1.0 +125.0 4.0 +126.0 11.0 +127.0 55.0 +128.0 130.0 +129.0 987.0 +130.0 160.0 +131.0 77.0 +132.0 15.0 +133.0 65.0 +134.0 33.0 +135.0 70.0 +136.0 10.0 +137.0 9.0 +138.0 2.0 +139.0 20.0 +140.0 8.0 +141.0 112.0 +142.0 37.0 +143.0 52.0 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3.0 +316.0 2.0 +317.0 3.0 +318.0 2.0 +319.0 6.0 +320.0 4.0 +321.0 2.0 +322.0 1.0 +323.0 3.0 +324.0 6.0 +325.0 142.0 +326.0 302.0 +327.0 97.0 +328.0 27.0 +329.0 6.0 +330.0 2.0 +331.0 2.0 +332.0 2.0 +333.0 2.0 +334.0 1.0 +335.0 1.0 +336.0 1.0 +337.0 1.0 +338.0 1.0 +339.0 1.0 +340.0 1.0 +341.0 2.0 +342.0 5.0 +343.0 5.0 +344.0 3.0 +345.0 3.0 +346.0 2.0 +347.0 2.0 +348.0 2.0 +349.0 1.0 +350.0 1.0 +351.0 2.0 +352.0 1.0 +353.0 1.0 +354.0 1.0 +355.0 1.0 +356.0 1.0 +357.0 2.0 +358.0 3.0 +359.0 4.0 +360.0 4.0 +361.0 3.0 +362.0 3.0 +363.0 3.0 +364.0 3.0 +365.0 2.0 +366.0 3.0 +367.0 2.0 +368.0 3.0 +369.0 3.0 +370.0 3.0 +371.0 4.0 +372.0 4.0 +373.0 4.0 +374.0 5.0 +375.0 5.0 +376.0 4.0 +377.0 3.0 +378.0 3.0 +379.0 2.0 +380.0 3.0 +381.0 2.0 +382.0 2.0 +383.0 3.0 +384.0 3.0 +385.0 3.0 +386.0 3.0 +387.0 3.0 +388.0 5.0 +389.0 8.0 +390.0 4.0 +391.0 2.0 +392.0 1.0 +393.0 1.0 +394.0 1.0 +395.0 1.0 +396.0 1.0 +397.0 1.0 +398.0 0.0 +399.0 1.0 +400.0 3.0 +401.0 37.0 +402.0 60.0 +403.0 21.0 +404.0 7.0 +405.0 2.0 +409.0 0.0 +410.0 0.0 +412.0 0.0 +413.0 1.0 +414.0 5.0 +415.0 48.0 +416.0 553.0 +417.0 295.0 +418.0 106.0 +419.0 27.0 +420.0 5.0 +421.0 2.0 +422.0 1.0 +423.0 0.0 +424.0 0.0 +425.0 0.0 +426.0 0.0 +427.0 0.0 +428.0 0.0 +430.0 0.0 +439.0 0.0 +443.0 0.0 +445.0 0.0 +463.0 0.0 +480.0 0.0 + +RETENTIONINDEX: 2697.97 +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +FORMULA: C21H30O2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001095_A269012-101-xxx_NA_2697,97_TRUE_VAR5_ALK_Estrone (1TMS) +NUM PEAKS: 328 +70.0 63.0 +71.0 89.0 +72.0 51.0 +76.0 143.0 +77.0 497.0 +78.0 147.0 +79.0 423.0 +80.0 80.0 +81.0 261.0 +82.0 115.0 +83.0 90.0 +84.0 72.0 +85.0 101.0 +86.0 44.0 +87.0 46.0 +88.0 29.0 +89.0 152.0 +90.0 32.0 +91.0 460.0 +92.0 103.0 +93.0 224.0 +94.0 145.0 +95.0 191.0 +96.0 50.0 +97.0 292.0 +98.0 34.0 +99.0 62.0 +100.0 67.0 +101.0 149.0 +102.0 112.0 +103.0 186.0 +104.0 44.0 +105.0 230.0 +106.0 58.0 +107.0 598.0 +108.0 103.0 +109.0 81.0 +110.0 20.0 +111.0 41.0 +112.0 12.0 +113.0 56.0 +114.0 128.0 +115.0 871.0 +116.0 161.0 +117.0 127.0 +118.0 26.0 +119.0 95.0 +120.0 75.0 +121.0 187.0 +122.0 41.0 +123.0 59.0 +124.0 16.0 +125.0 10.0 +126.0 82.0 +127.0 281.0 +128.0 606.0 +129.0 388.0 +130.0 73.0 +131.0 104.0 +132.0 23.0 +133.0 116.0 +134.0 78.0 +135.0 133.0 +136.0 19.0 +137.0 22.0 +138.0 9.0 +139.0 74.0 +140.0 31.0 +141.0 299.0 +142.0 98.0 +143.0 104.0 +144.0 37.0 +145.0 172.0 +146.0 34.0 +150.0 63.0 +151.0 100.0 +152.0 143.0 +153.0 135.0 +154.0 56.0 +155.0 140.0 +156.0 40.0 +157.0 77.0 +158.0 28.0 +159.0 82.0 +160.0 18.0 +161.0 176.0 +162.0 38.0 +163.0 243.0 +164.0 61.0 +165.0 190.0 +166.0 55.0 +167.0 85.0 +168.0 33.0 +169.0 59.0 +170.0 26.0 +171.0 64.0 +172.0 18.0 +173.0 51.0 +174.0 13.0 +175.0 60.0 +176.0 28.0 +177.0 257.0 +178.0 89.0 +179.0 153.0 +180.0 76.0 +181.0 61.0 +182.0 22.0 +183.0 54.0 +184.0 25.0 +185.0 154.0 +186.0 37.0 +187.0 106.0 +188.0 40.0 +189.0 165.0 +190.0 41.0 +191.0 56.0 +192.0 263.0 +193.0 94.0 +194.0 26.0 +195.0 36.0 +196.0 10.0 +197.0 25.0 +198.0 15.0 +199.0 76.0 +200.0 39.0 +201.0 206.0 +202.0 59.0 +203.0 255.0 +204.0 73.0 +205.0 167.0 +206.0 47.0 +207.0 23.0 +208.0 11.0 +209.0 13.0 +210.0 6.0 +211.0 24.0 +212.0 9.0 +213.0 41.0 +214.0 26.0 +215.0 104.0 +216.0 82.0 +217.0 332.0 +218.0 871.0 +219.0 270.0 +220.0 74.0 +221.0 17.0 +222.0 7.0 +223.0 13.0 +224.0 5.0 +225.0 20.0 +226.0 10.0 +227.0 38.0 +228.0 14.0 +229.0 154.0 +230.0 90.0 +231.0 222.0 +232.0 150.0 +233.0 44.0 +234.0 14.0 +235.0 12.0 +236.0 6.0 +237.0 10.0 +238.0 4.0 +239.0 17.0 +240.0 8.0 +241.0 48.0 +242.0 164.0 +243.0 95.0 +244.0 432.0 +245.0 182.0 +246.0 68.0 +247.0 15.0 +248.0 8.0 +249.0 8.0 +250.0 5.0 +251.0 15.0 +252.0 9.0 +253.0 14.0 +254.0 8.0 +255.0 26.0 +256.0 26.0 +257.0 1000.0 +258.0 310.0 +259.0 88.0 +260.0 20.0 +261.0 6.0 +262.0 4.0 +263.0 6.0 +264.0 4.0 +265.0 5.0 +266.0 3.0 +267.0 8.0 +268.0 5.0 +269.0 23.0 +270.0 16.0 +271.0 55.0 +272.0 27.0 +273.0 8.0 +274.0 4.0 +275.0 4.0 +276.0 4.0 +277.0 2.0 +278.0 3.0 +279.0 5.0 +280.0 3.0 +281.0 9.0 +282.0 6.0 +283.0 26.0 +284.0 20.0 +285.0 81.0 +286.0 56.0 +287.0 17.0 +288.0 7.0 +289.0 3.0 +290.0 4.0 +291.0 4.0 +292.0 4.0 +293.0 7.0 +294.0 3.0 +295.0 6.0 +297.0 8.0 +298.0 15.0 +299.0 16.0 +300.0 9.0 +301.0 3.0 +302.0 2.0 +303.0 2.0 +304.0 4.0 +305.0 3.0 +306.0 4.0 +307.0 4.0 +308.0 4.0 +309.0 15.0 +310.0 6.0 +311.0 5.0 +313.0 15.0 +314.0 61.0 +315.0 27.0 +316.0 9.0 +317.0 3.0 +318.0 4.0 +319.0 3.0 +320.0 2.0 +321.0 2.0 +322.0 3.0 +323.0 6.0 +324.0 7.0 +325.0 11.0 +326.0 9.0 +327.0 119.0 +328.0 37.0 +329.0 8.0 +330.0 2.0 +332.0 2.0 +333.0 1.0 +335.0 2.0 +336.0 2.0 +337.0 2.0 +339.0 4.0 +340.0 43.0 +341.0 79.0 +342.0 955.0 +343.0 314.0 +344.0 84.0 +345.0 14.0 +346.0 3.0 +349.0 3.0 +351.0 2.0 +352.0 3.0 +353.0 1.0 +357.0 1.0 +363.0 2.0 +364.0 1.0 +365.0 5.0 +366.0 3.0 +371.0 1.0 +372.0 9.0 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+72.0 493.0 +77.0 77.0 +79.0 19.0 +81.0 13.0 +84.0 26.0 +85.0 34.0 +86.0 97.0 +87.0 64.0 +89.0 131.0 +91.0 1.0 +93.0 64.0 +95.0 20.0 +97.0 59.0 +98.0 324.0 +99.0 147.0 +100.0 664.0 +101.0 260.0 +102.0 131.0 +103.0 924.0 +104.0 39.0 +105.0 70.0 +111.0 61.0 +113.0 144.0 +114.0 51.0 +115.0 146.0 +116.0 124.0 +117.0 310.0 +119.0 30.0 +124.0 9.0 +125.0 173.0 +126.0 47.0 +127.0 46.0 +129.0 171.0 +130.0 244.0 +131.0 94.0 +132.0 13.0 +133.0 116.0 +134.0 16.0 +135.0 17.0 +140.0 106.0 +141.0 76.0 +142.0 66.0 +143.0 223.0 +144.0 41.0 +146.0 36.0 +150.0 64.0 +152.0 33.0 +153.0 94.0 +154.0 20.0 +155.0 60.0 +156.0 67.0 +157.0 87.0 +158.0 9.0 +159.0 9.0 +166.0 73.0 +167.0 234.0 +168.0 361.0 +169.0 160.0 +171.0 70.0 +172.0 60.0 +174.0 7.0 +182.0 10.0 +189.0 120.0 +195.0 104.0 +197.0 97.0 +203.0 1.0 +204.0 11.0 +205.0 1.0 +215.0 39.0 +217.0 311.0 +218.0 50.0 +219.0 3.0 +222.0 1.0 +224.0 184.0 +225.0 86.0 +226.0 11.0 +229.0 4.0 +230.0 10.0 +231.0 13.0 +239.0 70.0 +240.0 449.0 +241.0 201.0 +242.0 44.0 +244.0 56.0 +245.0 193.0 +246.0 79.0 +247.0 11.0 +254.0 323.0 +255.0 81.0 +256.0 1000.0 +257.0 224.0 +258.0 140.0 +259.0 57.0 +260.0 3.0 +265.0 4.0 +267.0 39.0 +268.0 6.0 +272.0 1.0 +280.0 3.0 +281.0 1.0 +282.0 3.0 +284.0 176.0 +285.0 61.0 +295.0 34.0 +301.0 1.0 +302.0 1.0 +312.0 24.0 +313.0 74.0 +314.0 23.0 +318.0 4.0 +328.0 33.0 +331.0 1.0 +354.0 7.0 +355.0 1.0 +356.0 10.0 +357.0 19.0 +358.0 19.0 +367.0 1.0 +368.0 4.0 +370.0 81.0 +371.0 24.0 +372.0 1.0 +374.0 1.0 +375.0 9.0 +378.0 1.0 +379.0 1.0 +380.0 1.0 +385.0 319.0 +386.0 84.0 +387.0 20.0 +391.0 4.0 +392.0 1.0 +394.0 9.0 +396.0 4.0 +408.0 4.0 +411.0 3.0 +414.0 1.0 +417.0 1.0 +421.0 1.0 +429.0 1.0 +431.0 4.0 +433.0 1.0 +436.0 4.0 +443.0 1.0 +445.0 3.0 +452.0 1.0 +454.0 1.0 +456.0 1.0 +458.0 6.0 +460.0 3.0 +463.0 1.0 +474.0 3.0 +480.0 7.0 +486.0 1.0 +488.0 1.0 +493.0 3.0 +494.0 3.0 +497.0 7.0 +498.0 7.0 +501.0 6.0 +502.0 1.0 +503.0 1.0 +504.0 6.0 +522.0 1.0 +537.0 1.0 +539.0 1.0 +541.0 1.0 +544.0 3.0 +553.0 1.0 +558.0 1.0 +561.0 4.0 +569.0 1.0 +578.0 7.0 +580.0 3.0 +581.0 1.0 +583.0 1.0 +585.0 3.0 +586.0 7.0 +588.0 7.0 +589.0 23.0 +590.0 20.0 +591.0 1.0 +592.0 1.0 +594.0 1.0 +600.0 4.0 + +RETENTIONINDEX: 2697.58 +INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4?,6?,7?,8-/m1/s1 +INCHIKEY: UHDGCWIWMRVCDJ-PJYQUQDBSA-N +FORMULA: C21H45N3O5Si4 +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000277_A272005-101-xxx_NA_2697,58_TRUE_VAR5_ALK_Cytidine (4TMS) +NUM PEAKS: 294 +70.0 56.0 +71.0 45.0 +72.0 142.0 +76.0 38.0 +77.0 41.0 +78.0 9.0 +79.0 39.0 +80.0 20.0 +81.0 31.0 +82.0 14.0 +83.0 17.0 +84.0 35.0 +85.0 42.0 +86.0 40.0 +87.0 25.0 +88.0 13.0 +89.0 52.0 +90.0 6.0 +91.0 8.0 +92.0 4.0 +93.0 27.0 +94.0 15.0 +95.0 41.0 +96.0 14.0 +97.0 36.0 +98.0 144.0 +99.0 86.0 +100.0 295.0 +101.0 113.0 +102.0 43.0 +103.0 256.0 +104.0 37.0 +105.0 24.0 +106.0 4.0 +107.0 4.0 +108.0 4.0 +109.0 11.0 +110.0 13.0 +111.0 35.0 +112.0 27.0 +113.0 52.0 +114.0 26.0 +115.0 55.0 +116.0 52.0 +117.0 93.0 +118.0 15.0 +119.0 25.0 +120.0 7.0 +121.0 7.0 +122.0 37.0 +123.0 14.0 +124.0 23.0 +125.0 77.0 +126.0 23.0 +127.0 34.0 +128.0 13.0 +129.0 185.0 +130.0 47.0 +131.0 76.0 +132.0 34.0 +133.0 152.0 +134.0 24.0 +135.0 24.0 +136.0 9.0 +137.0 10.0 +138.0 12.0 +139.0 21.0 +140.0 48.0 +141.0 53.0 +142.0 34.0 +143.0 101.0 +144.0 21.0 +145.0 32.0 +146.0 17.0 +150.0 19.0 +151.0 25.0 +152.0 61.0 +153.0 40.0 +154.0 18.0 +155.0 18.0 +156.0 19.0 +157.0 34.0 +158.0 12.0 +159.0 9.0 +160.0 4.0 +161.0 3.0 +162.0 2.0 +163.0 8.0 +164.0 4.0 +165.0 7.0 +166.0 49.0 +167.0 141.0 +168.0 383.0 +169.0 189.0 +170.0 88.0 +171.0 34.0 +172.0 15.0 +173.0 8.0 +174.0 10.0 +175.0 10.0 +176.0 3.0 +177.0 11.0 +178.0 4.0 +179.0 9.0 +180.0 9.0 +181.0 14.0 +182.0 85.0 +183.0 28.0 +184.0 279.0 +185.0 46.0 +186.0 16.0 +187.0 6.0 +188.0 5.0 +189.0 22.0 +190.0 6.0 +191.0 32.0 +192.0 7.0 +193.0 12.0 +194.0 16.0 +195.0 193.0 +196.0 53.0 +197.0 20.0 +198.0 7.0 +199.0 6.0 +200.0 2.0 +201.0 6.0 +202.0 4.0 +203.0 12.0 +204.0 12.0 +205.0 6.0 +206.0 6.0 +207.0 21.0 +208.0 24.0 +209.0 11.0 +210.0 11.0 +211.0 11.0 +212.0 21.0 +213.0 7.0 +214.0 6.0 +215.0 49.0 +216.0 13.0 +217.0 579.0 +218.0 133.0 +219.0 73.0 +220.0 14.0 +221.0 7.0 +222.0 7.0 +223.0 1000.0 +224.0 178.0 +225.0 58.0 +226.0 19.0 +227.0 7.0 +228.0 5.0 +229.0 9.0 +230.0 48.0 +231.0 17.0 +232.0 7.0 +233.0 2.0 +234.0 3.0 +235.0 1.0 +236.0 2.0 +237.0 2.0 +238.0 12.0 +239.0 16.0 +240.0 193.0 +241.0 55.0 +242.0 28.0 +243.0 231.0 +244.0 48.0 +245.0 473.0 +246.0 101.0 +247.0 43.0 +248.0 9.0 +249.0 2.0 +250.0 4.0 +251.0 1.0 +252.0 5.0 +253.0 4.0 +254.0 62.0 +255.0 32.0 +256.0 200.0 +257.0 69.0 +258.0 109.0 +259.0 38.0 +260.0 14.0 +261.0 5.0 +262.0 6.0 +263.0 2.0 +264.0 1.0 +266.0 5.0 +267.0 4.0 +268.0 7.0 +269.0 4.0 +270.0 7.0 +271.0 2.0 +272.0 1.0 +273.0 0.0 +275.0 1.0 +276.0 1.0 +277.0 1.0 +278.0 3.0 +279.0 1.0 +280.0 5.0 +282.0 15.0 +283.0 9.0 +284.0 49.0 +285.0 39.0 +286.0 15.0 +287.0 6.0 +288.0 1.0 +289.0 1.0 +290.0 0.0 +291.0 1.0 +292.0 1.0 +293.0 1.0 +294.0 1.0 +295.0 3.0 +296.0 4.0 +297.0 3.0 +298.0 24.0 +299.0 7.0 +300.0 3.0 +301.0 1.0 +303.0 0.0 +304.0 3.0 +305.0 1.0 +306.0 1.0 +307.0 4.0 +308.0 3.0 +309.0 18.0 +310.0 11.0 +311.0 4.0 +312.0 12.0 +313.0 63.0 +314.0 47.0 +315.0 17.0 +316.0 5.0 +317.0 1.0 +318.0 3.0 +319.0 2.0 +320.0 1.0 +321.0 1.0 +322.0 3.0 +323.0 1.0 +324.0 5.0 +325.0 2.0 +326.0 3.0 +327.0 3.0 +328.0 1.0 +331.0 1.0 +332.0 0.0 +333.0 3.0 +334.0 1.0 +336.0 1.0 +338.0 7.0 +339.0 1.0 +341.0 6.0 +347.0 1.0 +348.0 47.0 +349.0 17.0 +350.0 7.0 +351.0 8.0 +352.0 3.0 +353.0 1.0 +354.0 3.0 +358.0 1.0 +367.0 3.0 +370.0 6.0 +371.0 2.0 +372.0 1.0 +374.0 3.0 +384.0 0.0 +386.0 2.0 +397.0 1.0 +398.0 2.0 +399.0 1.0 +400.0 4.0 +401.0 0.0 +413.0 0.0 +426.0 3.0 +427.0 2.0 +428.0 4.0 +441.0 3.0 +442.0 2.0 +443.0 0.0 +514.0 0.0 +515.0 4.0 +516.0 26.0 +517.0 15.0 +518.0 6.0 +519.0 2.0 +520.0 0.0 +531.0 1.0 +532.0 0.0 + +RETENTIONINDEX: 2679.76 +INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1 +INCHIKEY: OIRDTQYFTABQOQ-DEGSGYPDSA-N +FORMULA: C22H45N5O4Si4 +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000287_A273001-101-xxx_NA_2679,76_TRUE_VAR5_ALK_Adenosine, alpha- (4TMS) MP +NUM PEAKS: 207 +70.0 41.0 +71.0 34.0 +72.0 129.0 +76.0 36.0 +77.0 30.0 +81.0 29.0 +82.0 11.0 +83.0 27.0 +84.0 134.0 +85.0 109.0 +86.0 35.0 +87.0 31.0 +88.0 22.0 +89.0 76.0 +90.0 10.0 +91.0 8.0 +95.0 24.0 +96.0 17.0 +97.0 48.0 +98.0 26.0 +99.0 107.0 +100.0 46.0 +101.0 133.0 +102.0 32.0 +103.0 757.0 +104.0 78.0 +105.0 46.0 +106.0 10.0 +108.0 15.0 +109.0 28.0 +110.0 25.0 +111.0 110.0 +112.0 23.0 +113.0 59.0 +114.0 18.0 +115.0 189.0 +116.0 88.0 +117.0 178.0 +118.0 25.0 +119.0 48.0 +121.0 10.0 +123.0 25.0 +124.0 17.0 +125.0 21.0 +126.0 25.0 +127.0 41.0 +128.0 14.0 +129.0 262.0 +130.0 49.0 +131.0 119.0 +132.0 33.0 +133.0 225.0 +134.0 36.0 +135.0 46.0 +136.0 18.0 +137.0 29.0 +138.0 47.0 +139.0 16.0 +140.0 16.0 +141.0 38.0 +142.0 39.0 +143.0 135.0 +144.0 33.0 +145.0 71.0 +146.0 24.0 +150.0 30.0 +151.0 30.0 +152.0 18.0 +153.0 44.0 +154.0 10.0 +155.0 18.0 +156.0 14.0 +157.0 66.0 +158.0 20.0 +159.0 17.0 +161.0 14.0 +162.0 31.0 +163.0 18.0 +164.0 51.0 +165.0 177.0 +166.0 43.0 +167.0 17.0 +168.0 14.0 +169.0 234.0 +170.0 40.0 +171.0 37.0 +172.0 10.0 +173.0 13.0 +175.0 18.0 +176.0 46.0 +177.0 33.0 +178.0 19.0 +179.0 28.0 +180.0 43.0 +181.0 20.0 +182.0 10.0 +189.0 118.0 +190.0 41.0 +191.0 81.0 +192.0 670.0 +193.0 116.0 +194.0 35.0 +203.0 16.0 +204.0 57.0 +205.0 41.0 +206.0 203.0 +207.0 141.0 +208.0 272.0 +209.0 52.0 +210.0 14.0 +215.0 35.0 +216.0 27.0 +217.0 590.0 +218.0 148.0 +219.0 89.0 +220.0 45.0 +221.0 25.0 +222.0 12.0 +223.0 11.0 +229.0 20.0 +230.0 833.0 +231.0 204.0 +232.0 104.0 +233.0 27.0 +234.0 55.0 +235.0 24.0 +236.0 1000.0 +237.0 182.0 +238.0 52.0 +239.0 13.0 +243.0 316.0 +244.0 81.0 +245.0 710.0 +246.0 166.0 +247.0 79.0 +248.0 27.0 +249.0 19.0 +250.0 14.0 +257.0 23.0 +258.0 91.0 +259.0 156.0 +260.0 46.0 +261.0 21.0 +262.0 18.0 +263.0 17.0 +264.0 157.0 +265.0 51.0 +266.0 49.0 +267.0 11.0 +277.0 9.0 +278.0 69.0 +279.0 105.0 +280.0 172.0 +281.0 49.0 +282.0 17.0 +290.0 11.0 +291.0 9.0 +292.0 20.0 +293.0 21.0 +294.0 14.0 +305.0 13.0 +306.0 168.0 +307.0 49.0 +308.0 31.0 +309.0 11.0 +319.0 8.0 +320.0 35.0 +321.0 36.0 +322.0 507.0 +323.0 151.0 +324.0 55.0 +333.0 19.0 +334.0 293.0 +335.0 88.0 +336.0 43.0 +337.0 45.0 +338.0 18.0 +339.0 8.0 +346.0 9.0 +347.0 10.0 +348.0 55.0 +349.0 19.0 +350.0 11.0 +360.0 19.0 +362.0 50.0 +363.0 14.0 +375.0 23.0 +376.0 53.0 +377.0 18.0 +378.0 12.0 +394.0 22.0 +395.0 11.0 +436.0 15.0 +450.0 90.0 +451.0 65.0 +452.0 35.0 +453.0 15.0 +465.0 280.0 +466.0 133.0 +467.0 94.0 +540.0 116.0 +541.0 63.0 +542.0 31.0 +543.0 10.0 +555.0 44.0 +556.0 23.0 +557.0 12.0 + +RETENTIONINDEX: 2734.16 +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +FORMULA: C22H33NO2Si +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001095_A273013-101-xxx_NA_2734,16_TRUE_VAR5_ALK_Estrone (1MEOX) (1TMS) MP +NUM PEAKS: 311 +70.0 298.0 +71.0 65.0 +72.0 53.0 +76.0 115.0 +77.0 482.0 +78.0 124.0 +79.0 532.0 +80.0 161.0 +81.0 271.0 +82.0 342.0 +83.0 136.0 +84.0 1000.0 +85.0 99.0 +86.0 53.0 +87.0 88.0 +88.0 30.0 +89.0 190.0 +90.0 35.0 +91.0 408.0 +92.0 96.0 +93.0 236.0 +94.0 279.0 +95.0 198.0 +96.0 308.0 +97.0 47.0 +98.0 61.0 +99.0 45.0 +100.0 83.0 +101.0 98.0 +102.0 84.0 +103.0 156.0 +104.0 56.0 +105.0 219.0 +106.0 104.0 +107.0 420.0 +108.0 314.0 +109.0 106.0 +110.0 97.0 +111.0 29.0 +112.0 52.0 +113.0 47.0 +114.0 97.0 +115.0 762.0 +116.0 146.0 +117.0 114.0 +118.0 42.0 +119.0 98.0 +120.0 146.0 +121.0 93.0 +122.0 184.0 +123.0 37.0 +124.0 65.0 +125.0 38.0 +126.0 142.0 +127.0 265.0 +128.0 466.0 +129.0 344.0 +130.0 72.0 +131.0 103.0 +132.0 57.0 +133.0 130.0 +134.0 157.0 +135.0 126.0 +136.0 63.0 +137.0 37.0 +138.0 146.0 +139.0 84.0 +140.0 71.0 +141.0 281.0 +142.0 94.0 +143.0 83.0 +144.0 44.0 +145.0 153.0 +146.0 59.0 +150.0 31.0 +151.0 77.0 +152.0 133.0 +153.0 124.0 +154.0 60.0 +155.0 103.0 +156.0 30.0 +157.0 75.0 +158.0 35.0 +159.0 89.0 +160.0 40.0 +161.0 164.0 +162.0 49.0 +163.0 293.0 +164.0 62.0 +165.0 177.0 +166.0 62.0 +167.0 76.0 +168.0 29.0 +169.0 46.0 +170.0 40.0 +171.0 61.0 +172.0 21.0 +173.0 52.0 +174.0 18.0 +175.0 64.0 +176.0 35.0 +177.0 208.0 +178.0 91.0 +179.0 163.0 +180.0 68.0 +181.0 51.0 +182.0 23.0 +183.0 49.0 +184.0 22.0 +185.0 162.0 +186.0 40.0 +187.0 109.0 +188.0 42.0 +189.0 202.0 +190.0 58.0 +191.0 64.0 +192.0 42.0 +193.0 65.0 +194.0 25.0 +195.0 33.0 +196.0 16.0 +197.0 29.0 +198.0 16.0 +199.0 76.0 +200.0 43.0 +201.0 185.0 +202.0 59.0 +203.0 215.0 +204.0 60.0 +205.0 304.0 +206.0 72.0 +207.0 36.0 +208.0 14.0 +209.0 23.0 +210.0 19.0 +211.0 33.0 +212.0 12.0 +213.0 38.0 +214.0 30.0 +215.0 116.0 +216.0 57.0 +217.0 197.0 +218.0 347.0 +219.0 105.0 +220.0 32.0 +221.0 15.0 +222.0 9.0 +223.0 16.0 +224.0 10.0 +225.0 21.0 +226.0 9.0 +227.0 34.0 +228.0 17.0 +229.0 359.0 +230.0 113.0 +231.0 553.0 +232.0 175.0 +233.0 66.0 +234.0 18.0 +235.0 14.0 +236.0 9.0 +237.0 19.0 +238.0 13.0 +239.0 28.0 +240.0 14.0 +241.0 33.0 +242.0 35.0 +243.0 53.0 +244.0 76.0 +245.0 38.0 +246.0 14.0 +247.0 7.0 +248.0 21.0 +249.0 12.0 +250.0 12.0 +251.0 24.0 +252.0 15.0 +253.0 32.0 +254.0 23.0 +255.0 50.0 +256.0 30.0 +257.0 85.0 +258.0 31.0 +259.0 30.0 +260.0 8.0 +261.0 4.0 +262.0 3.0 +263.0 4.0 +264.0 4.0 +265.0 15.0 +266.0 15.0 +267.0 60.0 +268.0 42.0 +269.0 58.0 +270.0 43.0 +271.0 151.0 +272.0 47.0 +273.0 16.0 +274.0 5.0 +275.0 3.0 +276.0 3.0 +277.0 3.0 +278.0 4.0 +279.0 9.0 +280.0 9.0 +281.0 87.0 +282.0 66.0 +283.0 224.0 +284.0 142.0 +285.0 76.0 +286.0 30.0 +287.0 9.0 +288.0 3.0 +289.0 3.0 +290.0 2.0 +291.0 4.0 +292.0 4.0 +293.0 7.0 +294.0 13.0 +295.0 20.0 +296.0 25.0 +297.0 21.0 +298.0 36.0 +299.0 19.0 +300.0 7.0 +301.0 4.0 +302.0 2.0 +303.0 2.0 +304.0 2.0 +305.0 4.0 +306.0 4.0 +307.0 12.0 +308.0 12.0 +309.0 20.0 +310.0 28.0 +311.0 24.0 +312.0 140.0 +313.0 46.0 +314.0 16.0 +315.0 6.0 +316.0 3.0 +317.0 2.0 +318.0 2.0 +319.0 1.0 +320.0 1.0 +321.0 5.0 +322.0 9.0 +323.0 94.0 +324.0 65.0 +325.0 29.0 +326.0 18.0 +327.0 7.0 +328.0 3.0 +329.0 3.0 +330.0 2.0 +331.0 2.0 +332.0 2.0 +333.0 2.0 +334.0 2.0 +335.0 2.0 +336.0 2.0 +337.0 2.0 +338.0 15.0 +339.0 41.0 +340.0 650.0 +341.0 328.0 +342.0 121.0 +343.0 33.0 +344.0 8.0 +345.0 1.0 +346.0 1.0 +347.0 1.0 +348.0 1.0 +349.0 1.0 +350.0 1.0 +351.0 1.0 +352.0 2.0 +353.0 1.0 +354.0 2.0 +355.0 4.0 +356.0 69.0 +357.0 25.0 +358.0 7.0 +359.0 3.0 +360.0 3.0 +361.0 3.0 +362.0 3.0 +363.0 3.0 +364.0 2.0 +365.0 1.0 +366.0 0.0 +369.0 3.0 +370.0 23.0 +371.0 481.0 +372.0 179.0 +373.0 49.0 +374.0 10.0 +375.0 2.0 +376.0 0.0 +377.0 1.0 +378.0 1.0 +379.0 1.0 +380.0 1.0 +381.0 1.0 +382.0 0.0 +395.0 1.0 +396.0 0.0 +429.0 0.0 +465.0 0.0 +485.0 0.0 +525.0 0.0 + +RETENTIONINDEX: 2739.99 +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +FORMULA: C22H33NO2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001095_A273015-101-xxx_NA_2739,99_TRUE_VAR5_ALK_Estrone (1MEOX) (1TMS) BP +NUM PEAKS: 253 +70.0 172.0 +71.0 195.0 +72.0 38.0 +76.0 70.0 +77.0 188.0 +78.0 53.0 +79.0 216.0 +80.0 67.0 +81.0 175.0 +82.0 163.0 +83.0 231.0 +84.0 402.0 +85.0 111.0 +86.0 24.0 +87.0 1000.0 +88.0 97.0 +89.0 75.0 +90.0 14.0 +91.0 160.0 +92.0 40.0 +93.0 106.0 +94.0 110.0 +95.0 119.0 +96.0 157.0 +97.0 141.0 +98.0 66.0 +99.0 35.0 +100.0 37.0 +101.0 145.0 +102.0 50.0 +103.0 60.0 +104.0 21.0 +105.0 80.0 +106.0 40.0 +107.0 162.0 +108.0 124.0 +109.0 67.0 +110.0 42.0 +111.0 55.0 +112.0 19.0 +113.0 27.0 +114.0 38.0 +115.0 311.0 +116.0 72.0 +117.0 47.0 +118.0 17.0 +119.0 36.0 +120.0 55.0 +121.0 48.0 +122.0 79.0 +123.0 25.0 +124.0 24.0 +125.0 33.0 +126.0 43.0 +127.0 90.0 +128.0 168.0 +129.0 193.0 +130.0 50.0 +131.0 40.0 +132.0 20.0 +133.0 49.0 +134.0 57.0 +135.0 58.0 +136.0 25.0 +137.0 23.0 +138.0 27.0 +139.0 41.0 +140.0 23.0 +141.0 103.0 +142.0 33.0 +143.0 209.0 +144.0 36.0 +145.0 57.0 +146.0 20.0 +150.0 11.0 +151.0 32.0 +152.0 50.0 +153.0 54.0 +154.0 25.0 +155.0 41.0 +156.0 13.0 +157.0 50.0 +158.0 19.0 +159.0 34.0 +160.0 12.0 +161.0 57.0 +162.0 18.0 +163.0 105.0 +164.0 22.0 +165.0 66.0 +166.0 25.0 +167.0 30.0 +168.0 12.0 +169.0 18.0 +170.0 15.0 +171.0 41.0 +172.0 12.0 +173.0 20.0 +174.0 5.0 +175.0 23.0 +176.0 13.0 +177.0 73.0 +178.0 35.0 +179.0 58.0 +180.0 23.0 +181.0 20.0 +182.0 9.0 +183.0 18.0 +184.0 6.0 +185.0 86.0 +186.0 21.0 +187.0 41.0 +188.0 15.0 +189.0 73.0 +190.0 22.0 +191.0 26.0 +192.0 16.0 +193.0 33.0 +194.0 9.0 +195.0 13.0 +196.0 4.0 +197.0 8.0 +198.0 3.0 +199.0 64.0 +200.0 20.0 +201.0 68.0 +202.0 23.0 +203.0 78.0 +204.0 22.0 +205.0 109.0 +206.0 27.0 +207.0 26.0 +208.0 8.0 +209.0 10.0 +210.0 6.0 +211.0 11.0 +212.0 2.0 +213.0 23.0 +214.0 13.0 +215.0 42.0 +216.0 21.0 +217.0 66.0 +218.0 104.0 +219.0 35.0 +220.0 10.0 +221.0 5.0 +222.0 3.0 +223.0 5.0 +225.0 4.0 +227.0 27.0 +228.0 8.0 +229.0 117.0 +230.0 38.0 +231.0 191.0 +232.0 59.0 +233.0 22.0 +234.0 5.0 +235.0 4.0 +237.0 5.0 +238.0 3.0 +239.0 9.0 +240.0 3.0 +241.0 24.0 +242.0 15.0 +243.0 21.0 +244.0 30.0 +245.0 12.0 +246.0 4.0 +248.0 4.0 +249.0 4.0 +251.0 9.0 +252.0 3.0 +253.0 11.0 +254.0 7.0 +255.0 29.0 +256.0 11.0 +257.0 26.0 +258.0 9.0 +259.0 10.0 +260.0 1.0 +261.0 2.0 +265.0 4.0 +266.0 4.0 +267.0 26.0 +268.0 15.0 +269.0 26.0 +270.0 16.0 +271.0 52.0 +272.0 16.0 +273.0 3.0 +276.0 1.0 +280.0 2.0 +281.0 31.0 +282.0 23.0 +283.0 96.0 +284.0 55.0 +285.0 25.0 +286.0 10.0 +287.0 2.0 +288.0 1.0 +291.0 1.0 +293.0 1.0 +294.0 2.0 +295.0 3.0 +296.0 5.0 +297.0 13.0 +298.0 14.0 +299.0 7.0 +300.0 2.0 +301.0 2.0 +308.0 3.0 +309.0 6.0 +310.0 7.0 +311.0 9.0 +312.0 48.0 +313.0 16.0 +314.0 4.0 +316.0 1.0 +317.0 1.0 +319.0 0.0 +323.0 32.0 +324.0 22.0 +325.0 12.0 +326.0 10.0 +327.0 3.0 +332.0 0.0 +338.0 4.0 +339.0 29.0 +340.0 242.0 +341.0 125.0 +342.0 41.0 +343.0 9.0 +348.0 1.0 +351.0 2.0 +353.0 2.0 +356.0 25.0 +357.0 7.0 +367.0 0.0 +370.0 5.0 +371.0 142.0 +372.0 56.0 +373.0 15.0 +381.0 1.0 +382.0 27.0 +383.0 12.0 +392.0 0.0 +416.0 1.0 +440.0 0.0 +488.0 0.0 +535.0 0.0 +538.0 0.0 +542.0 0.0 +544.0 0.0 + +RETENTIONINDEX: 2726.3 +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 +INCHIKEY: HDTRYLNUVZCQOY-UHFFFAOYSA-N +FORMULA: C36H86O11Si8 +COMMENT: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000671_A274002-101-xxx_NA_2726,3_TRUE_VAR5_ALK_Trehalose, alpha,alpha'-, D- (8TMS) +NUM PEAKS: 139 +76.0 13.0 +81.0 49.0 +83.0 14.0 +85.0 17.0 +87.0 14.0 +89.0 34.0 +97.0 10.0 +99.0 15.0 +101.0 37.0 +103.0 460.0 +104.0 45.0 +105.0 22.0 +109.0 28.0 +111.0 14.0 +113.0 29.0 +114.0 7.0 +115.0 19.0 +116.0 29.0 +117.0 139.0 +118.0 17.0 +119.0 17.0 +127.0 15.0 +129.0 395.0 +130.0 48.0 +131.0 81.0 +132.0 14.0 +133.0 111.0 +134.0 17.0 +135.0 13.0 +139.0 12.0 +141.0 13.0 +142.0 14.0 +143.0 56.0 +144.0 10.0 +145.0 19.0 +150.0 11.0 +151.0 8.0 +153.0 15.0 +154.0 5.0 +155.0 68.0 +156.0 14.0 +157.0 59.0 +158.0 9.0 +159.0 12.0 +161.0 8.0 +163.0 14.0 +169.0 325.0 +170.0 53.0 +171.0 30.0 +172.0 4.0 +173.0 21.0 +174.0 5.0 +175.0 13.0 +177.0 14.0 +181.0 6.0 +183.0 16.0 +187.0 6.0 +189.0 92.0 +190.0 25.0 +191.0 804.0 +192.0 143.0 +193.0 67.0 +194.0 8.0 +199.0 12.0 +201.0 7.0 +202.0 6.0 +203.0 34.0 +204.0 262.0 +205.0 100.0 +206.0 34.0 +207.0 22.0 +208.0 4.0 +215.0 15.0 +217.0 476.0 +218.0 117.0 +219.0 54.0 +220.0 11.0 +221.0 35.0 +222.0 8.0 +223.0 5.0 +227.0 12.0 +229.0 42.0 +230.0 22.0 +231.0 34.0 +232.0 10.0 +233.0 22.0 +234.0 7.0 +241.0 17.0 +242.0 7.0 +243.0 167.0 +244.0 41.0 +245.0 40.0 +246.0 9.0 +247.0 11.0 +255.0 6.0 +257.0 17.0 +258.0 5.0 +259.0 15.0 +260.0 4.0 +263.0 13.0 +264.0 4.0 +265.0 10.0 +271.0 178.0 +272.0 43.0 +273.0 23.0 +274.0 4.0 +279.0 10.0 +287.0 4.0 +289.0 4.0 +290.0 11.0 +291.0 30.0 +292.0 10.0 +293.0 6.0 +304.0 4.0 +305.0 29.0 +306.0 12.0 +307.0 7.0 +317.0 11.0 +318.0 6.0 +319.0 61.0 +320.0 22.0 +321.0 11.0 +331.0 70.0 +332.0 29.0 +333.0 16.0 +334.0 5.0 +345.0 9.0 +346.0 4.0 +361.0 1000.0 +362.0 336.0 +363.0 161.0 +364.0 37.0 +365.0 9.0 +377.0 8.0 +378.0 3.0 +435.0 8.0 +436.0 4.0 +451.0 7.0 +463.0 4.0 + +RETENTIONINDEX: 2742.75 +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 +INCHIKEY: HDTRYLNUVZCQOY-UHFFFAOYSA-N +FORMULA: C36H86O11Si8 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000672_A274008-101-xxx_NA_2742,75_TRUE_VAR5_ALK_Trehalose, alpha,beta- (8TMS) +NUM PEAKS: 378 +85.0 25.0 +86.0 5.0 +87.0 29.0 +88.0 8.0 +89.0 52.0 +90.0 5.0 +91.0 5.0 +92.0 2.0 +93.0 3.0 +94.0 2.0 +95.0 6.0 +96.0 2.0 +97.0 14.0 +98.0 4.0 +99.0 28.0 +100.0 4.0 +101.0 71.0 +102.0 16.0 +103.0 502.0 +104.0 48.0 +105.0 22.0 +106.0 1.0 +107.0 1.0 +108.0 0.0 +109.0 30.0 +110.0 2.0 +111.0 23.0 +112.0 3.0 +113.0 31.0 +114.0 8.0 +115.0 29.0 +116.0 31.0 +117.0 148.0 +118.0 17.0 +119.0 19.0 +120.0 2.0 +121.0 2.0 +122.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 5.0 +126.0 1.0 +127.0 15.0 +128.0 6.0 +129.0 489.0 +130.0 60.0 +131.0 102.0 +132.0 19.0 +133.0 135.0 +134.0 20.0 +135.0 15.0 +136.0 2.0 +137.0 1.0 +138.0 1.0 +139.0 14.0 +140.0 4.0 +141.0 15.0 +142.0 15.0 +143.0 77.0 +144.0 11.0 +145.0 22.0 +146.0 5.0 +150.0 15.0 +151.0 8.0 +152.0 2.0 +153.0 19.0 +154.0 6.0 +155.0 84.0 +156.0 16.0 +157.0 80.0 +158.0 12.0 +159.0 15.0 +160.0 3.0 +161.0 9.0 +162.0 2.0 +163.0 18.0 +164.0 3.0 +165.0 2.0 +166.0 1.0 +167.0 7.0 +168.0 2.0 +169.0 424.0 +170.0 70.0 +171.0 36.0 +172.0 5.0 +173.0 30.0 +174.0 6.0 +175.0 16.0 +176.0 4.0 +177.0 15.0 +178.0 3.0 +179.0 2.0 +180.0 1.0 +181.0 7.0 +182.0 2.0 +183.0 20.0 +184.0 3.0 +185.0 6.0 +186.0 2.0 +187.0 6.0 +188.0 2.0 +189.0 105.0 +190.0 29.0 +191.0 1000.0 +192.0 175.0 +193.0 83.0 +194.0 10.0 +195.0 3.0 +196.0 1.0 +197.0 3.0 +198.0 1.0 +199.0 12.0 +200.0 2.0 +201.0 9.0 +202.0 5.0 +203.0 35.0 +204.0 415.0 +205.0 141.0 +206.0 48.0 +207.0 21.0 +208.0 4.0 +209.0 2.0 +210.0 1.0 +211.0 2.0 +212.0 1.0 +213.0 2.0 +214.0 1.0 +215.0 17.0 +216.0 7.0 +217.0 596.0 +218.0 149.0 +219.0 66.0 +220.0 12.0 +221.0 31.0 +222.0 7.0 +223.0 4.0 +224.0 1.0 +225.0 1.0 +226.0 1.0 +227.0 14.0 +228.0 5.0 +229.0 52.0 +230.0 27.0 +231.0 38.0 +232.0 11.0 +233.0 34.0 +234.0 10.0 +235.0 4.0 +236.0 2.0 +237.0 1.0 +238.0 1.0 +239.0 3.0 +240.0 1.0 +241.0 22.0 +242.0 9.0 +243.0 199.0 +244.0 54.0 +245.0 53.0 +246.0 12.0 +247.0 14.0 +248.0 3.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 1.0 +255.0 8.0 +256.0 3.0 +257.0 19.0 +258.0 5.0 +259.0 19.0 +260.0 5.0 +261.0 3.0 +262.0 2.0 +263.0 18.0 +264.0 4.0 +265.0 8.0 +266.0 2.0 +267.0 2.0 +268.0 1.0 +269.0 1.0 +270.0 2.0 +271.0 210.0 +272.0 53.0 +273.0 29.0 +274.0 5.0 +275.0 3.0 +276.0 1.0 +277.0 2.0 +278.0 3.0 +279.0 9.0 +280.0 3.0 +281.0 2.0 +282.0 1.0 +283.0 1.0 +284.0 0.0 +285.0 1.0 +286.0 1.0 +287.0 6.0 +288.0 2.0 +289.0 4.0 +290.0 6.0 +291.0 24.0 +292.0 8.0 +293.0 5.0 +294.0 2.0 +295.0 1.0 +296.0 0.0 +297.0 1.0 +298.0 1.0 +299.0 0.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 2.0 +304.0 4.0 +305.0 29.0 +306.0 12.0 +307.0 7.0 +308.0 2.0 +309.0 1.0 +310.0 1.0 +311.0 1.0 +312.0 1.0 +313.0 1.0 +314.0 1.0 +315.0 1.0 +316.0 1.0 +317.0 9.0 +318.0 6.0 +319.0 55.0 +320.0 23.0 +321.0 10.0 +322.0 3.0 +323.0 2.0 +324.0 1.0 +325.0 1.0 +326.0 1.0 +327.0 1.0 +328.0 0.0 +329.0 1.0 +330.0 2.0 +331.0 56.0 +332.0 37.0 +333.0 17.0 +334.0 6.0 +335.0 2.0 +336.0 1.0 +337.0 1.0 +338.0 0.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 0.0 +343.0 1.0 +344.0 1.0 +345.0 6.0 +346.0 4.0 +347.0 3.0 +348.0 1.0 +349.0 1.0 +350.0 1.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 0.0 +359.0 2.0 +360.0 21.0 +361.0 548.0 +362.0 196.0 +363.0 98.0 +364.0 23.0 +365.0 6.0 +366.0 2.0 +367.0 1.0 +368.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +372.0 0.0 +373.0 2.0 +374.0 1.0 +375.0 0.0 +376.0 0.0 +377.0 5.0 +378.0 3.0 +379.0 2.0 +380.0 1.0 +381.0 1.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 0.0 +386.0 0.0 +387.0 0.0 +388.0 0.0 +389.0 0.0 +390.0 0.0 +391.0 0.0 +392.0 0.0 +393.0 1.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 0.0 +402.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 1.0 +406.0 1.0 +407.0 1.0 +408.0 1.0 +409.0 0.0 +410.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 0.0 +417.0 0.0 +419.0 0.0 +420.0 0.0 +421.0 1.0 +422.0 0.0 +423.0 0.0 +424.0 0.0 +433.0 1.0 +434.0 1.0 +435.0 6.0 +436.0 3.0 +437.0 2.0 +438.0 1.0 +439.0 0.0 +440.0 0.0 +446.0 0.0 +449.0 0.0 +450.0 1.0 +451.0 5.0 +452.0 2.0 +453.0 1.0 +454.0 0.0 +460.0 0.0 +462.0 0.0 +463.0 3.0 +464.0 2.0 +465.0 1.0 +466.0 1.0 +467.0 0.0 +472.0 0.0 +475.0 0.0 +476.0 0.0 +477.0 0.0 +481.0 0.0 +487.0 0.0 +488.0 0.0 +492.0 0.0 +499.0 0.0 +512.0 0.0 +516.0 0.0 +525.0 1.0 +526.0 0.0 +527.0 0.0 +531.0 0.0 +539.0 1.0 +540.0 0.0 +553.0 0.0 +564.0 0.0 +565.0 1.0 +566.0 1.0 +567.0 1.0 +568.0 0.0 +572.0 0.0 + +RETENTIONINDEX: 2740.94 +INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +INCHIKEY: PFNFFQXMRSDOHW-UHFFFAOYSA-N +FORMULA: C28H74N4Si6 +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000230_A275001-101-xxx_NA_2740,94_TRUE_VAR5_ALK_Spermine (6TMS) +NUM PEAKS: 129 +70.0 20.0 +71.0 11.0 +72.0 36.0 +76.0 2.0 +77.0 4.0 +80.0 2.0 +81.0 3.0 +82.0 13.0 +83.0 12.0 +84.0 159.0 +85.0 23.0 +86.0 535.0 +87.0 62.0 +88.0 34.0 +89.0 3.0 +90.0 1.0 +94.0 3.0 +96.0 13.0 +97.0 5.0 +98.0 22.0 +99.0 12.0 +100.0 233.0 +101.0 45.0 +102.0 104.0 +103.0 13.0 +104.0 4.0 +110.0 13.0 +111.0 5.0 +112.0 25.0 +113.0 11.0 +114.0 64.0 +115.0 56.0 +116.0 1000.0 +117.0 125.0 +118.0 41.0 +119.0 3.0 +122.0 1.0 +124.0 2.0 +125.0 2.0 +126.0 11.0 +127.0 5.0 +128.0 64.0 +129.0 134.0 +130.0 150.0 +131.0 32.0 +132.0 13.0 +133.0 2.0 +138.0 1.0 +139.0 2.0 +140.0 23.0 +141.0 11.0 +142.0 210.0 +143.0 43.0 +144.0 827.0 +145.0 109.0 +146.0 71.0 +152.0 2.0 +153.0 2.0 +154.0 31.0 +155.0 11.0 +156.0 256.0 +157.0 49.0 +158.0 30.0 +159.0 6.0 +160.0 300.0 +161.0 51.0 +162.0 23.0 +163.0 3.0 +166.0 1.0 +168.0 13.0 +169.0 6.0 +170.0 81.0 +171.0 16.0 +172.0 172.0 +173.0 36.0 +174.0 517.0 +175.0 94.0 +176.0 41.0 +177.0 5.0 +180.0 1.0 +182.0 11.0 +183.0 14.0 +184.0 12.0 +185.0 7.0 +186.0 43.0 +187.0 11.0 +188.0 13.0 +189.0 3.0 +190.0 1.0 +197.0 1.0 +198.0 2.0 +199.0 3.0 +200.0 5.0 +201.0 84.0 +202.0 22.0 +203.0 8.0 +204.0 2.0 +211.0 1.0 +213.0 2.0 +215.0 4.0 +216.0 1.0 +229.0 3.0 +237.0 3.0 +241.0 2.0 +242.0 2.0 +243.0 4.0 +244.0 2.0 +245.0 2.0 +255.0 2.0 +257.0 3.0 +259.0 8.0 +260.0 2.0 +269.0 2.0 +270.0 1.0 +271.0 3.0 +273.0 2.0 +299.0 14.0 +300.0 4.0 +301.0 2.0 +303.0 11.0 +304.0 3.0 +305.0 1.0 +329.0 42.0 +330.0 14.0 +331.0 7.0 +332.0 2.0 +343.0 3.0 +345.0 7.0 +346.0 2.0 + +RETENTIONINDEX: 2756.83 +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1 +INCHIKEY: HDTRYLNUVZCQOY-NCFXGAEVSA-N +FORMULA: C36H86O11Si8 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001142_A275017-101-xxx_NA_2756,83_TRUE_VAR5_ALK_Trehalose, beta,beta'- (8TMS) +NUM PEAKS: 364 +70.0 4.0 +71.0 7.0 +72.0 28.0 +76.0 9.0 +77.0 5.0 +80.0 1.0 +81.0 43.0 +82.0 4.0 +83.0 11.0 +84.0 1.0 +85.0 14.0 +86.0 2.0 +87.0 11.0 +88.0 3.0 +89.0 26.0 +90.0 2.0 +91.0 2.0 +92.0 0.0 +93.0 1.0 +94.0 1.0 +95.0 2.0 +96.0 0.0 +97.0 8.0 +98.0 2.0 +99.0 13.0 +100.0 2.0 +101.0 39.0 +102.0 10.0 +103.0 459.0 +104.0 44.0 +105.0 21.0 +106.0 1.0 +107.0 1.0 +108.0 0.0 +109.0 26.0 +110.0 2.0 +111.0 11.0 +112.0 2.0 +113.0 29.0 +114.0 7.0 +115.0 18.0 +116.0 32.0 +117.0 125.0 +118.0 14.0 +119.0 17.0 +120.0 2.0 +121.0 1.0 +123.0 1.0 +124.0 1.0 +125.0 3.0 +126.0 2.0 +127.0 13.0 +128.0 6.0 +129.0 465.0 +130.0 57.0 +131.0 95.0 +132.0 19.0 +133.0 119.0 +134.0 18.0 +135.0 13.0 +136.0 2.0 +137.0 1.0 +138.0 1.0 +139.0 12.0 +140.0 3.0 +141.0 13.0 +142.0 12.0 +143.0 69.0 +144.0 10.0 +145.0 19.0 +146.0 4.0 +150.0 12.0 +151.0 8.0 +152.0 2.0 +153.0 16.0 +154.0 5.0 +155.0 72.0 +156.0 13.0 +157.0 77.0 +158.0 12.0 +159.0 14.0 +160.0 3.0 +161.0 9.0 +162.0 2.0 +163.0 17.0 +164.0 3.0 +165.0 2.0 +166.0 1.0 +167.0 4.0 +168.0 2.0 +169.0 346.0 +170.0 57.0 +171.0 30.0 +172.0 4.0 +173.0 23.0 +174.0 5.0 +175.0 13.0 +176.0 3.0 +177.0 12.0 +178.0 2.0 +179.0 2.0 +180.0 1.0 +181.0 6.0 +182.0 2.0 +183.0 16.0 +184.0 3.0 +185.0 5.0 +186.0 1.0 +187.0 5.0 +188.0 2.0 +189.0 91.0 +190.0 25.0 +191.0 1000.0 +192.0 185.0 +193.0 88.0 +194.0 11.0 +195.0 4.0 +196.0 1.0 +197.0 3.0 +198.0 1.0 +199.0 10.0 +200.0 2.0 +201.0 7.0 +202.0 5.0 +203.0 30.0 +204.0 429.0 +205.0 138.0 +206.0 49.0 +207.0 21.0 +208.0 5.0 +209.0 2.0 +210.0 1.0 +211.0 2.0 +212.0 1.0 +213.0 2.0 +214.0 1.0 +215.0 15.0 +216.0 6.0 +217.0 556.0 +218.0 148.0 +219.0 64.0 +220.0 13.0 +221.0 26.0 +222.0 6.0 +223.0 4.0 +224.0 1.0 +225.0 1.0 +226.0 0.0 +227.0 13.0 +228.0 4.0 +229.0 48.0 +230.0 25.0 +231.0 34.0 +232.0 10.0 +233.0 32.0 +234.0 10.0 +235.0 4.0 +236.0 1.0 +237.0 1.0 +238.0 1.0 +239.0 3.0 +240.0 1.0 +241.0 18.0 +242.0 8.0 +243.0 179.0 +244.0 49.0 +245.0 47.0 +246.0 11.0 +247.0 13.0 +248.0 3.0 +249.0 2.0 +250.0 1.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 1.0 +255.0 7.0 +256.0 3.0 +257.0 16.0 +258.0 5.0 +259.0 17.0 +260.0 5.0 +261.0 3.0 +262.0 1.0 +263.0 16.0 +264.0 4.0 +265.0 6.0 +266.0 2.0 +267.0 1.0 +268.0 0.0 +269.0 1.0 +270.0 2.0 +271.0 189.0 +272.0 47.0 +273.0 26.0 +274.0 5.0 +275.0 3.0 +276.0 1.0 +277.0 3.0 +278.0 2.0 +279.0 10.0 +280.0 3.0 +281.0 2.0 +282.0 0.0 +283.0 1.0 +284.0 0.0 +285.0 1.0 +286.0 0.0 +287.0 5.0 +288.0 2.0 +289.0 3.0 +290.0 7.0 +291.0 17.0 +292.0 6.0 +293.0 5.0 +294.0 2.0 +295.0 1.0 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0.0 +386.0 0.0 +387.0 0.0 +388.0 0.0 +389.0 0.0 +391.0 0.0 +392.0 0.0 +393.0 1.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +400.0 0.0 +401.0 0.0 +403.0 0.0 +404.0 0.0 +405.0 1.0 +406.0 0.0 +407.0 0.0 +408.0 0.0 +417.0 0.0 +418.0 0.0 +419.0 0.0 +420.0 0.0 +421.0 0.0 +422.0 0.0 +423.0 0.0 +433.0 0.0 +434.0 0.0 +435.0 5.0 +436.0 2.0 +437.0 1.0 +438.0 0.0 +439.0 0.0 +440.0 0.0 +449.0 0.0 +450.0 1.0 +451.0 2.0 +452.0 1.0 +453.0 1.0 +454.0 0.0 +463.0 1.0 +464.0 1.0 +465.0 0.0 +466.0 0.0 +475.0 0.0 +476.0 0.0 +477.0 0.0 +496.0 0.0 +524.0 0.0 +525.0 0.0 +526.0 0.0 +527.0 0.0 +539.0 0.0 +540.0 0.0 +541.0 0.0 +565.0 0.0 +566.0 0.0 +567.0 0.0 + +RETENTIONINDEX: 2776.8 +INCHI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N +FORMULA: C22H45N5O4Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001102_A277016-101-xxx_NA_2776,8_TRUE_VAR5_ALK_Guanosine, 2'-deoxy- (4TMS) +NUM PEAKS: 375 +70.0 36.0 +71.0 39.0 +72.0 90.0 +76.0 49.0 +77.0 49.0 +78.0 8.0 +79.0 21.0 +80.0 19.0 +81.0 308.0 +82.0 28.0 +83.0 14.0 +84.0 81.0 +85.0 53.0 +86.0 28.0 +87.0 34.0 +88.0 10.0 +89.0 40.0 +90.0 4.0 +91.0 5.0 +92.0 11.0 +93.0 5.0 +94.0 6.0 +95.0 10.0 +96.0 10.0 +97.0 13.0 +98.0 22.0 +99.0 144.0 +100.0 67.0 +101.0 140.0 +102.0 28.0 +103.0 1000.0 +104.0 92.0 +105.0 47.0 +106.0 8.0 +107.0 6.0 +108.0 4.0 +109.0 7.0 +110.0 17.0 +111.0 61.0 +112.0 15.0 +113.0 43.0 +114.0 10.0 +115.0 36.0 +116.0 24.0 +117.0 168.0 +118.0 25.0 +119.0 25.0 +120.0 6.0 +121.0 4.0 +122.0 6.0 +123.0 7.0 +124.0 14.0 +125.0 28.0 +126.0 10.0 +127.0 34.0 +128.0 11.0 +129.0 90.0 +130.0 29.0 +131.0 120.0 +132.0 41.0 +133.0 133.0 +134.0 29.0 +135.0 14.0 +136.0 13.0 +137.0 13.0 +138.0 25.0 +139.0 14.0 +140.0 10.0 +141.0 25.0 +142.0 18.0 +143.0 36.0 +144.0 12.0 +145.0 69.0 +146.0 49.0 +150.0 13.0 +151.0 8.0 +152.0 10.0 +153.0 7.0 +154.0 5.0 +156.0 22.0 +157.0 44.0 +158.0 55.0 +159.0 18.0 +160.0 10.0 +161.0 4.0 +162.0 5.0 +163.0 5.0 +164.0 12.0 +165.0 39.0 +166.0 117.0 +167.0 24.0 +168.0 17.0 +169.0 99.0 +171.0 114.0 +172.0 31.0 +173.0 28.0 +174.0 7.0 +175.0 5.0 +176.0 9.0 +177.0 6.0 +178.0 7.0 +179.0 6.0 +180.0 16.0 +181.0 9.0 +182.0 16.0 +183.0 7.0 +184.0 4.0 +185.0 4.0 +186.0 2.0 +187.0 6.0 +188.0 5.0 +189.0 45.0 +190.0 52.0 +191.0 37.0 +192.0 30.0 +193.0 9.0 +194.0 9.0 +195.0 5.0 +196.0 6.0 +197.0 6.0 +198.0 15.0 +199.0 4.0 +200.0 3.0 +201.0 1.0 +202.0 2.0 +203.0 2.0 +204.0 5.0 +205.0 12.0 +206.0 21.0 +207.0 26.0 +208.0 22.0 +209.0 8.0 +210.0 3.0 +211.0 4.0 +212.0 4.0 +213.0 1.0 +214.0 0.0 +215.0 3.0 +216.0 11.0 +217.0 25.0 +218.0 10.0 +219.0 12.0 +220.0 7.0 +221.0 21.0 +222.0 18.0 +223.0 15.0 +224.0 7.0 +225.0 4.0 +226.0 2.0 +227.0 1.0 +228.0 2.0 +229.0 1.0 +230.0 2.0 +231.0 4.0 +232.0 14.0 +233.0 4.0 +234.0 9.0 +235.0 4.0 +236.0 5.0 +237.0 6.0 +238.0 19.0 +239.0 12.0 +240.0 5.0 +241.0 2.0 +242.0 2.0 +243.0 2.0 +244.0 2.0 +245.0 6.0 +246.0 4.0 +247.0 3.0 +248.0 5.0 +249.0 2.0 +250.0 7.0 +251.0 16.0 +252.0 8.0 +253.0 4.0 +254.0 3.0 +255.0 1.0 +257.0 1.0 +259.0 1.0 +260.0 2.0 +262.0 4.0 +263.0 5.0 +264.0 71.0 +265.0 32.0 +266.0 15.0 +267.0 5.0 +268.0 3.0 +269.0 1.0 +270.0 1.0 +272.0 1.0 +273.0 1.0 +274.0 1.0 +275.0 1.0 +276.0 2.0 +277.0 3.0 +278.0 20.0 +279.0 40.0 +280.0 869.0 +281.0 280.0 +282.0 117.0 +283.0 24.0 +284.0 5.0 +285.0 3.0 +286.0 4.0 +287.0 5.0 +288.0 5.0 +289.0 6.0 +290.0 11.0 +291.0 7.0 +292.0 7.0 +293.0 5.0 +294.0 54.0 +295.0 507.0 +296.0 180.0 +297.0 75.0 +298.0 17.0 +299.0 4.0 +300.0 1.0 +301.0 2.0 +302.0 2.0 +303.0 1.0 +304.0 3.0 +305.0 5.0 +306.0 71.0 +307.0 23.0 +308.0 17.0 +309.0 6.0 +310.0 2.0 +311.0 1.0 +312.0 1.0 +313.0 1.0 +314.0 1.0 +315.0 1.0 +316.0 1.0 +317.0 1.0 +318.0 2.0 +319.0 1.0 +320.0 3.0 +321.0 10.0 +322.0 38.0 +323.0 17.0 +324.0 70.0 +325.0 30.0 +326.0 11.0 +327.0 2.0 +328.0 1.0 +329.0 0.0 +332.0 1.0 +333.0 1.0 +334.0 4.0 +335.0 1.0 +336.0 2.0 +337.0 3.0 +338.0 3.0 +339.0 0.0 +340.0 0.0 +344.0 0.0 +345.0 0.0 +346.0 1.0 +347.0 1.0 +348.0 1.0 +349.0 0.0 +350.0 2.0 +351.0 1.0 +352.0 9.0 +353.0 5.0 +354.0 3.0 +355.0 0.0 +358.0 0.0 +359.0 1.0 +360.0 1.0 +361.0 1.0 +362.0 1.0 +363.0 1.0 +364.0 1.0 +365.0 0.0 +366.0 1.0 +367.0 5.0 +368.0 5.0 +369.0 2.0 +370.0 1.0 +371.0 1.0 +372.0 0.0 +374.0 0.0 +375.0 0.0 +376.0 2.0 +378.0 1.0 +379.0 1.0 +380.0 1.0 +381.0 0.0 +382.0 1.0 +383.0 1.0 +384.0 0.0 +391.0 0.0 +392.0 1.0 +393.0 1.0 +394.0 7.0 +395.0 3.0 +396.0 1.0 +397.0 1.0 +398.0 0.0 +399.0 0.0 +401.0 0.0 +405.0 0.0 +406.0 1.0 +407.0 1.0 +408.0 1.0 +410.0 1.0 +413.0 1.0 +414.0 0.0 +415.0 0.0 +416.0 0.0 +419.0 0.0 +421.0 0.0 +422.0 1.0 +423.0 3.0 +424.0 2.0 +425.0 1.0 +427.0 0.0 +428.0 0.0 +429.0 0.0 +430.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 1.0 +434.0 1.0 +435.0 1.0 +436.0 1.0 +437.0 1.0 +438.0 1.0 +439.0 1.0 +440.0 0.0 +441.0 1.0 +442.0 0.0 +445.0 0.0 +446.0 0.0 +447.0 0.0 +450.0 5.0 +451.0 2.0 +452.0 4.0 +453.0 2.0 +454.0 1.0 +456.0 0.0 +458.0 0.0 +462.0 0.0 +463.0 0.0 +464.0 1.0 +465.0 1.0 +466.0 1.0 +467.0 1.0 +472.0 0.0 +475.0 0.0 +477.0 0.0 +480.0 0.0 +481.0 1.0 +517.0 0.0 +528.0 0.0 +537.0 0.0 +538.0 0.0 +539.0 4.0 +540.0 17.0 +541.0 12.0 +542.0 6.0 +543.0 2.0 +544.0 1.0 +546.0 0.0 +553.0 1.0 +554.0 6.0 +555.0 28.0 +556.0 18.0 +557.0 11.0 +558.0 5.0 +559.0 2.0 +560.0 1.0 + +RETENTIONINDEX: 2806.32 +INCHI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N +FORMULA: C25H53N5O4Si5 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001102_A277021-101-xxx_NA_2806,32_TRUE_VAR5_ALK_Guanosine, 2'-deoxy- (5TMS) +NUM PEAKS: 518 +70.0 60.0 +71.0 36.0 +72.0 142.0 +76.0 73.0 +77.0 114.0 +78.0 20.0 +79.0 22.0 +80.0 28.0 +81.0 529.0 +82.0 34.0 +83.0 24.0 +84.0 111.0 +85.0 68.0 +86.0 35.0 +87.0 43.0 +88.0 12.0 +89.0 44.0 +90.0 8.0 +91.0 8.0 +92.0 9.0 +93.0 10.0 +94.0 8.0 +95.0 18.0 +96.0 7.0 +97.0 12.0 +98.0 29.0 +99.0 106.0 +100.0 101.0 +101.0 209.0 +102.0 37.0 +103.0 997.0 +104.0 93.0 +105.0 56.0 +106.0 8.0 +107.0 5.0 +108.0 6.0 +109.0 11.0 +110.0 10.0 +111.0 90.0 +112.0 18.0 +113.0 79.0 +114.0 23.0 +115.0 61.0 +116.0 41.0 +117.0 230.0 +118.0 31.0 +119.0 29.0 +120.0 5.0 +121.0 4.0 +122.0 2.0 +123.0 5.0 +124.0 14.0 +125.0 37.0 +126.0 12.0 +127.0 63.0 +128.0 18.0 +129.0 119.0 +130.0 51.0 +131.0 171.0 +132.0 40.0 +133.0 165.0 +134.0 25.0 +135.0 15.0 +136.0 11.0 +137.0 14.0 +138.0 17.0 +139.0 13.0 +140.0 14.0 +141.0 98.0 +142.0 41.0 +143.0 60.0 +144.0 14.0 +145.0 55.0 +146.0 24.0 +150.0 11.0 +151.0 10.0 +152.0 10.0 +153.0 10.0 +154.0 9.0 +155.0 240.0 +156.0 52.0 +157.0 70.0 +158.0 50.0 +159.0 18.0 +160.0 6.0 +161.0 4.0 +162.0 4.0 +163.0 5.0 +164.0 14.0 +165.0 10.0 +166.0 28.0 +167.0 13.0 +168.0 12.0 +169.0 223.0 +170.0 212.0 +171.0 154.0 +172.0 98.0 +173.0 31.0 +174.0 12.0 +175.0 7.0 +176.0 5.0 +177.0 7.0 +178.0 4.0 +179.0 4.0 +180.0 9.0 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M000098_A278001-101-xxx_NA_2761,97_TRUE_VAR5_ALK_Guanosine (5TMS) +NUM PEAKS: 199 +70.0 47.0 +71.0 42.0 +72.0 153.0 +76.0 46.0 +77.0 50.0 +78.0 9.0 +79.0 30.0 +80.0 10.0 +81.0 26.0 +83.0 15.0 +84.0 75.0 +85.0 52.0 +86.0 32.0 +87.0 34.0 +88.0 16.0 +89.0 95.0 +90.0 10.0 +91.0 10.0 +95.0 14.0 +97.0 51.0 +98.0 27.0 +99.0 160.0 +100.0 86.0 +101.0 138.0 +102.0 38.0 +103.0 989.0 +104.0 95.0 +105.0 50.0 +110.0 18.0 +111.0 54.0 +112.0 17.0 +113.0 60.0 +114.0 16.0 +115.0 239.0 +116.0 68.0 +117.0 207.0 +118.0 26.0 +119.0 34.0 +123.0 10.0 +124.0 11.0 +125.0 19.0 +126.0 22.0 +127.0 32.0 +128.0 15.0 +129.0 268.0 +130.0 52.0 +131.0 196.0 +132.0 55.0 +133.0 226.0 +134.0 63.0 +135.0 23.0 +136.0 12.0 +138.0 20.0 +139.0 13.0 +140.0 16.0 +141.0 53.0 +142.0 35.0 +143.0 128.0 +144.0 32.0 +145.0 47.0 +146.0 86.0 +150.0 18.0 +151.0 13.0 +152.0 14.0 +153.0 35.0 +154.0 11.0 +155.0 20.0 +156.0 15.0 +157.0 95.0 +158.0 78.0 +159.0 23.0 +160.0 13.0 +161.0 8.0 +163.0 10.0 +164.0 11.0 +165.0 31.0 +166.0 98.0 +167.0 21.0 +168.0 18.0 +169.0 202.0 +170.0 35.0 +171.0 113.0 +172.0 27.0 +173.0 36.0 +174.0 13.0 +175.0 11.0 +176.0 12.0 +177.0 11.0 +180.0 25.0 +181.0 13.0 +182.0 16.0 +187.0 13.0 +189.0 80.0 +190.0 53.0 +191.0 55.0 +192.0 23.0 +193.0 14.0 +194.0 12.0 +198.0 15.0 +203.0 10.0 +204.0 17.0 +205.0 17.0 +206.0 25.0 +207.0 21.0 +208.0 48.0 +209.0 12.0 +210.0 14.0 +215.0 16.0 +217.0 323.0 +218.0 74.0 +219.0 42.0 +220.0 14.0 +221.0 15.0 +222.0 20.0 +223.0 14.0 +224.0 11.0 +229.0 19.0 +230.0 375.0 +231.0 107.0 +232.0 49.0 +233.0 11.0 +234.0 14.0 +236.0 11.0 +237.0 11.0 +238.0 29.0 +239.0 11.0 +240.0 8.0 +243.0 255.0 +244.0 65.0 +245.0 753.0 +246.0 160.0 +247.0 69.0 +248.0 16.0 +250.0 10.0 +251.0 23.0 +252.0 12.0 +257.0 13.0 +258.0 13.0 +259.0 124.0 +260.0 30.0 +261.0 12.0 +262.0 10.0 +264.0 145.0 +265.0 38.0 +266.0 21.0 +278.0 46.0 +279.0 43.0 +280.0 654.0 +281.0 188.0 +282.0 76.0 +283.0 18.0 +292.0 14.0 +293.0 13.0 +294.0 103.0 +295.0 152.0 +296.0 198.0 +297.0 57.0 +298.0 19.0 +306.0 13.0 +307.0 7.0 +308.0 35.0 +309.0 17.0 +310.0 8.0 +319.0 8.0 +320.0 17.0 +321.0 11.0 +322.0 14.0 +323.0 33.0 +324.0 1000.0 +325.0 270.0 +326.0 106.0 +327.0 18.0 +333.0 8.0 +336.0 10.0 +348.0 25.0 +349.0 10.0 +350.0 11.0 +352.0 74.0 +353.0 33.0 +354.0 16.0 +366.0 18.0 +367.0 34.0 +368.0 255.0 +369.0 91.0 +370.0 43.0 +371.0 10.0 +394.0 92.0 +395.0 40.0 +396.0 21.0 +408.0 9.0 +409.0 22.0 +410.0 141.0 +411.0 56.0 +412.0 22.0 +422.0 26.0 +423.0 13.0 +425.0 29.0 +426.0 12.0 +482.0 11.0 + +RETENTIONINDEX: 2768.06 +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 +INCHIKEY: GUBGYTABKSRVRQ-QRZGKKJRSA-N +FORMULA: C36H86O11Si8 +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000772_A278010-101-xxx_NA_2768,06_PRED_VAR5_ALK_Cellobiose, D- (8TMS) +NUM PEAKS: 245 +70.0 5.0 +71.0 4.0 +76.0 5.0 +77.0 5.0 +78.0 1.0 +79.0 2.0 +81.0 14.0 +82.0 4.0 +83.0 3.0 +84.0 2.0 +85.0 4.0 +86.0 2.0 +87.0 3.0 +88.0 3.0 +89.0 17.0 +90.0 3.0 +91.0 3.0 +95.0 2.0 +96.0 1.0 +97.0 4.0 +98.0 2.0 +99.0 4.0 +100.0 9.0 +101.0 16.0 +102.0 5.0 +103.0 188.0 +104.0 17.0 +105.0 11.0 +106.0 1.0 +109.0 4.0 +111.0 4.0 +113.0 9.0 +114.0 3.0 +115.0 7.0 +116.0 13.0 +117.0 80.0 +118.0 9.0 +119.0 8.0 +125.0 2.0 +126.0 2.0 +127.0 7.0 +129.0 170.0 +130.0 25.0 +131.0 37.0 +132.0 5.0 +133.0 51.0 +134.0 7.0 +135.0 6.0 +139.0 2.0 +141.0 5.0 +142.0 15.0 +143.0 31.0 +144.0 7.0 +145.0 18.0 +150.0 4.0 +151.0 3.0 +152.0 2.0 +153.0 4.0 +154.0 3.0 +155.0 19.0 +156.0 5.0 +157.0 28.0 +158.0 5.0 +159.0 6.0 +160.0 20.0 +161.0 7.0 +162.0 2.0 +163.0 9.0 +164.0 2.0 +165.0 1.0 +167.0 2.0 +169.0 61.0 +170.0 10.0 +171.0 9.0 +172.0 3.0 +173.0 9.0 +174.0 3.0 +175.0 7.0 +176.0 2.0 +177.0 7.0 +178.0 1.0 +179.0 2.0 +181.0 2.0 +183.0 6.0 +184.0 5.0 +185.0 3.0 +186.0 2.0 +187.0 3.0 +189.0 67.0 +190.0 17.0 +191.0 418.0 +192.0 74.0 +193.0 38.0 +194.0 5.0 +195.0 2.0 +196.0 2.0 +197.0 2.0 +199.0 4.0 +200.0 1.0 +201.0 5.0 +202.0 2.0 +204.0 1000.0 +205.0 308.0 +206.0 130.0 +207.0 30.0 +208.0 6.0 +209.0 3.0 +210.0 3.0 +211.0 2.0 +213.0 2.0 +215.0 9.0 +217.0 344.0 +218.0 103.0 +219.0 43.0 +220.0 9.0 +221.0 19.0 +222.0 4.0 +223.0 3.0 +225.0 1.0 +227.0 3.0 +228.0 2.0 +229.0 15.0 +230.0 23.0 +231.0 40.0 +232.0 11.0 +233.0 13.0 +234.0 3.0 +235.0 3.0 +237.0 1.0 +239.0 1.0 +241.0 5.0 +242.0 4.0 +243.0 96.0 +244.0 29.0 +245.0 23.0 +246.0 6.0 +247.0 13.0 +248.0 3.0 +249.0 2.0 +251.0 1.0 +255.0 3.0 +256.0 3.0 +257.0 10.0 +258.0 3.0 +259.0 12.0 +260.0 4.0 +261.0 3.0 +262.0 1.0 +263.0 3.0 +265.0 8.0 +266.0 2.0 +267.0 2.0 +268.0 2.0 +269.0 2.0 +270.0 3.0 +271.0 68.0 +272.0 20.0 +273.0 11.0 +274.0 3.0 +275.0 2.0 +276.0 1.0 +277.0 2.0 +278.0 2.0 +279.0 11.0 +280.0 3.0 +281.0 3.0 +282.0 1.0 +283.0 1.0 +285.0 2.0 +286.0 6.0 +287.0 5.0 +288.0 2.0 +289.0 2.0 +291.0 13.0 +292.0 4.0 +293.0 3.0 +300.0 4.0 +301.0 2.0 +303.0 2.0 +304.0 3.0 +305.0 40.0 +306.0 13.0 +307.0 8.0 +308.0 2.0 +313.0 1.0 +315.0 1.0 +317.0 8.0 +318.0 4.0 +319.0 31.0 +320.0 10.0 +321.0 5.0 +322.0 2.0 +331.0 22.0 +332.0 13.0 +333.0 9.0 +334.0 3.0 +335.0 3.0 +341.0 2.0 +343.0 2.0 +344.0 2.0 +345.0 9.0 +346.0 3.0 +347.0 4.0 +349.0 1.0 +355.0 1.0 +359.0 6.0 +360.0 3.0 +361.0 262.0 +362.0 83.0 +363.0 41.0 +364.0 9.0 +365.0 2.0 +373.0 1.0 +375.0 1.0 +376.0 2.0 +377.0 2.0 +378.0 2.0 +379.0 1.0 +390.0 2.0 +392.0 2.0 +393.0 2.0 +401.0 1.0 +404.0 1.0 +405.0 1.0 +415.0 2.0 +421.0 1.0 +422.0 2.0 +435.0 4.0 +436.0 4.0 +437.0 3.0 +449.0 1.0 +450.0 2.0 +451.0 9.0 +452.0 4.0 +453.0 2.0 +475.0 1.0 +494.0 7.0 +495.0 2.0 +521.0 4.0 +522.0 3.0 +539.0 5.0 +540.0 3.0 +541.0 2.0 +569.0 2.0 +578.0 1.0 + +RETENTIONINDEX: 2841.21 +INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1 +INCHIKEY: OIRDTQYFTABQOQ-CRKDRTNXSA-N +FORMULA: C22H45N5O4Si4 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000126_A284013-101-xxx_NA_2841,21_TRUE_VAR5_ALK_Adenosine, alpha- (4TMS) BP +NUM PEAKS: 169 +70.0 68.0 +71.0 44.0 +72.0 164.0 +76.0 57.0 +77.0 54.0 +78.0 3.0 +79.0 15.0 +81.0 29.0 +82.0 5.0 +83.0 20.0 +84.0 180.0 +85.0 154.0 +86.0 50.0 +87.0 38.0 +88.0 11.0 +89.0 109.0 +90.0 6.0 +92.0 8.0 +93.0 12.0 +95.0 14.0 +96.0 10.0 +97.0 48.0 +98.0 23.0 +99.0 136.0 +100.0 45.0 +101.0 214.0 +102.0 39.0 +103.0 1000.0 +104.0 91.0 +105.0 44.0 +106.0 4.0 +107.0 2.0 +108.0 10.0 +109.0 16.0 +110.0 13.0 +111.0 109.0 +112.0 13.0 +113.0 68.0 +114.0 11.0 +115.0 277.0 +116.0 130.0 +117.0 230.0 +118.0 25.0 +119.0 45.0 +121.0 5.0 +122.0 4.0 +123.0 15.0 +125.0 16.0 +126.0 8.0 +127.0 41.0 +129.0 316.0 +130.0 49.0 +131.0 129.0 +132.0 27.0 +133.0 233.0 +134.0 25.0 +135.0 41.0 +136.0 14.0 +137.0 17.0 +138.0 22.0 +139.0 5.0 +140.0 9.0 +141.0 36.0 +142.0 28.0 +143.0 143.0 +144.0 20.0 +145.0 76.0 +146.0 7.0 +150.0 17.0 +151.0 17.0 +152.0 11.0 +153.0 38.0 +155.0 12.0 +156.0 9.0 +157.0 68.0 +158.0 17.0 +159.0 10.0 +160.0 6.0 +162.0 17.0 +164.0 50.0 +165.0 142.0 +166.0 25.0 +167.0 7.0 +169.0 267.0 +170.0 34.0 +171.0 33.0 +173.0 9.0 +175.0 7.0 +176.0 26.0 +177.0 19.0 +178.0 6.0 +179.0 15.0 +180.0 23.0 +181.0 8.0 +183.0 3.0 +189.0 49.0 +190.0 13.0 +191.0 60.0 +192.0 522.0 +193.0 89.0 +194.0 18.0 +204.0 16.0 +205.0 19.0 +206.0 188.0 +207.0 120.0 +208.0 197.0 +209.0 37.0 +215.0 14.0 +217.0 443.0 +218.0 91.0 +219.0 37.0 +220.0 14.0 +221.0 10.0 +225.0 2.0 +230.0 548.0 +231.0 138.0 +232.0 63.0 +233.0 12.0 +234.0 20.0 +236.0 709.0 +237.0 121.0 +238.0 30.0 +239.0 6.0 +243.0 218.0 +244.0 47.0 +245.0 470.0 +246.0 103.0 +247.0 45.0 +248.0 9.0 +249.0 4.0 +250.0 9.0 +251.0 5.0 +258.0 27.0 +259.0 96.0 +260.0 22.0 +261.0 7.0 +262.0 4.0 +264.0 102.0 +265.0 33.0 +266.0 18.0 +278.0 17.0 +279.0 32.0 +280.0 79.0 +281.0 14.0 +290.0 1.0 +292.0 3.0 +293.0 5.0 +294.0 3.0 +306.0 29.0 +308.0 7.0 +319.0 2.0 +322.0 234.0 +323.0 56.0 +324.0 19.0 +334.0 67.0 +335.0 17.0 +337.0 11.0 +348.0 12.0 +362.0 7.0 +376.0 7.0 +392.0 0.0 +449.0 2.0 +450.0 13.0 +452.0 6.0 +465.0 28.0 +466.0 12.0 +539.0 2.0 +540.0 24.0 +541.0 8.0 + +RETENTIONINDEX: 2869.67 +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 +INCHIKEY: ORNBQBCIOKFOEO-QGVNFLHTSA-N +FORMULA: C25H43NO2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001113_A286010-101-xxx_NA_2869,67_TRUE_VAR5_ALK_Pregn-5-ene-3beta-ol-20-one (1MEOX) (1TMS) MP +NUM PEAKS: 339 +70.0 660.0 +71.0 55.0 +72.0 35.0 +76.0 64.0 +77.0 230.0 +78.0 51.0 +79.0 349.0 +80.0 64.0 +81.0 242.0 +82.0 100.0 +83.0 55.0 +84.0 68.0 +85.0 25.0 +86.0 18.0 +87.0 699.0 +88.0 114.0 +89.0 43.0 +90.0 10.0 +91.0 494.0 +92.0 71.0 +93.0 245.0 +94.0 77.0 +95.0 137.0 +96.0 55.0 +97.0 22.0 +98.0 44.0 +99.0 24.0 +100.0 1000.0 +101.0 100.0 +102.0 16.0 +103.0 57.0 +104.0 29.0 +105.0 355.0 +106.0 66.0 +107.0 167.0 +108.0 56.0 +109.0 54.0 +110.0 21.0 +111.0 10.0 +112.0 19.0 +113.0 90.0 +114.0 47.0 +115.0 127.0 +116.0 43.0 +117.0 153.0 +118.0 45.0 +119.0 201.0 +120.0 98.0 +121.0 87.0 +122.0 29.0 +123.0 17.0 +124.0 16.0 +125.0 6.0 +126.0 27.0 +127.0 35.0 +128.0 89.0 +129.0 539.0 +130.0 100.0 +131.0 198.0 +132.0 57.0 +133.0 115.0 +134.0 65.0 +135.0 60.0 +136.0 23.0 +137.0 8.0 +138.0 15.0 +139.0 7.0 +140.0 7.0 +141.0 65.0 +142.0 45.0 +143.0 160.0 +144.0 52.0 +145.0 176.0 +146.0 46.0 +150.0 10.0 +151.0 8.0 +152.0 27.0 +153.0 24.0 +154.0 19.0 +155.0 67.0 +156.0 29.0 +157.0 116.0 +158.0 112.0 +159.0 122.0 +160.0 37.0 +161.0 31.0 +162.0 10.0 +163.0 7.0 +164.0 9.0 +165.0 23.0 +166.0 22.0 +167.0 24.0 +168.0 21.0 +169.0 76.0 +170.0 22.0 +171.0 63.0 +172.0 22.0 +173.0 43.0 +174.0 19.0 +175.0 13.0 +176.0 9.0 +177.0 5.0 +178.0 13.0 +179.0 14.0 +180.0 12.0 +181.0 33.0 +182.0 19.0 +183.0 87.0 +184.0 22.0 +185.0 42.0 +186.0 18.0 +187.0 26.0 +188.0 13.0 +189.0 12.0 +190.0 6.0 +191.0 4.0 +192.0 7.0 +193.0 11.0 +194.0 10.0 +195.0 34.0 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1.0 +284.0 2.0 +285.0 2.0 +286.0 4.0 +287.0 9.0 +288.0 59.0 +289.0 15.0 +290.0 2.0 +291.0 1.0 +292.0 1.0 +293.0 0.0 +294.0 2.0 +295.0 2.0 +296.0 68.0 +297.0 21.0 +298.0 5.0 +299.0 4.0 +300.0 1.0 +301.0 1.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 0.0 +306.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 0.0 +311.0 1.0 +312.0 110.0 +313.0 29.0 +314.0 5.0 +315.0 3.0 +316.0 1.0 +317.0 1.0 +318.0 1.0 +319.0 1.0 +320.0 0.0 +321.0 0.0 +322.0 0.0 +325.0 0.0 +326.0 4.0 +327.0 17.0 +328.0 7.0 +329.0 5.0 +330.0 3.0 +331.0 6.0 +332.0 2.0 +333.0 1.0 +334.0 0.0 +335.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 1.0 +343.0 1.0 +344.0 2.0 +345.0 1.0 +346.0 1.0 +347.0 0.0 +348.0 0.0 +349.0 0.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +353.0 0.0 +354.0 0.0 +355.0 1.0 +356.0 1.0 +357.0 1.0 +358.0 3.0 +359.0 2.0 +360.0 1.0 +361.0 0.0 +362.0 1.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 0.0 +369.0 1.0 +370.0 3.0 +371.0 2.0 +372.0 2.0 +373.0 1.0 +374.0 1.0 +375.0 1.0 +376.0 0.0 +377.0 0.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +383.0 0.0 +384.0 1.0 +385.0 5.0 +386.0 91.0 +387.0 48.0 +388.0 15.0 +389.0 4.0 +390.0 1.0 +391.0 0.0 +395.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 2.0 +402.0 67.0 +403.0 27.0 +404.0 8.0 +405.0 2.0 +406.0 0.0 +407.0 0.0 +408.0 0.0 +409.0 0.0 +410.0 0.0 +411.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 1.0 +416.0 3.0 +417.0 17.0 +418.0 7.0 +419.0 2.0 +420.0 0.0 +426.0 0.0 +550.0 0.0 + +RETENTIONINDEX: 2989.81 +INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N +FORMULA: C23H36N2O2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001132_A298005-101-xxx_NA_2989,81_TRUE_VAR5_ALK_Progesterone (2MEOX) MP +NUM PEAKS: 315 +70.0 434.0 +71.0 59.0 +72.0 44.0 +76.0 26.0 +77.0 678.0 +78.0 255.0 +79.0 890.0 +80.0 259.0 +81.0 330.0 +82.0 236.0 +83.0 74.0 +84.0 88.0 +85.0 28.0 +86.0 21.0 +87.0 368.0 +88.0 27.0 +89.0 52.0 +90.0 30.0 +91.0 1000.0 +92.0 212.0 +93.0 507.0 +94.0 248.0 +95.0 202.0 +96.0 114.0 +97.0 29.0 +98.0 54.0 +99.0 23.0 +100.0 814.0 +101.0 57.0 +102.0 27.0 +103.0 128.0 +104.0 158.0 +105.0 488.0 +106.0 204.0 +107.0 230.0 +108.0 173.0 +109.0 83.0 +110.0 72.0 +111.0 22.0 +112.0 72.0 +113.0 89.0 +114.0 45.0 +115.0 169.0 +116.0 103.0 +117.0 262.0 +118.0 165.0 +119.0 259.0 +120.0 311.0 +121.0 156.0 +122.0 153.0 +123.0 67.0 +124.0 62.0 +125.0 542.0 +126.0 169.0 +127.0 56.0 +128.0 115.0 +129.0 147.0 +130.0 122.0 +131.0 243.0 +132.0 140.0 +133.0 138.0 +134.0 158.0 +135.0 88.0 +136.0 111.0 +137.0 325.0 +138.0 182.0 +139.0 84.0 +140.0 33.0 +141.0 64.0 +142.0 60.0 +143.0 132.0 +144.0 96.0 +145.0 140.0 +146.0 116.0 +150.0 37.0 +151.0 221.0 +152.0 185.0 +153.0 398.0 +154.0 75.0 +155.0 73.0 +156.0 55.0 +157.0 102.0 +158.0 84.0 +159.0 67.0 +160.0 72.0 +161.0 34.0 +162.0 28.0 +163.0 22.0 +164.0 23.0 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5.0 +250.0 6.0 +251.0 12.0 +252.0 23.0 +253.0 28.0 +254.0 36.0 +255.0 11.0 +256.0 6.0 +257.0 3.0 +258.0 18.0 +259.0 7.0 +260.0 9.0 +261.0 5.0 +262.0 3.0 +263.0 3.0 +264.0 4.0 +265.0 4.0 +266.0 7.0 +267.0 8.0 +268.0 32.0 +269.0 26.0 +270.0 12.0 +271.0 4.0 +272.0 23.0 +273.0 128.0 +274.0 27.0 +275.0 5.0 +276.0 3.0 +277.0 5.0 +278.0 8.0 +279.0 5.0 +280.0 3.0 +281.0 6.0 +282.0 7.0 +283.0 3.0 +284.0 13.0 +285.0 9.0 +286.0 113.0 +287.0 26.0 +288.0 4.0 +289.0 1.0 +290.0 1.0 +291.0 1.0 +292.0 11.0 +293.0 10.0 +294.0 12.0 +295.0 20.0 +296.0 7.0 +297.0 2.0 +298.0 7.0 +299.0 5.0 +300.0 11.0 +301.0 4.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 1.0 +306.0 1.0 +307.0 1.0 +308.0 1.0 +309.0 25.0 +310.0 18.0 +311.0 13.0 +312.0 6.0 +313.0 4.0 +314.0 1.0 +315.0 1.0 +317.0 1.0 +318.0 1.0 +319.0 0.0 +321.0 0.0 +322.0 1.0 +323.0 1.0 +324.0 7.0 +325.0 9.0 +326.0 10.0 +327.0 5.0 +328.0 2.0 +329.0 1.0 +330.0 0.0 +331.0 1.0 +332.0 1.0 +333.0 0.0 +334.0 0.0 +336.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 4.0 +340.0 10.0 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M001132_A299009-101-xxx_NA_2995,39_TRUE_VAR5_ALK_Progesterone (2MEOX) BP +NUM PEAKS: 287 +70.0 425.0 +71.0 69.0 +72.0 44.0 +76.0 25.0 +77.0 673.0 +78.0 238.0 +79.0 901.0 +80.0 258.0 +81.0 338.0 +82.0 237.0 +83.0 73.0 +84.0 89.0 +85.0 29.0 +86.0 21.0 +87.0 362.0 +88.0 27.0 +89.0 50.0 +90.0 29.0 +91.0 1000.0 +92.0 210.0 +93.0 504.0 +94.0 248.0 +95.0 201.0 +96.0 113.0 +97.0 28.0 +98.0 54.0 +99.0 23.0 +100.0 809.0 +101.0 56.0 +102.0 27.0 +103.0 126.0 +104.0 159.0 +105.0 475.0 +106.0 197.0 +107.0 229.0 +108.0 170.0 +109.0 83.0 +110.0 69.0 +111.0 22.0 +112.0 69.0 +113.0 90.0 +114.0 45.0 +115.0 170.0 +116.0 104.0 +117.0 257.0 +118.0 161.0 +119.0 256.0 +120.0 303.0 +121.0 155.0 +122.0 151.0 +123.0 68.0 +124.0 61.0 +125.0 530.0 +126.0 166.0 +127.0 56.0 +128.0 113.0 +129.0 145.0 +130.0 124.0 +131.0 228.0 +132.0 132.0 +133.0 134.0 +134.0 156.0 +135.0 85.0 +136.0 111.0 +137.0 317.0 +138.0 178.0 +139.0 81.0 +140.0 31.0 +141.0 62.0 +142.0 57.0 +143.0 128.0 +144.0 94.0 +145.0 134.0 +146.0 115.0 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+327.0 5.0 +328.0 1.0 +329.0 1.0 +330.0 0.0 +331.0 0.0 +332.0 0.0 +333.0 0.0 +334.0 0.0 +335.0 0.0 +337.0 0.0 +338.0 0.0 +339.0 3.0 +340.0 9.0 +341.0 188.0 +342.0 85.0 +343.0 20.0 +344.0 5.0 +345.0 1.0 +346.0 0.0 +353.0 0.0 +355.0 1.0 +356.0 1.0 +357.0 23.0 +358.0 9.0 +359.0 2.0 +360.0 1.0 +361.0 0.0 +362.0 0.0 +363.0 1.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +370.0 0.0 +371.0 5.0 +372.0 163.0 +373.0 57.0 +374.0 11.0 +375.0 1.0 +380.0 0.0 +489.0 0.0 +525.0 0.0 + +RETENTIONINDEX: 3009.11 +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 +INCHIKEY: RWBRUCCWZPSBFC-RXRZZTMXSA-N +FORMULA: C25H43NO2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001134_A300007-101-xxx_NA_3009,11_TRUE_VAR5_ALK_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) BP +NUM PEAKS: 294 +70.0 8.0 +71.0 7.0 +72.0 15.0 +76.0 23.0 +77.0 75.0 +78.0 19.0 +79.0 104.0 +80.0 22.0 +81.0 47.0 +82.0 10.0 +83.0 6.0 +84.0 3.0 +85.0 4.0 +86.0 1.0 +87.0 5.0 +88.0 1.0 +89.0 11.0 +90.0 3.0 +91.0 114.0 +92.0 22.0 +93.0 68.0 +94.0 22.0 +95.0 32.0 +96.0 8.0 +97.0 3.0 +98.0 2.0 +99.0 4.0 +100.0 1.0 +101.0 11.0 +102.0 4.0 +103.0 20.0 +104.0 17.0 +105.0 57.0 +106.0 19.0 +107.0 28.0 +108.0 13.0 +109.0 11.0 +110.0 7.0 +111.0 3.0 +112.0 6.0 +113.0 3.0 +114.0 1.0 +115.0 17.0 +116.0 12.0 +117.0 1000.0 +118.0 121.0 +119.0 72.0 +120.0 23.0 +121.0 22.0 +122.0 18.0 +123.0 12.0 +124.0 8.0 +125.0 120.0 +126.0 29.0 +127.0 7.0 +128.0 12.0 +129.0 20.0 +130.0 15.0 +131.0 30.0 +132.0 14.0 +133.0 21.0 +134.0 11.0 +135.0 9.0 +136.0 13.0 +137.0 75.0 +138.0 30.0 +139.0 10.0 +140.0 5.0 +141.0 7.0 +142.0 6.0 +143.0 25.0 +144.0 12.0 +145.0 17.0 +146.0 10.0 +150.0 3.0 +151.0 36.0 +152.0 15.0 +153.0 104.0 +154.0 16.0 +155.0 8.0 +156.0 7.0 +157.0 12.0 +158.0 8.0 +159.0 11.0 +160.0 7.0 +161.0 6.0 +162.0 4.0 +163.0 2.0 +164.0 2.0 +165.0 3.0 +166.0 6.0 +167.0 4.0 +168.0 3.0 +169.0 5.0 +170.0 5.0 +171.0 6.0 +172.0 8.0 +173.0 9.0 +174.0 7.0 +175.0 6.0 +176.0 4.0 +177.0 1.0 +178.0 2.0 +179.0 2.0 +180.0 2.0 +181.0 3.0 +182.0 2.0 +183.0 4.0 +184.0 3.0 +185.0 4.0 +186.0 3.0 +187.0 4.0 +188.0 2.0 +189.0 2.0 +190.0 2.0 +191.0 1.0 +192.0 1.0 +193.0 2.0 +194.0 1.0 +195.0 3.0 +196.0 2.0 +197.0 3.0 +198.0 3.0 +199.0 2.0 +200.0 2.0 +201.0 2.0 +202.0 1.0 +203.0 1.0 +204.0 1.0 +205.0 1.0 +206.0 2.0 +207.0 2.0 +208.0 1.0 +209.0 2.0 +210.0 2.0 +211.0 2.0 +212.0 2.0 +213.0 2.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 0.0 +218.0 1.0 +219.0 0.0 +220.0 0.0 +221.0 1.0 +222.0 1.0 +223.0 2.0 +224.0 2.0 +225.0 2.0 +226.0 3.0 +227.0 2.0 +228.0 1.0 +229.0 1.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 1.0 +238.0 1.0 +239.0 2.0 +240.0 2.0 +241.0 1.0 +242.0 1.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 3.0 +255.0 1.0 +256.0 2.0 +257.0 0.0 +258.0 1.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 1.0 +266.0 1.0 +267.0 1.0 +268.0 2.0 +269.0 1.0 +270.0 3.0 +271.0 1.0 +272.0 1.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 2.0 +280.0 3.0 +281.0 2.0 +282.0 1.0 +283.0 0.0 +284.0 0.0 +285.0 0.0 +286.0 14.0 +287.0 4.0 +288.0 1.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 1.0 +295.0 1.0 +296.0 10.0 +297.0 3.0 +298.0 2.0 +299.0 1.0 +300.0 1.0 +301.0 12.0 +302.0 3.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +309.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 3.0 +313.0 1.0 +314.0 0.0 +315.0 0.0 +319.0 0.0 +320.0 0.0 +321.0 0.0 +326.0 1.0 +327.0 2.0 +328.0 1.0 +329.0 0.0 +330.0 0.0 +338.0 0.0 +340.0 0.0 +341.0 0.0 +342.0 1.0 +343.0 0.0 +344.0 0.0 +352.0 0.0 +354.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 1.0 +359.0 0.0 +360.0 0.0 +365.0 0.0 +368.0 0.0 +369.0 0.0 +370.0 1.0 +371.0 0.0 +372.0 0.0 +373.0 1.0 +374.0 0.0 +375.0 0.0 +376.0 0.0 +383.0 0.0 +384.0 1.0 +385.0 2.0 +386.0 2.0 +387.0 1.0 +388.0 0.0 +389.0 0.0 +390.0 0.0 +391.0 0.0 +401.0 0.0 +402.0 2.0 +403.0 1.0 +404.0 0.0 +416.0 1.0 +417.0 18.0 +418.0 9.0 +419.0 3.0 +420.0 1.0 +421.0 0.0 +465.0 0.0 +496.0 0.0 +544.0 0.0 +587.0 0.0 + +RETENTIONINDEX: 3003.3 +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 +INCHIKEY: RWBRUCCWZPSBFC-RXRZZTMXSA-N +FORMULA: C25H43NO2Si +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001134_A300008-101-xxx_NA_3003,3_TRUE_VAR5_ALK_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) MP +NUM PEAKS: 287 +70.0 7.0 +71.0 6.0 +72.0 15.0 +76.0 22.0 +77.0 74.0 +78.0 18.0 +79.0 102.0 +80.0 22.0 +81.0 45.0 +82.0 10.0 +83.0 5.0 +84.0 2.0 +85.0 4.0 +86.0 2.0 +87.0 4.0 +88.0 1.0 +89.0 10.0 +90.0 3.0 +91.0 113.0 +92.0 22.0 +93.0 69.0 +94.0 23.0 +95.0 32.0 +96.0 8.0 +97.0 3.0 +98.0 2.0 +99.0 4.0 +100.0 1.0 +101.0 10.0 +102.0 4.0 +103.0 20.0 +104.0 16.0 +105.0 58.0 +106.0 19.0 +107.0 28.0 +108.0 14.0 +109.0 11.0 +110.0 7.0 +111.0 3.0 +112.0 6.0 +113.0 3.0 +114.0 1.0 +115.0 17.0 +116.0 11.0 +117.0 1000.0 +118.0 121.0 +119.0 72.0 +120.0 24.0 +121.0 22.0 +122.0 18.0 +123.0 11.0 +124.0 8.0 +125.0 124.0 +126.0 30.0 +127.0 7.0 +128.0 12.0 +129.0 20.0 +130.0 14.0 +131.0 32.0 +132.0 14.0 +133.0 22.0 +134.0 11.0 +135.0 9.0 +136.0 13.0 +137.0 77.0 +138.0 30.0 +139.0 10.0 +140.0 5.0 +141.0 7.0 +142.0 7.0 +143.0 26.0 +144.0 12.0 +145.0 18.0 +146.0 10.0 +150.0 3.0 +151.0 36.0 +152.0 16.0 +153.0 108.0 +154.0 16.0 +155.0 8.0 +156.0 6.0 +157.0 14.0 +158.0 9.0 +159.0 12.0 +160.0 7.0 +161.0 6.0 +162.0 4.0 +163.0 2.0 +164.0 2.0 +165.0 3.0 +166.0 7.0 +167.0 4.0 +168.0 3.0 +169.0 5.0 +170.0 4.0 +171.0 6.0 +172.0 8.0 +173.0 10.0 +174.0 8.0 +175.0 6.0 +176.0 4.0 +177.0 1.0 +178.0 3.0 +179.0 2.0 +180.0 1.0 +181.0 3.0 +182.0 2.0 +183.0 4.0 +184.0 3.0 +185.0 4.0 +186.0 3.0 +187.0 4.0 +188.0 2.0 +189.0 2.0 +190.0 2.0 +191.0 1.0 +192.0 1.0 +193.0 2.0 +194.0 1.0 +195.0 3.0 +196.0 2.0 +197.0 3.0 +198.0 3.0 +199.0 2.0 +200.0 2.0 +201.0 2.0 +202.0 1.0 +203.0 1.0 +204.0 1.0 +205.0 1.0 +206.0 2.0 +207.0 2.0 +208.0 1.0 +209.0 3.0 +210.0 2.0 +211.0 2.0 +212.0 2.0 +213.0 2.0 +214.0 1.0 +215.0 1.0 +216.0 1.0 +217.0 0.0 +218.0 1.0 +219.0 0.0 +220.0 0.0 +221.0 1.0 +222.0 1.0 +223.0 2.0 +224.0 2.0 +225.0 2.0 +226.0 3.0 +227.0 2.0 +228.0 1.0 +229.0 1.0 +230.0 0.0 +231.0 0.0 +232.0 0.0 +233.0 0.0 +234.0 0.0 +235.0 0.0 +236.0 0.0 +237.0 1.0 +238.0 1.0 +239.0 2.0 +240.0 2.0 +241.0 1.0 +242.0 1.0 +243.0 0.0 +244.0 0.0 +245.0 0.0 +246.0 0.0 +247.0 0.0 +248.0 0.0 +249.0 0.0 +250.0 0.0 +251.0 1.0 +252.0 1.0 +253.0 1.0 +254.0 3.0 +255.0 1.0 +256.0 1.0 +257.0 0.0 +258.0 1.0 +259.0 0.0 +260.0 0.0 +261.0 0.0 +262.0 0.0 +263.0 0.0 +264.0 0.0 +265.0 1.0 +266.0 1.0 +267.0 1.0 +268.0 2.0 +269.0 2.0 +270.0 3.0 +271.0 1.0 +272.0 1.0 +273.0 0.0 +274.0 0.0 +275.0 0.0 +276.0 0.0 +277.0 0.0 +278.0 0.0 +279.0 2.0 +280.0 3.0 +281.0 2.0 +282.0 1.0 +283.0 0.0 +284.0 0.0 +285.0 0.0 +286.0 14.0 +287.0 4.0 +288.0 1.0 +289.0 0.0 +290.0 0.0 +291.0 0.0 +292.0 0.0 +293.0 0.0 +294.0 0.0 +295.0 1.0 +296.0 10.0 +297.0 3.0 +298.0 2.0 +299.0 1.0 +300.0 2.0 +301.0 12.0 +302.0 3.0 +303.0 0.0 +304.0 0.0 +305.0 0.0 +306.0 0.0 +307.0 0.0 +308.0 0.0 +310.0 0.0 +311.0 0.0 +312.0 4.0 +313.0 1.0 +314.0 0.0 +315.0 0.0 +316.0 0.0 +318.0 0.0 +319.0 0.0 +326.0 2.0 +327.0 2.0 +328.0 1.0 +329.0 0.0 +330.0 0.0 +341.0 0.0 +342.0 1.0 +343.0 0.0 +344.0 0.0 +345.0 0.0 +350.0 0.0 +355.0 0.0 +356.0 0.0 +357.0 0.0 +358.0 1.0 +359.0 0.0 +360.0 0.0 +361.0 0.0 +365.0 0.0 +369.0 0.0 +370.0 1.0 +371.0 0.0 +372.0 0.0 +373.0 0.0 +374.0 0.0 +375.0 0.0 +383.0 0.0 +384.0 1.0 +385.0 2.0 +386.0 2.0 +387.0 1.0 +388.0 0.0 +389.0 0.0 +390.0 0.0 +401.0 0.0 +402.0 2.0 +403.0 1.0 +404.0 0.0 +405.0 0.0 +416.0 1.0 +417.0 19.0 +418.0 9.0 +419.0 3.0 +420.0 1.0 +444.0 0.0 + +RETENTIONINDEX: 3066.1 +INCHI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 +INCHIKEY: MECHNRXZTMCUDQ-RKHKHRCZSA-N +FORMULA: C31H52OSi +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001143_A306004-101-xxx_NA_3066,1_TRUE_VAR5_ALK_Ergocalciferol (1TMS) +NUM PEAKS: 338 +70.0 231.0 +71.0 146.0 +72.0 49.0 +76.0 105.0 +77.0 340.0 +78.0 70.0 +79.0 593.0 +80.0 68.0 +81.0 1000.0 +82.0 133.0 +83.0 515.0 +84.0 45.0 +85.0 59.0 +86.0 15.0 +87.0 28.0 +88.0 9.0 +89.0 52.0 +90.0 11.0 +91.0 663.0 +92.0 79.0 +93.0 408.0 +94.0 66.0 +95.0 368.0 +96.0 40.0 +97.0 138.0 +98.0 17.0 +99.0 26.0 +100.0 4.0 +101.0 47.0 +102.0 26.0 +103.0 84.0 +104.0 36.0 +105.0 422.0 +106.0 51.0 +107.0 270.0 +108.0 42.0 +109.0 247.0 +110.0 28.0 +111.0 67.0 +112.0 8.0 +113.0 18.0 +114.0 6.0 +115.0 358.0 +116.0 99.0 +117.0 276.0 +118.0 85.0 +119.0 714.0 +120.0 85.0 +121.0 106.0 +122.0 16.0 +123.0 86.0 +124.0 16.0 +125.0 116.0 +126.0 22.0 +127.0 105.0 +128.0 451.0 +129.0 726.0 +130.0 168.0 +131.0 474.0 +132.0 94.0 +133.0 150.0 +134.0 24.0 +135.0 75.0 +136.0 11.0 +137.0 54.0 +138.0 6.0 +139.0 21.0 +140.0 7.0 +141.0 397.0 +142.0 251.0 +143.0 830.0 +144.0 295.0 +145.0 534.0 +146.0 94.0 +150.0 10.0 +151.0 25.0 +152.0 67.0 +153.0 122.0 +154.0 89.0 +155.0 329.0 +156.0 153.0 +157.0 698.0 +158.0 237.0 +159.0 372.0 +160.0 62.0 +161.0 30.0 +162.0 5.0 +163.0 27.0 +164.0 8.0 +165.0 112.0 +166.0 54.0 +167.0 111.0 +168.0 94.0 +169.0 352.0 +170.0 124.0 +171.0 262.0 +172.0 78.0 +173.0 85.0 +174.0 15.0 +175.0 13.0 +176.0 6.0 +177.0 10.0 +178.0 32.0 +179.0 51.0 +180.0 33.0 +181.0 123.0 +182.0 117.0 +183.0 267.0 +184.0 79.0 +185.0 208.0 +186.0 48.0 +187.0 30.0 +188.0 6.0 +189.0 9.0 +190.0 5.0 +191.0 12.0 +192.0 9.0 +193.0 32.0 +194.0 37.0 +195.0 113.0 +196.0 68.0 +197.0 263.0 +198.0 95.0 +199.0 144.0 +200.0 28.0 +201.0 27.0 +202.0 8.0 +203.0 7.0 +204.0 2.0 +205.0 13.0 +206.0 5.0 +207.0 18.0 +208.0 13.0 +209.0 90.0 +210.0 50.0 +211.0 336.0 +212.0 93.0 +213.0 84.0 +214.0 19.0 +215.0 9.0 +216.0 3.0 +217.0 7.0 +218.0 4.0 +219.0 9.0 +220.0 3.0 +221.0 12.0 +222.0 9.0 +223.0 55.0 +224.0 32.0 +225.0 73.0 +226.0 81.0 +227.0 47.0 +228.0 11.0 +229.0 7.0 +230.0 3.0 +231.0 7.0 +232.0 3.0 +233.0 6.0 +234.0 3.0 +235.0 13.0 +236.0 10.0 +237.0 86.0 +238.0 37.0 +239.0 90.0 +240.0 24.0 +241.0 11.0 +242.0 3.0 +243.0 3.0 +244.0 3.0 +245.0 4.0 +246.0 1.0 +247.0 4.0 +248.0 3.0 +249.0 8.0 +250.0 5.0 +251.0 102.0 +252.0 36.0 +253.0 193.0 +254.0 44.0 +255.0 11.0 +256.0 4.0 +257.0 3.0 +258.0 3.0 +259.0 3.0 +260.0 2.0 +261.0 3.0 +262.0 1.0 +263.0 1.0 +264.0 1.0 +265.0 24.0 +266.0 8.0 +267.0 15.0 +268.0 8.0 +269.0 5.0 +270.0 3.0 +271.0 4.0 +272.0 3.0 +273.0 2.0 +274.0 2.0 +279.0 16.0 +280.0 15.0 +281.0 10.0 +282.0 2.0 +283.0 3.0 +284.0 1.0 +285.0 3.0 +286.0 2.0 +287.0 3.0 +288.0 2.0 +289.0 3.0 +290.0 1.0 +293.0 16.0 +294.0 5.0 +295.0 3.0 +296.0 2.0 +297.0 2.0 +298.0 1.0 +299.0 2.0 +300.0 2.0 +301.0 2.0 +302.0 2.0 +303.0 2.0 +304.0 1.0 +305.0 1.0 +306.0 2.0 +307.0 3.0 +308.0 1.0 +309.0 1.0 +310.0 1.0 +311.0 2.0 +312.0 1.0 +313.0 2.0 +314.0 1.0 +315.0 1.0 +316.0 2.0 +317.0 1.0 +318.0 1.0 +319.0 1.0 +320.0 1.0 +321.0 2.0 +322.0 1.0 +323.0 5.0 +324.0 8.0 +325.0 4.0 +326.0 7.0 +327.0 5.0 +328.0 2.0 +330.0 1.0 +331.0 1.0 +332.0 1.0 +334.0 1.0 +335.0 7.0 +336.0 19.0 +337.0 432.0 +338.0 175.0 +339.0 47.0 +340.0 10.0 +341.0 5.0 +342.0 2.0 +343.0 5.0 +344.0 2.0 +345.0 1.0 +349.0 1.0 +351.0 0.0 +352.0 1.0 +356.0 0.0 +357.0 1.0 +358.0 1.0 +360.0 1.0 +361.0 3.0 +362.0 14.0 +363.0 435.0 +364.0 192.0 +365.0 42.0 +366.0 5.0 +368.0 0.0 +369.0 1.0 +370.0 0.0 +371.0 1.0 +372.0 0.0 +373.0 1.0 +374.0 0.0 +375.0 0.0 +376.0 2.0 +377.0 16.0 +378.0 57.0 +379.0 27.0 +380.0 5.0 +381.0 1.0 +383.0 0.0 +386.0 0.0 +388.0 1.0 +390.0 0.0 +391.0 1.0 +397.0 1.0 +398.0 1.0 +401.0 0.0 +404.0 1.0 +408.0 0.0 +411.0 0.0 +417.0 0.0 +422.0 1.0 +424.0 1.0 +425.0 2.0 +428.0 0.0 +432.0 0.0 +437.0 1.0 +439.0 1.0 +440.0 1.0 +442.0 0.0 +447.0 0.0 +451.0 0.0 +452.0 1.0 +453.0 8.0 +454.0 6.0 +455.0 2.0 +456.0 0.0 +467.0 9.0 +468.0 81.0 +469.0 61.0 +470.0 20.0 +471.0 4.0 +476.0 0.0 +485.0 0.0 +493.0 0.0 +494.0 0.0 +497.0 0.0 +501.0 0.0 +510.0 0.0 +513.0 0.0 +514.0 0.0 +519.0 0.0 +528.0 0.0 +532.0 0.0 +558.0 0.0 +576.0 0.0 +594.0 0.0 +599.0 1.0 + +RETENTIONINDEX: 3160.75 +INCHI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 +INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N +FORMULA: C32H58O2Si +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000626_A316001-101-xxx_NA_3160,75_PRED_VAR5_ALK_Tocopherol, alpha- (1TMS) +NUM PEAKS: 56 +71.0 170.0 +81.0 62.0 +83.0 40.0 +85.0 29.0 +91.0 66.0 +95.0 55.0 +97.0 27.0 +105.0 33.0 +111.0 21.0 +119.0 48.0 +131.0 39.0 +158.0 14.0 +159.0 27.0 +163.0 31.0 +165.0 27.0 +175.0 14.0 +176.0 11.0 +177.0 23.0 +178.0 21.0 +187.0 14.0 +193.0 56.0 +207.0 55.0 +208.0 90.0 +209.0 35.0 +219.0 17.0 +220.0 28.0 +221.0 90.0 +222.0 30.0 +223.0 71.0 +224.0 28.0 +225.0 27.0 +233.0 16.0 +234.0 14.0 +235.0 28.0 +236.0 563.0 +237.0 1000.0 +238.0 208.0 +239.0 57.0 +247.0 20.0 +249.0 26.0 +250.0 12.0 +261.0 25.0 +262.0 24.0 +263.0 14.0 +264.0 20.0 +275.0 26.0 +277.0 85.0 +278.0 21.0 +279.0 12.0 +360.0 14.0 +487.0 26.0 +501.0 45.0 +502.0 771.0 +503.0 342.0 +504.0 110.0 +505.0 28.0 + +RETENTIONINDEX: 3200.0 +INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 +INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N +FORMULA: C30H56OSi +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001149_A316010-101-xxx_NA_3200_TRUE_VAR5_ALK_Cholestane, 3beta-hydroxy-, 5alpha- (1TMS) +NUM PEAKS: 352 +70.0 143.0 +71.0 351.0 +72.0 45.0 +76.0 279.0 +77.0 395.0 +78.0 79.0 +79.0 766.0 +80.0 115.0 +81.0 1000.0 +82.0 139.0 +83.0 338.0 +84.0 42.0 +85.0 97.0 +86.0 10.0 +87.0 19.0 +88.0 14.0 +89.0 104.0 +90.0 14.0 +91.0 649.0 +92.0 133.0 +93.0 637.0 +94.0 169.0 +95.0 720.0 +96.0 78.0 +97.0 202.0 +98.0 21.0 +99.0 37.0 +100.0 5.0 +101.0 81.0 +102.0 15.0 +103.0 60.0 +104.0 52.0 +105.0 489.0 +106.0 444.0 +107.0 654.0 +108.0 223.0 +109.0 320.0 +110.0 90.0 +111.0 143.0 +112.0 16.0 +113.0 31.0 +114.0 6.0 +115.0 77.0 +116.0 31.0 +117.0 120.0 +118.0 50.0 +119.0 272.0 +120.0 136.0 +121.0 321.0 +122.0 110.0 +123.0 136.0 +124.0 29.0 +125.0 41.0 +126.0 9.0 +127.0 42.0 +128.0 31.0 +129.0 153.0 +130.0 68.0 +131.0 202.0 +132.0 44.0 +133.0 220.0 +134.0 90.0 +135.0 213.0 +136.0 73.0 +137.0 48.0 +138.0 64.0 +139.0 18.0 +140.0 4.0 +141.0 21.0 +142.0 161.0 +143.0 67.0 +144.0 25.0 +145.0 203.0 +146.0 68.0 +150.0 18.0 +151.0 22.0 +152.0 22.0 +153.0 10.0 +154.0 6.0 +155.0 75.0 +156.0 19.0 +157.0 20.0 +158.0 11.0 +159.0 116.0 +160.0 72.0 +161.0 134.0 +162.0 41.0 +163.0 37.0 +164.0 6.0 +165.0 18.0 +166.0 6.0 +167.0 9.0 +168.0 7.0 +169.0 15.0 +170.0 4.0 +171.0 11.0 +172.0 6.0 +173.0 70.0 +174.0 27.0 +175.0 50.0 +176.0 15.0 +177.0 15.0 +178.0 4.0 +179.0 10.0 +180.0 7.0 +181.0 21.0 +182.0 17.0 +183.0 18.0 +184.0 4.0 +185.0 9.0 +186.0 5.0 +187.0 46.0 +188.0 21.0 +189.0 26.0 +190.0 22.0 +191.0 15.0 +192.0 3.0 +193.0 7.0 +194.0 2.0 +195.0 7.0 +196.0 41.0 +197.0 13.0 +198.0 3.0 +199.0 12.0 +200.0 5.0 +201.0 79.0 +202.0 23.0 +203.0 20.0 +204.0 6.0 +205.0 7.0 +206.0 3.0 +207.0 7.0 +208.0 4.0 +209.0 13.0 +210.0 4.0 +211.0 2.0 +212.0 1.0 +213.0 7.0 +214.0 4.0 +215.0 380.0 +216.0 209.0 +217.0 114.0 +218.0 17.0 +219.0 7.0 +220.0 2.0 +221.0 5.0 +222.0 2.0 +223.0 3.0 +224.0 1.0 +227.0 2.0 +228.0 2.0 +229.0 18.0 +230.0 45.0 +231.0 17.0 +232.0 3.0 +233.0 4.0 +234.0 2.0 +235.0 4.0 +236.0 3.0 +237.0 17.0 +238.0 9.0 +239.0 3.0 +241.0 5.0 +242.0 2.0 +243.0 6.0 +244.0 3.0 +245.0 3.0 +246.0 2.0 +247.0 5.0 +248.0 2.0 +249.0 4.0 +250.0 3.0 +251.0 2.0 +252.0 1.0 +253.0 1.0 +254.0 0.0 +255.0 5.0 +256.0 2.0 +257.0 16.0 +258.0 4.0 +259.0 3.0 +260.0 2.0 +261.0 3.0 +262.0 22.0 +263.0 11.0 +264.0 3.0 +265.0 2.0 +266.0 1.0 +267.0 1.0 +268.0 1.0 +269.0 1.0 +271.0 1.0 +273.0 2.0 +274.0 1.0 +275.0 2.0 +276.0 3.0 +277.0 3.0 +278.0 3.0 +279.0 1.0 +280.0 0.0 +281.0 2.0 +282.0 1.0 +283.0 1.0 +284.0 1.0 +285.0 4.0 +286.0 2.0 +287.0 2.0 +288.0 4.0 +289.0 3.0 +290.0 2.0 +291.0 6.0 +292.0 3.0 +293.0 2.0 +294.0 1.0 +295.0 1.0 +296.0 0.0 +297.0 1.0 +298.0 0.0 +299.0 2.0 +300.0 1.0 +301.0 2.0 +302.0 2.0 +303.0 1.0 +304.0 3.0 +305.0 51.0 +306.0 54.0 +307.0 14.0 +308.0 4.0 +309.0 1.0 +310.0 0.0 +311.0 0.0 +312.0 1.0 +313.0 3.0 +314.0 2.0 +315.0 5.0 +316.0 3.0 +317.0 3.0 +318.0 1.0 +319.0 5.0 +320.0 6.0 +321.0 2.0 +322.0 1.0 +323.0 1.0 +324.0 0.0 +325.0 0.0 +327.0 1.0 +328.0 2.0 +329.0 2.0 +330.0 3.0 +331.0 5.0 +333.0 1.0 +335.0 0.0 +337.0 0.0 +338.0 0.0 +340.0 0.0 +341.0 2.0 +342.0 1.0 +343.0 1.0 +344.0 3.0 +345.0 2.0 +346.0 1.0 +347.0 1.0 +348.0 1.0 +350.0 0.0 +353.0 1.0 +354.0 2.0 +355.0 56.0 +356.0 21.0 +357.0 5.0 +358.0 1.0 +359.0 1.0 +360.0 1.0 +361.0 1.0 +362.0 0.0 +363.0 0.0 +364.0 0.0 +365.0 0.0 +366.0 0.0 +367.0 0.0 +368.0 1.0 +369.0 8.0 +370.0 29.0 +371.0 12.0 +372.0 3.0 +373.0 1.0 +374.0 1.0 +376.0 1.0 +377.0 1.0 +378.0 0.0 +379.0 0.0 +380.0 0.0 +387.0 0.0 +388.0 0.0 +389.0 2.0 +390.0 1.0 +391.0 1.0 +392.0 0.0 +393.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 0.0 +399.0 0.0 +400.0 0.0 +401.0 1.0 +402.0 2.0 +403.0 18.0 +407.0 1.0 +410.0 0.0 +412.0 0.0 +413.0 0.0 +414.0 0.0 +415.0 0.0 +416.0 0.0 +417.0 0.0 +418.0 0.0 +421.0 0.0 +423.0 0.0 +425.0 0.0 +426.0 0.0 +427.0 0.0 +428.0 0.0 +429.0 1.0 +430.0 0.0 +431.0 1.0 +432.0 1.0 +433.0 0.0 +436.0 0.0 +443.0 1.0 +444.0 5.0 +445.0 52.0 +446.0 39.0 +447.0 13.0 +448.0 3.0 +449.0 1.0 +450.0 0.0 +451.0 0.0 +452.0 0.0 +453.0 0.0 +456.0 0.0 +458.0 1.0 +459.0 4.0 +460.0 28.0 +461.0 22.0 +462.0 8.0 +463.0 2.0 +464.0 0.0 +466.0 0.0 +489.0 0.0 +506.0 0.0 +518.0 0.0 + +RETENTIONINDEX: 3276.35 +INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 +INCHIKEY: DNVPQKQSNYMLRS-APGDWVJJSA-N +FORMULA: C31H52OSi +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000799_A327001-101-xxx_NA_3276,35_PRED_VAR5_ALK_Ergosterol (1TMS) +NUM PEAKS: 196 +70.0 668.0 +71.0 146.0 +76.0 82.0 +77.0 436.0 +80.0 160.0 +81.0 780.0 +84.0 31.0 +85.0 189.0 +86.0 11.0 +87.0 23.0 +88.0 11.0 +89.0 65.0 +90.0 18.0 +91.0 599.0 +92.0 84.0 +93.0 471.0 +94.0 65.0 +95.0 498.0 +96.0 48.0 +97.0 296.0 +98.0 24.0 +99.0 23.0 +101.0 54.0 +102.0 37.0 +103.0 222.0 +104.0 112.0 +105.0 645.0 +106.0 59.0 +107.0 366.0 +108.0 78.0 +109.0 319.0 +110.0 35.0 +111.0 71.0 +112.0 48.0 +113.0 20.0 +114.0 6.0 +115.0 385.0 +116.0 108.0 +117.0 346.0 +118.0 101.0 +119.0 790.0 +120.0 200.0 +121.0 133.0 +122.0 80.0 +123.0 105.0 +124.0 81.0 +125.0 205.0 +126.0 24.0 +127.0 108.0 +128.0 494.0 +129.0 709.0 +130.0 220.0 +131.0 703.0 +132.0 117.0 +133.0 197.0 +134.0 30.0 +135.0 93.0 +136.0 33.0 +137.0 66.0 +138.0 11.0 +139.0 28.0 +140.0 10.0 +141.0 464.0 +142.0 305.0 +143.0 1000.0 +144.0 414.0 +145.0 526.0 +146.0 85.0 +150.0 15.0 +151.0 63.0 +152.0 94.0 +153.0 159.0 +154.0 115.0 +155.0 317.0 +156.0 150.0 +157.0 631.0 +158.0 269.0 +159.0 441.0 +160.0 86.0 +161.0 41.0 +162.0 10.0 +163.0 32.0 +164.0 18.0 +165.0 181.0 +166.0 75.0 +167.0 174.0 +168.0 124.0 +169.0 449.0 +170.0 160.0 +171.0 292.0 +172.0 79.0 +173.0 99.0 +174.0 24.0 +175.0 20.0 +176.0 10.0 +177.0 15.0 +178.0 45.0 +179.0 71.0 +180.0 40.0 +181.0 165.0 +182.0 247.0 +183.0 344.0 +184.0 107.0 +185.0 308.0 +186.0 65.0 +187.0 69.0 +188.0 8.0 +189.0 28.0 +191.0 167.0 +192.0 115.0 +193.0 40.0 +194.0 49.0 +195.0 83.0 +196.0 205.0 +197.0 276.0 +198.0 124.0 +199.0 187.0 +200.0 75.0 +201.0 45.0 +202.0 14.0 +203.0 24.0 +205.0 24.0 +206.0 17.0 +207.0 23.0 +208.0 16.0 +209.0 118.0 +210.0 95.0 +211.0 365.0 +212.0 128.0 +213.0 119.0 +214.0 28.0 +215.0 13.0 +219.0 15.0 +220.0 40.0 +221.0 91.0 +222.0 12.0 +223.0 76.0 +224.0 41.0 +225.0 80.0 +226.0 111.0 +227.0 57.0 +228.0 17.0 +229.0 11.0 +234.0 9.0 +237.0 113.0 +238.0 110.0 +239.0 121.0 +240.0 32.0 +241.0 14.0 +243.0 47.0 +247.0 8.0 +248.0 7.0 +249.0 144.0 +251.0 127.0 +252.0 54.0 +253.0 421.0 +254.0 93.0 +255.0 13.0 +265.0 41.0 +266.0 39.0 +267.0 22.0 +268.0 51.0 +269.0 37.0 +279.0 24.0 +280.0 24.0 +281.0 54.0 +282.0 12.0 +283.0 85.0 +289.0 26.0 +293.0 25.0 +294.0 12.0 +295.0 93.0 +307.0 27.0 +310.0 138.0 +323.0 9.0 +326.0 18.0 +327.0 45.0 +328.0 57.0 +335.0 12.0 +336.0 32.0 +337.0 447.0 +338.0 178.0 +339.0 47.0 +343.0 10.0 +344.0 14.0 +363.0 602.0 +364.0 217.0 +365.0 43.0 +377.0 26.0 +378.0 133.0 +379.0 49.0 +380.0 77.0 +467.0 100.0 +468.0 121.0 +469.0 58.0 +470.0 17.0 + +RETENTIONINDEX: 3298.55 +INCHI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 +INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N +FORMULA: C30H56O3Si2 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001155_A329007-101-xxx_NA_3298,55_TRUE_VAR5_ALK_Lithocholic acid (2TMS) +NUM PEAKS: 369 +70.0 28.0 +71.0 25.0 +72.0 100.0 +76.0 263.0 +77.0 342.0 +78.0 58.0 +79.0 582.0 +80.0 92.0 +81.0 834.0 +82.0 89.0 +83.0 263.0 +84.0 26.0 +85.0 130.0 +86.0 32.0 +88.0 20.0 +89.0 100.0 +90.0 17.0 +91.0 589.0 +92.0 109.0 +93.0 688.0 +94.0 193.0 +95.0 632.0 +96.0 73.0 +97.0 110.0 +98.0 17.0 +99.0 41.0 +100.0 8.0 +101.0 103.0 +102.0 24.0 +103.0 74.0 +104.0 33.0 +105.0 657.0 +106.0 219.0 +107.0 597.0 +108.0 191.0 +109.0 334.0 +110.0 50.0 +111.0 87.0 +112.0 15.0 +113.0 40.0 +114.0 11.0 +115.0 108.0 +116.0 127.0 +117.0 1000.0 +118.0 149.0 +119.0 441.0 +120.0 164.0 +121.0 354.0 +122.0 134.0 +123.0 142.0 +124.0 34.0 +125.0 50.0 +126.0 16.0 +127.0 43.0 +128.0 57.0 +129.0 783.0 +130.0 130.0 +131.0 367.0 +132.0 237.0 +133.0 402.0 +134.0 192.0 +135.0 346.0 +136.0 63.0 +137.0 52.0 +138.0 12.0 +139.0 14.0 +140.0 5.0 +141.0 54.0 +142.0 88.0 +143.0 125.0 +144.0 41.0 +145.0 671.0 +146.0 128.0 +150.0 39.0 +151.0 32.0 +152.0 10.0 +153.0 14.0 +154.0 9.0 +155.0 94.0 +156.0 31.0 +157.0 97.0 +158.0 29.0 +159.0 349.0 +160.0 128.0 +161.0 318.0 +162.0 176.0 +163.0 123.0 +164.0 22.0 +165.0 26.0 +166.0 8.0 +167.0 13.0 +168.0 62.0 +169.0 36.0 +170.0 20.0 +171.0 60.0 +172.0 21.0 +173.0 233.0 +174.0 100.0 +175.0 159.0 +176.0 94.0 +177.0 78.0 +178.0 19.0 +179.0 18.0 +180.0 7.0 +181.0 14.0 +182.0 10.0 +183.0 32.0 +184.0 9.0 +185.0 55.0 +186.0 19.0 +187.0 107.0 +188.0 56.0 +189.0 91.0 +190.0 22.0 +191.0 26.0 +192.0 6.0 +193.0 6.0 +194.0 3.0 +195.0 9.0 +196.0 7.0 +197.0 17.0 +198.0 7.0 +199.0 58.0 +200.0 27.0 +201.0 137.0 +202.0 67.0 +203.0 86.0 +204.0 125.0 +205.0 44.0 +206.0 16.0 +207.0 12.0 +208.0 5.0 +209.0 6.0 +210.0 3.0 +211.0 13.0 +212.0 75.0 +213.0 81.0 +214.0 40.0 +215.0 560.0 +216.0 213.0 +217.0 198.0 +218.0 50.0 +219.0 20.0 +220.0 4.0 +221.0 5.0 +222.0 2.0 +223.0 4.0 +224.0 3.0 +225.0 12.0 +226.0 5.0 +227.0 31.0 +228.0 12.0 +229.0 85.0 +230.0 154.0 +231.0 56.0 +232.0 10.0 +233.0 5.0 +234.0 2.0 +235.0 3.0 +236.0 1.0 +237.0 4.0 +238.0 2.0 +239.0 9.0 +240.0 3.0 +241.0 22.0 +242.0 11.0 +243.0 25.0 +244.0 12.0 +245.0 26.0 +246.0 9.0 +247.0 6.0 +248.0 2.0 +249.0 2.0 +250.0 1.0 +251.0 4.0 +252.0 2.0 +253.0 13.0 +254.0 5.0 +255.0 29.0 +256.0 26.0 +257.0 536.0 +258.0 118.0 +259.0 17.0 +260.0 3.0 +261.0 3.0 +262.0 1.0 +263.0 3.0 +264.0 1.0 +265.0 7.0 +266.0 35.0 +267.0 20.0 +268.0 6.0 +269.0 11.0 +270.0 4.0 +271.0 10.0 +272.0 4.0 +273.0 9.0 +274.0 3.0 +275.0 3.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 6.0 +280.0 6.0 +281.0 7.0 +282.0 2.0 +283.0 13.0 +284.0 7.0 +285.0 14.0 +286.0 14.0 +287.0 6.0 +288.0 2.0 +289.0 1.0 +290.0 1.0 +291.0 3.0 +292.0 2.0 +293.0 3.0 +294.0 1.0 +295.0 2.0 +296.0 1.0 +297.0 11.0 +298.0 9.0 +299.0 72.0 +300.0 19.0 +301.0 5.0 +302.0 1.0 +303.0 1.0 +304.0 1.0 +305.0 8.0 +306.0 4.0 +307.0 12.0 +308.0 6.0 +309.0 3.0 +310.0 1.0 +311.0 1.0 +312.0 2.0 +313.0 2.0 +314.0 1.0 +316.0 0.0 +317.0 1.0 +318.0 1.0 +319.0 6.0 +320.0 16.0 +321.0 13.0 +322.0 10.0 +323.0 33.0 +324.0 14.0 +325.0 31.0 +326.0 10.0 +327.0 2.0 +328.0 0.0 +329.0 1.0 +330.0 0.0 +331.0 1.0 +332.0 1.0 +333.0 2.0 +334.0 7.0 +335.0 4.0 +336.0 2.0 +337.0 1.0 +338.0 1.0 +339.0 1.0 +340.0 6.0 +341.0 14.0 +342.0 5.0 +343.0 2.0 +344.0 0.0 +345.0 4.0 +346.0 2.0 +347.0 3.0 +348.0 2.0 +349.0 1.0 +350.0 0.0 +351.0 0.0 +352.0 0.0 +355.0 0.0 +357.0 1.0 +359.0 2.0 +360.0 2.0 +361.0 3.0 +362.0 2.0 +363.0 1.0 +364.0 1.0 +366.0 0.0 +367.0 0.0 +368.0 1.0 +369.0 0.0 +370.0 0.0 +372.0 0.0 +373.0 9.0 +374.0 7.0 +375.0 9.0 +376.0 21.0 +377.0 11.0 +378.0 3.0 +379.0 1.0 +380.0 0.0 +381.0 0.0 +382.0 0.0 +383.0 0.0 +385.0 0.0 +387.0 1.0 +388.0 4.0 +389.0 4.0 +390.0 3.0 +391.0 1.0 +392.0 1.0 +393.0 0.0 +394.0 1.0 +395.0 0.0 +396.0 0.0 +397.0 0.0 +398.0 1.0 +399.0 1.0 +400.0 1.0 +401.0 1.0 +402.0 3.0 +403.0 1.0 +404.0 0.0 +405.0 0.0 +409.0 0.0 +410.0 0.0 +412.0 1.0 +413.0 1.0 +414.0 5.0 +415.0 63.0 +416.0 54.0 +417.0 17.0 +418.0 4.0 +419.0 1.0 +420.0 1.0 +421.0 0.0 +422.0 0.0 +423.0 1.0 +424.0 0.0 +426.0 0.0 +429.0 8.0 +430.0 130.0 +431.0 79.0 +432.0 24.0 +433.0 6.0 +434.0 1.0 +436.0 0.0 +449.0 0.0 +451.0 1.0 +452.0 0.0 +462.0 0.0 +463.0 7.0 +464.0 5.0 +465.0 2.0 +474.0 0.0 +488.0 1.0 +489.0 2.0 +490.0 3.0 +491.0 1.0 +492.0 0.0 +504.0 5.0 +505.0 36.0 +506.0 27.0 +507.0 11.0 +508.0 3.0 +509.0 0.0 +510.0 0.0 +519.0 2.0 +520.0 8.0 +521.0 6.0 +522.0 2.0 +523.0 0.0 +559.0 0.0 + +RETENTIONINDEX: 3319.29 +INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 +INCHIKEY: HCXVJBMSMIARIN-KEJCWXRGSA-N +FORMULA: C32H56OSi +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000158_A332001-101-xxx_NA_3319,29_TRUE_VAR5_ALK_Stigmasterol (1TMS) +NUM PEAKS: 231 +70.0 38.0 +71.0 122.0 +76.0 35.0 +77.0 98.0 +79.0 244.0 +80.0 41.0 +81.0 474.0 +82.0 53.0 +83.0 1000.0 +84.0 86.0 +85.0 37.0 +86.0 4.0 +88.0 4.0 +89.0 25.0 +91.0 280.0 +92.0 46.0 +93.0 251.0 +94.0 50.0 +95.0 226.0 +96.0 54.0 +97.0 189.0 +98.0 18.0 +99.0 11.0 +101.0 23.0 +102.0 9.0 +103.0 33.0 +104.0 16.0 +105.0 273.0 +106.0 44.0 +107.0 209.0 +108.0 39.0 +109.0 115.0 +110.0 25.0 +111.0 26.0 +112.0 4.0 +113.0 8.0 +115.0 45.0 +116.0 23.0 +117.0 97.0 +118.0 29.0 +119.0 239.0 +120.0 87.0 +121.0 120.0 +122.0 23.0 +123.0 59.0 +124.0 12.0 +125.0 8.0 +126.0 4.0 +127.0 12.0 +128.0 44.0 +129.0 620.0 +130.0 94.0 +131.0 152.0 +132.0 46.0 +133.0 226.0 +134.0 41.0 +135.0 70.0 +136.0 9.0 +137.0 33.0 +138.0 8.0 +139.0 88.0 +140.0 10.0 +141.0 24.0 +142.0 22.0 +143.0 112.0 +144.0 35.0 +145.0 197.0 +146.0 42.0 +150.0 8.0 +151.0 13.0 +152.0 6.0 +153.0 8.0 +154.0 9.0 +155.0 50.0 +156.0 17.0 +157.0 78.0 +158.0 43.0 +159.0 201.0 +160.0 46.0 +161.0 83.0 +162.0 15.0 +163.0 24.0 +164.0 7.0 +165.0 14.0 +166.0 6.0 +167.0 8.0 +168.0 9.0 +169.0 37.0 +170.0 10.0 +171.0 47.0 +172.0 18.0 +173.0 84.0 +174.0 17.0 +175.0 27.0 +176.0 6.0 +177.0 12.0 +178.0 9.0 +179.0 7.0 +181.0 13.0 +182.0 11.0 +183.0 19.0 +184.0 8.0 +185.0 44.0 +186.0 14.0 +187.0 32.0 +188.0 10.0 +189.0 28.0 +190.0 7.0 +191.0 8.0 +193.0 7.0 +195.0 11.0 +196.0 12.0 +197.0 25.0 +198.0 9.0 +199.0 50.0 +200.0 15.0 +201.0 30.0 +202.0 8.0 +203.0 11.0 +205.0 6.0 +207.0 8.0 +209.0 7.0 +211.0 32.0 +212.0 13.0 +213.0 88.0 +214.0 24.0 +215.0 56.0 +216.0 14.0 +217.0 17.0 +218.0 4.0 +219.0 6.0 +221.0 4.0 +223.0 4.0 +225.0 16.0 +226.0 12.0 +227.0 28.0 +228.0 26.0 +229.0 19.0 +230.0 5.0 +231.0 7.0 +233.0 3.0 +235.0 5.0 +239.0 23.0 +240.0 15.0 +241.0 23.0 +242.0 8.0 +243.0 20.0 +244.0 5.0 +245.0 5.0 +247.0 3.0 +248.0 2.0 +249.0 3.0 +253.0 64.0 +254.0 28.0 +255.0 201.0 +256.0 42.0 +257.0 27.0 +258.0 6.0 +259.0 3.0 +267.0 18.0 +268.0 6.0 +269.0 6.0 +271.0 29.0 +272.0 7.0 +273.0 10.0 +274.0 5.0 +281.0 24.0 +282.0 32.0 +283.0 20.0 +284.0 6.0 +285.0 5.0 +286.0 2.0 +295.0 12.0 +296.0 9.0 +297.0 3.0 +299.0 3.0 +300.0 3.0 +301.0 6.0 +302.0 3.0 +303.0 4.0 +309.0 10.0 +310.0 4.0 +311.0 4.0 +313.0 3.0 +317.0 3.0 +318.0 5.0 +327.0 6.0 +329.0 8.0 +330.0 7.0 +331.0 5.0 +337.0 3.0 +342.0 8.0 +343.0 25.0 +344.0 16.0 +345.0 7.0 +346.0 3.0 +351.0 53.0 +352.0 23.0 +353.0 13.0 +354.0 32.0 +355.0 51.0 +356.0 15.0 +357.0 7.0 +358.0 3.0 +365.0 7.0 +366.0 7.0 +367.0 3.0 +371.0 4.0 +372.0 22.0 +373.0 8.0 +374.0 2.0 +379.0 53.0 +380.0 19.0 +381.0 5.0 +386.0 7.0 +387.0 4.0 +393.0 9.0 +394.0 128.0 +395.0 42.0 +396.0 8.0 +441.0 3.0 +442.0 3.0 +469.0 18.0 +470.0 7.0 +471.0 3.0 +482.0 3.0 +483.0 7.0 +484.0 91.0 +485.0 41.0 +486.0 12.0 +487.0 3.0 + +RETENTIONINDEX: 3337.7 +INCHI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N +FORMULA: C33H64O4Si3 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M001159_A333006-101-xxx_NA_3337,7_TRUE_VAR5_ALK_Chenodeoxycholic acid (3TMS) +NUM PEAKS: 386 +70.0 33.0 +71.0 41.0 +72.0 150.0 +76.0 270.0 +77.0 409.0 +78.0 76.0 +79.0 677.0 +80.0 86.0 +81.0 1000.0 +82.0 98.0 +83.0 389.0 +84.0 35.0 +85.0 176.0 +86.0 38.0 +87.0 34.0 +88.0 22.0 +89.0 94.0 +90.0 18.0 +91.0 725.0 +92.0 122.0 +93.0 821.0 +94.0 187.0 +95.0 701.0 +96.0 70.0 +97.0 95.0 +98.0 17.0 +99.0 56.0 +100.0 10.0 +101.0 158.0 +102.0 31.0 +103.0 149.0 +104.0 42.0 +105.0 813.0 +106.0 164.0 +107.0 656.0 +108.0 132.0 +109.0 320.0 +110.0 38.0 +111.0 62.0 +112.0 15.0 +113.0 57.0 +114.0 13.0 +115.0 140.0 +116.0 166.0 +117.0 922.0 +118.0 175.0 +119.0 535.0 +120.0 169.0 +121.0 419.0 +122.0 94.0 +123.0 118.0 +124.0 23.0 +125.0 51.0 +126.0 28.0 +127.0 70.0 +128.0 92.0 +129.0 994.0 +130.0 172.0 +131.0 561.0 +132.0 234.0 +133.0 530.0 +134.0 137.0 +135.0 311.0 +136.0 44.0 +137.0 49.0 +138.0 21.0 +139.0 22.0 +140.0 10.0 +141.0 85.0 +142.0 102.0 +143.0 254.0 +144.0 98.0 +145.0 617.0 +146.0 171.0 +150.0 49.0 +151.0 54.0 +152.0 25.0 +153.0 34.0 +154.0 23.0 +155.0 119.0 +156.0 54.0 +157.0 244.0 +158.0 109.0 +159.0 403.0 +160.0 214.0 +161.0 343.0 +162.0 75.0 +163.0 159.0 +164.0 28.0 +165.0 51.0 +166.0 23.0 +167.0 42.0 +168.0 66.0 +169.0 117.0 +170.0 39.0 +171.0 172.0 +172.0 72.0 +173.0 343.0 +174.0 110.0 +175.0 203.0 +176.0 50.0 +177.0 127.0 +178.0 34.0 +179.0 47.0 +180.0 14.0 +181.0 49.0 +182.0 28.0 +183.0 76.0 +184.0 26.0 +185.0 158.0 +186.0 62.0 +187.0 112.0 +188.0 33.0 +189.0 87.0 +190.0 20.0 +191.0 31.0 +192.0 10.0 +193.0 27.0 +194.0 13.0 +195.0 49.0 +196.0 19.0 +197.0 61.0 +198.0 23.0 +199.0 183.0 +200.0 113.0 +201.0 219.0 +202.0 61.0 +203.0 59.0 +204.0 25.0 +205.0 17.0 +206.0 10.0 +207.0 30.0 +208.0 12.0 +209.0 52.0 +210.0 34.0 +211.0 66.0 +212.0 39.0 +213.0 339.0 +214.0 101.0 +215.0 129.0 +216.0 42.0 +217.0 75.0 +218.0 15.0 +219.0 14.0 +220.0 6.0 +221.0 15.0 +222.0 7.0 +223.0 16.0 +224.0 10.0 +225.0 30.0 +226.0 13.0 +227.0 64.0 +228.0 84.0 +229.0 92.0 +230.0 45.0 +231.0 22.0 +232.0 5.0 +233.0 15.0 +234.0 5.0 +235.0 13.0 +236.0 5.0 +237.0 13.0 +238.0 6.0 +239.0 38.0 +240.0 14.0 +241.0 30.0 +242.0 21.0 +243.0 163.0 +244.0 40.0 +245.0 21.0 +246.0 5.0 +247.0 7.0 +248.0 4.0 +249.0 12.0 +250.0 6.0 +251.0 14.0 +252.0 7.0 +253.0 48.0 +254.0 45.0 +255.0 678.0 +256.0 154.0 +257.0 32.0 +258.0 7.0 +259.0 4.0 +260.0 2.0 +261.0 4.0 +262.0 2.0 +263.0 13.0 +264.0 7.0 +265.0 25.0 +266.0 70.0 +267.0 43.0 +268.0 13.0 +269.0 13.0 +270.0 4.0 +271.0 5.0 +272.0 2.0 +273.0 6.0 +274.0 3.0 +275.0 3.0 +276.0 2.0 +277.0 5.0 +278.0 5.0 +279.0 27.0 +280.0 10.0 +281.0 23.0 +282.0 9.0 +283.0 23.0 +284.0 10.0 +285.0 4.0 +286.0 2.0 +287.0 3.0 +288.0 2.0 +289.0 4.0 +290.0 2.0 +291.0 5.0 +292.0 8.0 +293.0 9.0 +294.0 4.0 +295.0 9.0 +296.0 11.0 +297.0 39.0 +298.0 11.0 +299.0 4.0 +300.0 1.0 +301.0 2.0 +302.0 3.0 +303.0 15.0 +304.0 7.0 +305.0 39.0 +306.0 25.0 +307.0 44.0 +308.0 12.0 +309.0 6.0 +310.0 8.0 +311.0 5.0 +312.0 2.0 +313.0 2.0 +314.0 2.0 +315.0 2.0 +316.0 1.0 +317.0 3.0 +318.0 7.0 +319.0 20.0 +320.0 39.0 +321.0 30.0 +322.0 11.0 +323.0 48.0 +324.0 14.0 +325.0 4.0 +326.0 1.0 +327.0 2.0 +328.0 1.0 +329.0 2.0 +330.0 2.0 +331.0 3.0 +332.0 7.0 +333.0 7.0 +334.0 5.0 +335.0 4.0 +336.0 2.0 +337.0 4.0 +338.0 11.0 +339.0 18.0 +340.0 7.0 +341.0 3.0 +342.0 1.0 +343.0 2.0 +344.0 4.0 +345.0 42.0 +346.0 17.0 +347.0 9.0 +348.0 3.0 +349.0 1.0 +350.0 1.0 +351.0 1.0 +352.0 1.0 +353.0 1.0 +354.0 1.0 +355.0 3.0 +356.0 2.0 +357.0 3.0 +358.0 2.0 +359.0 3.0 +360.0 2.0 +361.0 3.0 +362.0 2.0 +363.0 1.0 +364.0 1.0 +365.0 1.0 +366.0 1.0 +367.0 1.0 +368.0 1.0 +369.0 1.0 +370.0 1.0 +371.0 5.0 +372.0 5.0 +373.0 7.0 +374.0 13.0 +375.0 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InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +INCHIKEY: OSELKOCHBMDKEJ-JUGJNGJRSA-N +FORMULA: C32H56OSi +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000308_A336003-101-xxx_NA_3385,59_TRUE_VAR5_ALK_Fucosterol (1TMS) +NUM PEAKS: 341 +70.0 71.0 +71.0 80.0 +72.0 21.0 +76.0 59.0 +77.0 168.0 +78.0 37.0 +79.0 402.0 +80.0 51.0 +81.0 596.0 +82.0 69.0 +83.0 373.0 +84.0 71.0 +85.0 61.0 +86.0 9.0 +87.0 12.0 +88.0 8.0 +89.0 37.0 +90.0 8.0 +91.0 449.0 +92.0 78.0 +93.0 412.0 +94.0 81.0 +95.0 495.0 +96.0 46.0 +97.0 262.0 +98.0 34.0 +99.0 31.0 +100.0 3.0 +101.0 45.0 +102.0 10.0 +103.0 56.0 +104.0 24.0 +105.0 458.0 +106.0 89.0 +107.0 395.0 +108.0 71.0 +109.0 252.0 +110.0 41.0 +111.0 94.0 +112.0 10.0 +113.0 19.0 +114.0 4.0 +115.0 81.0 +116.0 29.0 +117.0 152.0 +118.0 52.0 +119.0 452.0 +120.0 168.0 +121.0 286.0 +122.0 49.0 +123.0 116.0 +124.0 18.0 +125.0 34.0 +126.0 6.0 +127.0 22.0 +128.0 53.0 +129.0 1000.0 +130.0 170.0 +131.0 247.0 +132.0 78.0 +133.0 239.0 +134.0 56.0 +135.0 145.0 +136.0 27.0 +137.0 67.0 +138.0 16.0 +139.0 44.0 +140.0 7.0 +141.0 38.0 +142.0 34.0 +143.0 188.0 +144.0 67.0 +145.0 280.0 +146.0 75.0 +150.0 11.0 +151.0 26.0 +152.0 10.0 +153.0 16.0 +154.0 9.0 +155.0 68.0 +156.0 37.0 +157.0 110.0 +158.0 97.0 +159.0 234.0 +160.0 91.0 +161.0 157.0 +162.0 32.0 +163.0 67.0 +164.0 12.0 +165.0 25.0 +166.0 10.0 +167.0 14.0 +168.0 15.0 +169.0 65.0 +170.0 20.0 +171.0 81.0 +172.0 52.0 +173.0 119.0 +174.0 44.0 +175.0 73.0 +176.0 17.0 +177.0 32.0 +178.0 9.0 +179.0 16.0 +180.0 8.0 +181.0 23.0 +182.0 18.0 +183.0 33.0 +184.0 15.0 +185.0 61.0 +186.0 25.0 +187.0 54.0 +188.0 24.0 +189.0 48.0 +190.0 11.0 +191.0 23.0 +192.0 3.0 +193.0 12.0 +194.0 7.0 +195.0 21.0 +196.0 23.0 +197.0 43.0 +198.0 20.0 +199.0 61.0 +200.0 25.0 +201.0 46.0 +202.0 15.0 +203.0 33.0 +204.0 10.0 +205.0 8.0 +206.0 5.0 +207.0 39.0 +208.0 9.0 +209.0 11.0 +210.0 4.0 +211.0 115.0 +212.0 39.0 +213.0 100.0 +214.0 40.0 +215.0 48.0 +216.0 12.0 +217.0 41.0 +218.0 10.0 +219.0 10.0 +220.0 5.0 +221.0 8.0 +222.0 5.0 +223.0 7.0 +224.0 1.0 +225.0 26.0 +226.0 22.0 +227.0 54.0 +228.0 39.0 +229.0 41.0 +230.0 9.0 +231.0 18.0 +232.0 6.0 +233.0 9.0 +234.0 6.0 +235.0 7.0 +236.0 4.0 +237.0 4.0 +238.0 1.0 +239.0 26.0 +240.0 17.0 +241.0 21.0 +242.0 10.0 +243.0 38.0 +244.0 10.0 +245.0 12.0 +246.0 4.0 +247.0 6.0 +248.0 7.0 +249.0 4.0 +250.0 5.0 +251.0 4.0 +252.0 2.0 +253.0 88.0 +254.0 33.0 +255.0 68.0 +256.0 37.0 +257.0 100.0 +258.0 24.0 +259.0 10.0 +260.0 2.0 +261.0 4.0 +262.0 2.0 +263.0 3.0 +265.0 1.0 +266.0 3.0 +267.0 18.0 +268.0 11.0 +269.0 9.0 +270.0 8.0 +271.0 15.0 +272.0 6.0 +273.0 19.0 +274.0 5.0 +275.0 2.0 +276.0 1.0 +277.0 1.0 +278.0 1.0 +279.0 2.0 +280.0 5.0 +281.0 155.0 +282.0 47.0 +283.0 18.0 +284.0 6.0 +285.0 7.0 +286.0 2.0 +287.0 3.0 +288.0 2.0 +289.0 3.0 +290.0 2.0 +291.0 2.0 +292.0 3.0 +293.0 1.0 +294.0 6.0 +295.0 9.0 +296.0 258.0 +297.0 66.0 +298.0 12.0 +299.0 4.0 +300.0 4.0 +301.0 13.0 +302.0 8.0 +303.0 8.0 +304.0 8.0 +305.0 2.0 +306.0 1.0 +307.0 4.0 +308.0 3.0 +309.0 4.0 +310.0 3.0 +311.0 1.0 +312.0 2.0 +313.0 4.0 +314.0 1.0 +315.0 3.0 +316.0 1.0 +317.0 4.0 +318.0 6.0 +319.0 4.0 +320.0 3.0 +321.0 5.0 +322.0 4.0 +323.0 1.0 +324.0 1.0 +325.0 3.0 +326.0 1.0 +327.0 9.0 +328.0 6.0 +329.0 4.0 +330.0 5.0 +331.0 2.0 +332.0 1.0 +333.0 4.0 +334.0 3.0 +335.0 3.0 +336.0 1.0 +337.0 4.0 +338.0 2.0 +339.0 2.0 +340.0 1.0 +341.0 4.0 +342.0 13.0 +343.0 34.0 +344.0 18.0 +345.0 6.0 +346.0 2.0 +347.0 1.0 +348.0 3.0 +351.0 3.0 +352.0 7.0 +353.0 10.0 +354.0 17.0 +355.0 54.0 +356.0 20.0 +357.0 6.0 +358.0 3.0 +359.0 1.0 +361.0 7.0 +362.0 4.0 +363.0 3.0 +364.0 5.0 +365.0 2.0 +366.0 4.0 +367.0 3.0 +368.0 1.0 +369.0 0.0 +370.0 3.0 +371.0 55.0 +372.0 30.0 +373.0 11.0 +374.0 4.0 +375.0 0.0 +376.0 3.0 +377.0 5.0 +378.0 3.0 +379.0 40.0 +380.0 16.0 +381.0 4.0 +382.0 1.0 +384.0 3.0 +385.0 6.0 +386.0 257.0 +387.0 89.0 +388.0 29.0 +389.0 7.0 +390.0 2.0 +393.0 5.0 +394.0 40.0 +395.0 19.0 +396.0 4.0 +397.0 0.0 +399.0 4.0 +413.0 3.0 +415.0 3.0 +427.0 2.0 +428.0 1.0 +429.0 0.0 +441.0 3.0 +442.0 2.0 +444.0 2.0 +449.0 3.0 +451.0 1.0 +453.0 3.0 +455.0 3.0 +456.0 3.0 +467.0 0.0 +468.0 1.0 +469.0 24.0 +470.0 14.0 +471.0 7.0 +472.0 1.0 +482.0 8.0 +483.0 9.0 +484.0 40.0 +485.0 24.0 +486.0 9.0 +487.0 4.0 + +RETENTIONINDEX: 3350.64 +INCHI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 +INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N +FORMULA: C51H120O16Si11 +COMMENT: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000049_A337002-101-xxx_NA_3350,64_TRUE_VAR5_ALK_Raffinose (11TMS) +NUM PEAKS: 159 +71.0 25.0 +72.0 34.0 +76.0 23.0 +77.0 35.0 +81.0 88.0 +82.0 11.0 +83.0 24.0 +85.0 29.0 +87.0 13.0 +89.0 27.0 +95.0 11.0 +97.0 19.0 +99.0 18.0 +101.0 48.0 +102.0 18.0 +103.0 558.0 +104.0 57.0 +105.0 30.0 +109.0 40.0 +111.0 18.0 +113.0 25.0 +114.0 8.0 +115.0 25.0 +116.0 26.0 +117.0 122.0 +118.0 13.0 +119.0 16.0 +127.0 20.0 +128.0 6.0 +129.0 625.0 +130.0 82.0 +131.0 86.0 +132.0 12.0 +133.0 106.0 +134.0 16.0 +135.0 14.0 +139.0 14.0 +140.0 4.0 +141.0 23.0 +142.0 23.0 +143.0 87.0 +144.0 13.0 +145.0 28.0 +150.0 9.0 +151.0 9.0 +153.0 16.0 +154.0 6.0 +155.0 80.0 +156.0 17.0 +157.0 94.0 +158.0 15.0 +159.0 13.0 +161.0 20.0 +163.0 17.0 +167.0 8.0 +169.0 430.0 +170.0 66.0 +171.0 51.0 +172.0 8.0 +173.0 18.0 +174.0 4.0 +175.0 14.0 +177.0 19.0 +181.0 9.0 +182.0 4.0 +183.0 30.0 +185.0 8.0 +187.0 8.0 +189.0 96.0 +190.0 28.0 +191.0 182.0 +192.0 35.0 +193.0 21.0 +199.0 21.0 +200.0 3.0 +201.0 9.0 +202.0 4.0 +203.0 44.0 +204.0 652.0 +205.0 169.0 +206.0 64.0 +207.0 38.0 +209.0 5.0 +215.0 29.0 +217.0 866.0 +218.0 199.0 +219.0 91.0 +220.0 17.0 +221.0 35.0 +222.0 8.0 +223.0 5.0 +227.0 9.0 +229.0 41.0 +230.0 59.0 +231.0 50.0 +232.0 17.0 +233.0 15.0 +234.0 5.0 +235.0 3.0 +241.0 10.0 +243.0 171.0 +244.0 46.0 +245.0 49.0 +246.0 13.0 +247.0 13.0 +248.0 4.0 +255.0 6.0 +257.0 46.0 +258.0 12.0 +259.0 24.0 +260.0 6.0 +263.0 4.0 +265.0 8.0 +271.0 187.0 +272.0 46.0 +273.0 36.0 +274.0 7.0 +275.0 6.0 +278.0 3.0 +289.0 17.0 +291.0 25.0 +292.0 8.0 +293.0 9.0 +294.0 3.0 +303.0 6.0 +304.0 6.0 +305.0 33.0 +306.0 16.0 +307.0 8.0 +317.0 17.0 +318.0 9.0 +319.0 71.0 +320.0 31.0 +321.0 12.0 +322.0 4.0 +331.0 33.0 +332.0 15.0 +333.0 14.0 +334.0 4.0 +345.0 8.0 +347.0 7.0 +360.0 33.0 +361.0 1000.0 +362.0 336.0 +363.0 164.0 +364.0 39.0 +365.0 11.0 +435.0 4.0 +436.0 16.0 +437.0 181.0 +438.0 78.0 +439.0 42.0 +440.0 12.0 +441.0 3.0 +450.0 16.0 +451.0 109.0 +452.0 50.0 +453.0 24.0 +454.0 7.0 + +RETENTIONINDEX: 3385.83 +INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N +FORMULA: C32H58OSi +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000183_A338002-101-xxx_NA_3385,83_TRUE_VAR5_ALK_Sitosterol, beta- (1TMS) +NUM PEAKS: 216 +71.0 298.0 +72.0 32.0 +76.0 45.0 +77.0 101.0 +79.0 266.0 +81.0 434.0 +82.0 39.0 +83.0 150.0 +84.0 18.0 +85.0 239.0 +86.0 16.0 +87.0 6.0 +89.0 28.0 +91.0 308.0 +92.0 59.0 +93.0 284.0 +94.0 58.0 +95.0 442.0 +96.0 37.0 +97.0 120.0 +99.0 58.0 +101.0 37.0 +103.0 38.0 +104.0 22.0 +105.0 346.0 +106.0 71.0 +107.0 344.0 +108.0 65.0 +109.0 221.0 +110.0 29.0 +111.0 98.0 +112.0 8.0 +113.0 22.0 +115.0 58.0 +116.0 28.0 +117.0 131.0 +118.0 46.0 +119.0 339.0 +120.0 173.0 +121.0 324.0 +122.0 51.0 +123.0 100.0 +124.0 13.0 +125.0 43.0 +127.0 24.0 +129.0 1000.0 +130.0 166.0 +131.0 212.0 +132.0 63.0 +133.0 222.0 +134.0 55.0 +135.0 150.0 +136.0 30.0 +137.0 51.0 +138.0 9.0 +139.0 21.0 +141.0 29.0 +143.0 179.0 +144.0 47.0 +145.0 317.0 +146.0 83.0 +150.0 15.0 +151.0 33.0 +152.0 8.0 +153.0 14.0 +155.0 80.0 +156.0 19.0 +157.0 85.0 +158.0 42.0 +159.0 214.0 +160.0 140.0 +161.0 161.0 +162.0 37.0 +163.0 122.0 +164.0 18.0 +165.0 26.0 +166.0 5.0 +167.0 9.0 +168.0 12.0 +169.0 33.0 +170.0 10.0 +171.0 56.0 +172.0 19.0 +173.0 117.0 +174.0 37.0 +175.0 66.0 +176.0 9.0 +177.0 61.0 +178.0 13.0 +179.0 20.0 +181.0 22.0 +182.0 13.0 +183.0 18.0 +185.0 48.0 +186.0 15.0 +187.0 36.0 +189.0 54.0 +190.0 8.0 +191.0 27.0 +193.0 15.0 +194.0 6.0 +195.0 14.0 +196.0 15.0 +197.0 24.0 +199.0 49.0 +200.0 21.0 +201.0 43.0 +203.0 68.0 +204.0 13.0 +205.0 15.0 +207.0 18.0 +208.0 5.0 +209.0 8.0 +211.0 9.0 +213.0 98.0 +214.0 30.0 +215.0 50.0 +216.0 9.0 +217.0 72.0 +218.0 11.0 +219.0 13.0 +221.0 17.0 +222.0 5.0 +223.0 3.0 +225.0 6.0 +227.0 24.0 +228.0 20.0 +229.0 27.0 +230.0 5.0 +231.0 16.0 +232.0 3.0 +233.0 19.0 +234.0 16.0 +235.0 15.0 +236.0 4.0 +239.0 10.0 +241.0 20.0 +242.0 7.0 +243.0 9.0 +245.0 27.0 +247.0 29.0 +248.0 9.0 +249.0 7.0 +250.0 8.0 +251.0 4.0 +253.0 15.0 +255.0 139.0 +256.0 29.0 +257.0 8.0 +259.0 31.0 +261.0 29.0 +262.0 7.0 +267.0 3.0 +269.0 6.0 +271.0 4.0 +273.0 19.0 +274.0 16.0 +275.0 89.0 +276.0 18.0 +277.0 3.0 +283.0 16.0 +284.0 6.0 +285.0 4.0 +287.0 22.0 +288.0 16.0 +289.0 10.0 +290.0 4.0 +291.0 6.0 +297.0 4.0 +299.0 3.0 +301.0 15.0 +302.0 18.0 +303.0 31.0 +304.0 9.0 +311.0 3.0 +313.0 4.0 +314.0 3.0 +315.0 7.0 +316.0 4.0 +325.0 4.0 +327.0 7.0 +329.0 32.0 +330.0 9.0 +339.0 9.0 +340.0 3.0 +341.0 10.0 +342.0 9.0 +343.0 9.0 +345.0 7.0 +353.0 12.0 +354.0 25.0 +355.0 30.0 +356.0 96.0 +357.0 365.0 +358.0 102.0 +359.0 15.0 +367.0 16.0 +368.0 21.0 +369.0 8.0 +370.0 10.0 +381.0 168.0 +382.0 48.0 +383.0 10.0 +396.0 364.0 +397.0 125.0 +398.0 20.0 +399.0 3.0 +444.0 4.0 +471.0 48.0 +472.0 20.0 +473.0 7.0 +484.0 6.0 +486.0 151.0 +487.0 60.0 +488.0 16.0 +489.0 6.0 + +RETENTIONINDEX: 3361.26 +INCHI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11?,12+,13-,14+,15+,16-,17-,18+/m1/s1 +INCHIKEY: VAWYEUIPHLMNNF-CMCDSJAFSA-N +FORMULA: C51H120O16Si11 +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000814_A340003-101-xxx_NA_3361,26_TRUE_VAR5_ALK_Kestose, 1- (11TMS) +NUM PEAKS: 404 +70.0 8.0 +71.0 39.0 +72.0 26.0 +76.0 28.0 +77.0 28.0 +78.0 2.0 +79.0 17.0 +80.0 2.0 +81.0 62.0 +82.0 7.0 +83.0 27.0 +84.0 4.0 +85.0 40.0 +86.0 3.0 +87.0 13.0 +88.0 12.0 +89.0 29.0 +90.0 4.0 +91.0 4.0 +92.0 1.0 +93.0 2.0 +94.0 2.0 +95.0 5.0 +96.0 2.0 +97.0 18.0 +98.0 3.0 +99.0 25.0 +100.0 3.0 +101.0 40.0 +102.0 31.0 +103.0 552.0 +104.0 56.0 +105.0 26.0 +106.0 2.0 +107.0 2.0 +108.0 1.0 +109.0 33.0 +110.0 3.0 +111.0 15.0 +112.0 3.0 +113.0 32.0 +114.0 5.0 +115.0 25.0 +116.0 17.0 +117.0 112.0 +118.0 12.0 +119.0 14.0 +120.0 1.0 +121.0 2.0 +123.0 1.0 +124.0 1.0 +125.0 5.0 +126.0 2.0 +127.0 26.0 +128.0 6.0 +129.0 432.0 +130.0 69.0 +131.0 72.0 +132.0 10.0 +133.0 94.0 +134.0 13.0 +135.0 11.0 +136.0 1.0 +137.0 1.0 +138.0 0.0 +139.0 11.0 +140.0 6.0 +141.0 24.0 +142.0 37.0 +143.0 80.0 +144.0 12.0 +145.0 30.0 +146.0 4.0 +150.0 9.0 +151.0 8.0 +152.0 2.0 +153.0 14.0 +154.0 10.0 +155.0 59.0 +156.0 12.0 +157.0 85.0 +158.0 12.0 +159.0 12.0 +160.0 2.0 +161.0 9.0 +162.0 2.0 +163.0 13.0 +164.0 2.0 +165.0 2.0 +166.0 1.0 +167.0 10.0 +168.0 3.0 +169.0 396.0 +170.0 61.0 +171.0 36.0 +172.0 5.0 +173.0 25.0 +174.0 4.0 +175.0 11.0 +176.0 2.0 +177.0 17.0 +178.0 3.0 +179.0 3.0 +180.0 1.0 +181.0 10.0 +182.0 5.0 +183.0 38.0 +184.0 6.0 +185.0 22.0 +186.0 4.0 +187.0 7.0 +188.0 2.0 +189.0 73.0 +190.0 16.0 +191.0 138.0 +192.0 26.0 +193.0 16.0 +194.0 2.0 +195.0 4.0 +196.0 1.0 +197.0 4.0 +198.0 2.0 +199.0 19.0 +200.0 3.0 +201.0 9.0 +202.0 4.0 +203.0 26.0 +204.0 76.0 +205.0 48.0 +206.0 12.0 +207.0 22.0 +208.0 2.0 +209.0 2.0 +210.0 1.0 +211.0 2.0 +212.0 1.0 +213.0 2.0 +214.0 1.0 +215.0 32.0 +216.0 10.0 +217.0 1000.0 +218.0 223.0 +219.0 109.0 +220.0 19.0 +221.0 26.0 +222.0 5.0 +223.0 4.0 +224.0 1.0 +225.0 1.0 +226.0 1.0 +227.0 7.0 +228.0 3.0 +229.0 37.0 +230.0 115.0 +231.0 58.0 +232.0 21.0 +233.0 21.0 +234.0 6.0 +235.0 3.0 +236.0 1.0 +237.0 1.0 +238.0 0.0 +239.0 3.0 +240.0 1.0 +241.0 9.0 +242.0 4.0 +243.0 118.0 +244.0 32.0 +245.0 36.0 +246.0 11.0 +247.0 12.0 +248.0 3.0 +249.0 2.0 +250.0 1.0 +251.0 3.0 +252.0 1.0 +253.0 1.0 +254.0 1.0 +255.0 8.0 +256.0 4.0 +257.0 48.0 +258.0 12.0 +259.0 23.0 +260.0 6.0 +261.0 4.0 +262.0 2.0 +263.0 6.0 +264.0 2.0 +265.0 3.0 +266.0 1.0 +267.0 1.0 +268.0 1.0 +269.0 2.0 +270.0 2.0 +271.0 166.0 +272.0 43.0 +273.0 32.0 +274.0 7.0 +275.0 5.0 +276.0 2.0 +277.0 3.0 +278.0 2.0 +279.0 2.0 +280.0 1.0 +281.0 5.0 +283.0 2.0 +284.0 1.0 +285.0 6.0 +286.0 2.0 +287.0 5.0 +288.0 4.0 +289.0 6.0 +290.0 2.0 +291.0 12.0 +292.0 4.0 +293.0 5.0 +294.0 2.0 +295.0 1.0 +296.0 0.0 +297.0 1.0 +298.0 1.0 +299.0 1.0 +300.0 0.0 +301.0 3.0 +302.0 1.0 +303.0 4.0 +304.0 3.0 +305.0 18.0 +306.0 7.0 +307.0 5.0 +308.0 1.0 +309.0 1.0 +310.0 0.0 +311.0 1.0 +312.0 0.0 +313.0 1.0 +315.0 1.0 +316.0 1.0 +317.0 5.0 +318.0 3.0 +319.0 42.0 +320.0 20.0 +321.0 9.0 +322.0 3.0 +323.0 1.0 +324.0 0.0 +325.0 1.0 +326.0 1.0 +327.0 1.0 +328.0 0.0 +329.0 1.0 +330.0 1.0 +331.0 24.0 +332.0 10.0 +333.0 6.0 +334.0 2.0 +335.0 1.0 +336.0 1.0 +337.0 1.0 +338.0 0.0 +339.0 0.0 +343.0 1.0 +344.0 0.0 +345.0 5.0 +346.0 2.0 +347.0 5.0 +348.0 2.0 +349.0 2.0 +350.0 1.0 +351.0 1.0 +352.0 0.0 +353.0 0.0 +354.0 1.0 +355.0 1.0 +356.0 1.0 +357.0 3.0 +358.0 4.0 +359.0 4.0 +360.0 10.0 +361.0 575.0 +362.0 206.0 +363.0 104.0 +364.0 26.0 +365.0 7.0 +366.0 2.0 +367.0 1.0 +368.0 0.0 +369.0 0.0 +370.0 0.0 +371.0 0.0 +373.0 1.0 +374.0 1.0 +375.0 1.0 +377.0 1.0 +378.0 0.0 +379.0 2.0 +380.0 1.0 +381.0 1.0 +382.0 0.0 +383.0 0.0 +384.0 0.0 +385.0 1.0 +386.0 0.0 +387.0 1.0 +391.0 1.0 +393.0 0.0 +394.0 0.0 +395.0 0.0 +396.0 0.0 +397.0 1.0 +398.0 1.0 +399.0 1.0 +400.0 1.0 +401.0 1.0 +402.0 1.0 +403.0 1.0 +404.0 1.0 +405.0 1.0 +406.0 1.0 +407.0 1.0 +408.0 1.0 +409.0 1.0 +410.0 0.0 +411.0 1.0 +412.0 0.0 +413.0 1.0 +414.0 1.0 +415.0 2.0 +416.0 1.0 +417.0 1.0 +418.0 1.0 +419.0 1.0 +420.0 1.0 +421.0 1.0 +422.0 1.0 +423.0 1.0 +424.0 0.0 +425.0 0.0 +426.0 0.0 +427.0 1.0 +429.0 0.0 +430.0 0.0 +431.0 0.0 +432.0 0.0 +433.0 0.0 +434.0 1.0 +435.0 2.0 +436.0 5.0 +437.0 96.0 +438.0 39.0 +439.0 21.0 +440.0 6.0 +441.0 2.0 +442.0 0.0 +443.0 0.0 +444.0 0.0 +447.0 1.0 +448.0 1.0 +449.0 2.0 +450.0 7.0 +451.0 83.0 +452.0 36.0 +453.0 19.0 +454.0 5.0 +455.0 2.0 +456.0 0.0 +457.0 0.0 +459.0 0.0 +462.0 0.0 +463.0 1.0 +464.0 1.0 +465.0 1.0 +466.0 0.0 +467.0 0.0 +469.0 1.0 +470.0 0.0 +471.0 0.0 +475.0 1.0 +476.0 0.0 +477.0 0.0 +478.0 0.0 +500.0 0.0 +504.0 0.0 +505.0 0.0 +509.0 1.0 +511.0 0.0 +514.0 0.0 +517.0 0.0 +529.0 0.0 +530.0 0.0 +531.0 0.0 +539.0 1.0 +540.0 0.0 +541.0 0.0 +543.0 0.0 +544.0 0.0 +558.0 0.0 +559.0 1.0 +560.0 1.0 +561.0 0.0 +565.0 0.0 +590.0 0.0 +595.0 0.0 +596.0 0.0 + +RETENTIONINDEX: 3381.36 +INCHI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 +INCHIKEY: ODEHMIGXGLNAKK-OESPXIITSA-N +FORMULA: C51H120O16Si11 +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M000815_A341001-101-xxx_NA_3381,36_PRED_VAR5_ALK_Kestose, 6- (11TMS) +NUM PEAKS: 45 +103.0 137.0 +117.0 32.0 +129.0 134.0 +130.0 16.0 +131.0 17.0 +142.0 14.0 +155.0 19.0 +156.0 13.0 +157.0 21.0 +169.0 115.0 +189.0 31.0 +191.0 58.0 +204.0 41.0 +205.0 27.0 +207.0 15.0 +215.0 29.0 +217.0 763.0 +218.0 152.0 +219.0 69.0 +220.0 15.0 +229.0 21.0 +230.0 70.0 +231.0 28.0 +243.0 71.0 +244.0 16.0 +245.0 22.0 +257.0 30.0 +271.0 139.0 +272.0 36.0 +273.0 18.0 +281.0 11.0 +305.0 20.0 +319.0 38.0 +320.0 13.0 +331.0 22.0 +361.0 1000.0 +362.0 296.0 +363.0 147.0 +364.0 32.0 +437.0 60.0 +438.0 26.0 +450.0 16.0 +451.0 154.0 +452.0 61.0 +453.0 35.0 + +RETENTIONINDEX: 3433.19 +INCHI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 +INCHIKEY: QWIZNVHXZXRPDR-UHFFFAOYSA-N +FORMULA: C51H120O16Si11 +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +NAME: M999999_A346001-101-xxx_NA_3433,19_TRUE_VAR5_ALK_Melezitose (11TMS) +NUM PEAKS: 205 +70.0 13.0 +71.0 30.0 +72.0 48.0 +76.0 26.0 +77.0 37.0 +78.0 29.0 +79.0 14.0 +80.0 4.0 +81.0 123.0 +82.0 11.0 +83.0 25.0 +84.0 7.0 +85.0 26.0 +86.0 6.0 +87.0 21.0 +88.0 14.0 +89.0 47.0 +90.0 5.0 +91.0 9.0 +94.0 7.0 +95.0 10.0 +97.0 28.0 +98.0 5.0 +99.0 21.0 +100.0 5.0 +101.0 60.0 +102.0 17.0 +103.0 958.0 +104.0 87.0 +105.0 45.0 +106.0 4.0 +107.0 7.0 +109.0 60.0 +110.0 7.0 +111.0 24.0 +112.0 5.0 +113.0 35.0 +114.0 9.0 +115.0 28.0 +116.0 36.0 +117.0 209.0 +118.0 24.0 +119.0 22.0 +121.0 6.0 +125.0 14.0 +126.0 5.0 +127.0 31.0 +128.0 9.0 +129.0 568.0 +130.0 73.0 +131.0 105.0 +132.0 20.0 +133.0 143.0 +134.0 21.0 +135.0 17.0 +139.0 21.0 +140.0 8.0 +141.0 23.0 +142.0 21.0 +143.0 107.0 +144.0 18.0 +145.0 45.0 +146.0 9.0 +150.0 14.0 +151.0 14.0 +152.0 7.0 +153.0 28.0 +154.0 14.0 +155.0 92.0 +156.0 19.0 +157.0 106.0 +158.0 17.0 +159.0 18.0 +160.0 7.0 +161.0 15.0 +163.0 26.0 +164.0 5.0 +167.0 17.0 +168.0 10.0 +169.0 754.0 +170.0 101.0 +171.0 61.0 +172.0 10.0 +173.0 48.0 +174.0 9.0 +175.0 19.0 +176.0 10.0 +177.0 20.0 +179.0 16.0 +181.0 12.0 +182.0 10.0 +183.0 54.0 +184.0 17.0 +185.0 18.0 +186.0 8.0 +187.0 8.0 +189.0 130.0 +190.0 34.0 +191.0 249.0 +192.0 42.0 +193.0 28.0 +194.0 8.0 +195.0 6.0 +197.0 10.0 +199.0 30.0 +200.0 5.0 +201.0 13.0 +202.0 16.0 +203.0 55.0 +204.0 533.0 +205.0 158.0 +206.0 58.0 +207.0 64.0 +208.0 7.0 +209.0 12.0 +211.0 10.0 +213.0 6.0 +215.0 36.0 +216.0 16.0 +217.0 676.0 +218.0 170.0 +219.0 80.0 +220.0 17.0 +221.0 44.0 +222.0 11.0 +223.0 10.0 +227.0 12.0 +228.0 5.0 +229.0 40.0 +230.0 41.0 +231.0 60.0 +232.0 20.0 +233.0 35.0 +234.0 11.0 +235.0 6.0 +239.0 6.0 +241.0 20.0 +242.0 11.0 +243.0 187.0 +244.0 48.0 +245.0 49.0 +246.0 13.0 +247.0 22.0 +248.0 5.0 +249.0 5.0 +255.0 14.0 +256.0 6.0 +257.0 50.0 +258.0 18.0 +259.0 28.0 +260.0 8.0 +261.0 9.0 +263.0 12.0 +264.0 8.0 +265.0 9.0 +270.0 6.0 +271.0 259.0 +272.0 85.0 +273.0 49.0 +274.0 13.0 +275.0 7.0 +278.0 5.0 +287.0 6.0 +289.0 28.0 +291.0 32.0 +292.0 13.0 +293.0 14.0 +294.0 5.0 +304.0 9.0 +305.0 34.0 +306.0 17.0 +307.0 10.0 +308.0 6.0 +313.0 5.0 +317.0 16.0 +318.0 8.0 +319.0 58.0 +320.0 31.0 +321.0 14.0 +322.0 5.0 +331.0 47.0 +332.0 20.0 +333.0 13.0 +334.0 5.0 +345.0 16.0 +346.0 5.0 +347.0 9.0 +359.0 22.0 +360.0 48.0 +361.0 1000.0 +362.0 361.0 +363.0 179.0 +364.0 43.0 +365.0 23.0 +366.0 11.0 +379.0 6.0 +393.0 5.0 +407.0 8.0 +435.0 8.0 +436.0 6.0 +450.0 7.0 +451.0 34.0 +452.0 18.0 +453.0 10.0 +454.0 4.0 + diff --git a/msfinder_workflow/golm_workflow_testdata/workflow_output.msp b/msfinder_workflow/golm_workflow_testdata/workflow_output.msp new file mode 100644 index 0000000..0e084c3 --- /dev/null +++ b/msfinder_workflow/golm_workflow_testdata/workflow_output.msp @@ -0,0 +1,21075 @@ +NAME: M000026_A110001-101-xxx_NA_1088,46_TRUE_VAR5_ALK_Alanine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1088.46 +PRECURSORMZ: 233.459451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H23NO2Si2 +INCHIKEY: QNAYBMKLOCPYGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +SMILES: CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 15 +70.005479 20.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.02058 30.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +77.026549 34.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +86.01565 25.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +88.0313 11.0 "Theoretical m/z 88.0313, Mass diff 0.031 (0 ppm), Formula C7H4" +94.041865 21.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +100.052429 66.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 37.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +116.050024 1000.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +128.050024 13.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 12.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 20.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 23.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +190.014442 44.0 "Theoretical m/z 190.014442, Mass diff 0.014 (0 ppm), Formula C8H8NOSi2" +218.009357 18.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" + +NAME: M000887_A110005-101-xxx_NA_1104,52_TRUE_VAR5_ALK_Acetoacetic acid (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1104.52 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: WDJHALXBUFZDSR-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) +SMILES: CC(=O)CC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 24 +70.004935 30.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CCC=O, Annotation [C3H4O2-2H]+, Rule of HR False" +72.020585 123.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=CCC=O, Annotation [C3H4O2]+, Rule of HR False" +76.0313 46.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 23.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +82.065674 124.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028408 13.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCC(=O)C, Annotation [C4H6O2-H]+, Rule of HR True" +85.999846 24.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3-2H]+, Rule of HR False" +88.015496 32.0 "Theoretical m/z 88.015496, Mass diff 0.016 (176.09 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3]+, Rule of HR False" +89.023321 1000.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3+H]+, Rule of HR True" +98.060589 46.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +101.023869 52.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +103.038969 25.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3+H]+, Rule of HR True" +112.016044 136.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 138.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.047344 45.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 89.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +131.058243 26.0 "Theoretical m/z 131.058243, Mass diff 0.058 (0 ppm), Formula C5H9NO3" +133.028954 17.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.066068 24.0 "Theoretical m/z 144.066068, Mass diff 0.066 (0 ppm), Formula C6H10NO3" +146.024203 10.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.078644 108.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +172.097368 74.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +187.980394 28.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" +203.09777 80.0 "Theoretical m/z 203.09777, Mass diff 0.097 (0 ppm), Formula C8H17NO3Si" + +NAME: M000887_A112001-101-xxx_NA_1123,54_TRUE_VAR5_ALK_Acetoacetic acid (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1123.54 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: WDJHALXBUFZDSR-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) +SMILES: CC(=O)CC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 28 +70.004935 37.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CCC=O, Annotation [C3H4O2-2H]+, Rule of HR False" +72.020585 167.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=CCC=O, Annotation [C3H4O2]+, Rule of HR False" +76.0313 73.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 32.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +82.065674 96.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028408 26.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCC(=O)C, Annotation [C4H6O2-H]+, Rule of HR True" +85.999846 49.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3-2H]+, Rule of HR False" +88.015496 68.0 "Theoretical m/z 88.015496, Mass diff 0.016 (176.09 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3]+, Rule of HR False" +89.023321 1000.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3+H]+, Rule of HR True" +94.041865 11.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +97.028954 12.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +98.060589 47.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 22.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.023869 89.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +103.038969 67.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3+H]+, Rule of HR True" +112.016044 13.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +113.060255 85.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 201.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.047344 314.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.013304 14.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +130.029289 12.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.058243 31.0 "Theoretical m/z 131.058243, Mass diff 0.058 (0 ppm), Formula C5H9NO3" +133.028954 19.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.066068 55.0 "Theoretical m/z 144.066068, Mass diff 0.066 (0 ppm), Formula C6H10NO3" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +172.097368 95.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +187.980394 280.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" +203.09777 123.0 "Theoretical m/z 203.09777, Mass diff 0.097 (0 ppm), Formula C8H17NO3Si" + +NAME: M000518_A113004-101-xxx_NA_1125,98_TRUE_VAR5_ALK_Sarcosine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1125.98 +PRECURSORMZ: 233.459451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H23NO2Si2 +INCHIKEY: FSYKKLYZXJSNPZ-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +SMILES: C[NH2+]CC(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 11 +72.044394 16.0 "Theoretical m/z 72.044394, Mass diff 0.044 (616.58 ppm), SMILES O=CC[N+]C, Annotation [C3H8NO-2H]+, Rule of HR False" +86.01565 28.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +100.052429 12.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.039125 12.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +116.050024 1000.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +131.04969 16.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 18.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 12.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +190.014442 51.0 "Theoretical m/z 190.014442, Mass diff 0.014 (0 ppm), Formula C8H8NOSi2" +218.009357 28.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +233.126732 15.0 "Theoretical m/z 233.126732, Mass diff 0.126 (0 ppm), Formula C9H23NO2Si2" + +NAME: M000889_A116002-101-xxx_NA_1058,8_TRUE_VAR5_ALK_Butanoic acid, 2-oxo- (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1058.8 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: TYEYBOSBBBHJIV-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) +SMILES: CCC(=O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 14 +70.004935 35.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CC(=O)C, Annotation [C3H4O2-2H]+, Rule of HR False" +76.0313 15.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 16.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +79.042199 38.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +84.020583 65.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CC(=O)CC, Annotation [C4H6O2-2H]+, Rule of HR False" +85.999846 178.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=C(O)C(=O)C, Annotation [C3H4O3-2H]+, Rule of HR False" +89.023321 1000.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=C(O)C(=O)C, Annotation [C3H4O3+H]+, Rule of HR True" +100.052429 10.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +113.060255 25.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +117.03404 36.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +128.034768 25.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +172.097368 75.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +187.980394 100.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" +203.09777 16.0 "Theoretical m/z 203.09777, Mass diff 0.097 (0 ppm), Formula C8H17NO3Si" + +NAME: M000889_A116003-101-xxx_NA_1088,7_TRUE_VAR5_ALK_Butanoic acid, 2-oxo- (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1088.7 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: TYEYBOSBBBHJIV-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) +SMILES: CCC(=O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.004935 89.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CC(=O)C, Annotation [C3H4O2-2H]+, Rule of HR False" +76.0313 72.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +78.034374 63.0 "Theoretical m/z 78.034374, Mass diff 0.034 (0 ppm), Formula C5H4N" +80.050024 24.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.065674 11.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +83.013304 11.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +84.020583 168.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CC(=O)CC, Annotation [C4H6O2-2H]+, Rule of HR False" +85.999846 463.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=C(O)C(=O)C, Annotation [C3H4O3-2H]+, Rule of HR False" +89.023321 998.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=C(O)C(=O)C, Annotation [C3H4O3+H]+, Rule of HR True" +95.013304 66.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +98.060589 21.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 61.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.031144 20.0 "Theoretical m/z 102.031144, Mass diff 0.031 (305.33 ppm), SMILES O=C(O)C(=O)CC, Annotation [C4H6O3]+, Rule of HR False" +103.038969 35.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)C(=O)CC, Annotation [C4H6O3+H]+, Rule of HR True" +105.03404 12.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +112.016044 20.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +113.060255 236.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +116.047344 16.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 149.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +127.039519 29.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.034768 100.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.055169 335.0 "Theoretical m/z 129.055169, Mass diff 0.055 (0 ppm), Formula C6H9O3" +132.021129 21.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 45.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.062994 16.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.066068 24.0 "Theoretical m/z 144.066068, Mass diff 0.066 (0 ppm), Formula C6H10NO3" +150.031694 18.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 13.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.086469 24.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +172.097368 242.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +187.980394 1000.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" +203.09777 31.0 "Theoretical m/z 203.09777, Mass diff 0.097 (0 ppm), Formula C8H17NO3Si" + +NAME: M000228_A117002-101-xxx_NA_1160,82_TRUE_VAR5_ALK_Butanoic acid, 2-amino- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1160.82 +PRECURSORMZ: 247.486451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H25NO2Si2 +INCHIKEY: QWCKQJZIFLGMSD-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +SMILES: CCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 16 +70.00493 10.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +76.039305 10.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 10.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +86.036228 20.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 18.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 64.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 29.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2]+, Rule of HR False" +114.055503 37.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 11.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +130.029289 1000.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 32.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 34.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +203.993706 58.0 "Theoretical m/z 203.993706, Mass diff -0.007 (0 ppm), Formula C8H6NO2Si2" +218.009357 21.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 18.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" + +NAME: M000397_A117007-101-xxx_NA_1177,1_TRUE_VAR5_ALK_Succinic semialdehyde (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1177.1 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: UIUJIQZEACWQSV-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) +SMILES: C(CC(=O)O)C=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 21 +70.005479 23.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.020583 66.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 73.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +82.065674 217.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028408 261.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-H]+, Rule of HR True" +86.036233 447.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +89.023869 1000.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +98.060589 13.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 10.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.023869 23.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +103.038969 11.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +110.036779 10.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +113.060255 478.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +118.041865 19.0 "Theoretical m/z 118.041865, Mass diff 0.041 (0 ppm), Formula C8H6O" +119.013304 54.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.034768 12.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.055169 57.0 "Theoretical m/z 129.055169, Mass diff 0.055 (0 ppm), Formula C6H9O3" +133.028954 19.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +156.078644 98.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +172.097368 42.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +187.980394 55.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" + +NAME: M000437_A118002-101-xxx_NA_1129,96_TRUE_VAR5_ALK_Isobutanoic acid, 2-amino- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1129.96 +PRECURSORMZ: 247.486451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H25NO2Si2 +INCHIKEY: FUOOLUPWFVMBKG-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) +SMILES: CC(C)(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 12 +70.00493 15.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 20.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 22.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.044939 13.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +100.052429 38.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 24.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C(C)(C)[N+], Annotation [C4H9NO2]+, Rule of HR False" +114.055503 85.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +130.029289 1000.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 23.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 52.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +203.993706 76.0 "Theoretical m/z 203.993706, Mass diff -0.007 (0 ppm), Formula C8H6NO2Si2" +232.025007 22.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" + +NAME: M000397_A118003-101-xxx_NA_1182,03_TRUE_VAR5_ALK_Succinic semialdehyde (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1182.03 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: UIUJIQZEACWQSV-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) +SMILES: C(CC(=O)O)C=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 10 +72.020583 20.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 111.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +82.065674 369.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028408 365.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-H]+, Rule of HR True" +86.036233 560.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +89.023869 1000.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +113.060255 716.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +129.055169 37.0 "Theoretical m/z 129.055169, Mass diff 0.055 (0 ppm), Formula C6H9O3" +156.078644 294.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +172.097368 56.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" + +NAME: M000027_A119004-101-xxx_NA_1184,03_TRUE_VAR5_ALK_Alanine, beta- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1184.03 +PRECURSORMZ: 233.459451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H23NO2Si2 +INCHIKEY: UCMIRNVEIXFBKS-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +SMILES: C(C[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 20 +70.005479 39.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.02058 77.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 23.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 52.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +84.044939 11.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.007825 12.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +86.01565 98.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +99.044604 66.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 73.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.04695 1000.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +115.042199 38.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 39.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.03404 126.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +129.03404 12.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 12.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 45.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 32.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +175.998792 401.0 "Theoretical m/z 175.998792, Mass diff -0.002 (0 ppm), Formula C7H6NOSi2" +203.993706 10.0 "Theoretical m/z 203.993706, Mass diff -0.007 (0 ppm), Formula C8H6NO2Si2" +218.009357 104.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" + +NAME: M000628_A119006-101-xxx_NA_1194,57_TRUE_VAR5_ALK_Leucine, cyclo- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1194.57 +PRECURSORMZ: 201.341451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H19NO2Si +INCHIKEY: NILQLFBWTXNUOE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) +SMILES: C1CCC(C1)(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 6 +76.039305 14.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +82.004928 47.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.09 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-5H]+, Rule of HR True" +84.080779 1000.0 "Theoretical m/z 84.080779, Mass diff 0.081 (961.65 ppm), SMILES [N+]C1CCCC1, Annotation [C5H12N-2H]+, Rule of HR False" +103.099165 10.0 "Theoretical m/z 103.099165, Mass diff 0.099 (962.77 ppm), SMILES O=CC([N+])CCC, Annotation [C5H12NO+H]+, Rule of HR True" +140.107539 16.0 "Theoretical m/z 140.107539, Mass diff 0.107 (0 ppm), Formula C8H14NO" +167.990565 95.0 "Theoretical m/z 167.990565, Mass diff -0.01 (0 ppm), Formula C9H2NOSi" + +NAME: M000884_A120003-101-xxx_NA_1202,09_TRUE_VAR5_ALK_Isobutanoic acid, 3-amino- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1202.09 +PRECURSORMZ: 247.486451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H25NO2Si2 +INCHIKEY: QCHPKSFMDHPSNR-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +SMILES: CC(C[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 15 +70.00493 22.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 35.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 13.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 15.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +86.036228 61.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-H]+, Rule of HR True" +100.052429 31.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.04695 1000.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +114.055503 15.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 10.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +130.029289 13.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 52.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 20.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +176.071154 74.0 "Theoretical m/z 176.071154, Mass diff 0.071 (0 ppm), Formula C10H10NO2" +218.009357 33.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 13.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" + +NAME: M000198_A121001-101-xxx_NA_1198,35_PRED_VAR5_ALK_Butyric acid, 3-amino-, DL- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1198.35 +PRECURSORMZ: 247.486451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H25NO2Si2 +INCHIKEY: OQEBBZSWEGYTPG-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) +SMILES: CC(CC(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 18 +70.00493 25.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +76.0313 15.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +84.044939 20.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.036228 19.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +87.067867 68.0 "Theoretical m/z 87.067867, Mass diff 0.068 (780.08 ppm), SMILES O=CCC(C)[N+], Annotation [C4H10NO-H]+, Rule of HR True" +99.044604 32.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 294.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 10.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])CC(C)[N+], Annotation [C4H9NO2]+, Rule of HR False" +114.055503 27.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.050024 1000.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +130.029289 19.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 32.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 30.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +174.055503 15.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +187.998792 12.0 "Theoretical m/z 187.998792, Mass diff -0.002 (0 ppm), Formula C8H6NOSi2" +188.982807 21.0 "Theoretical m/z 188.982807, Mass diff -0.018 (0 ppm), Formula C8H5O2Si2" +190.014442 147.0 "Theoretical m/z 190.014442, Mass diff 0.014 (0 ppm), Formula C8H8NOSi2" +232.025007 138.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" + +NAME: M000891_A122004-101-xxx_NA_1207,61_TRUE_VAR5_ALK_Malonic acid, methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1207.61 +PRECURSORMZ: 262.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22O4Si2 +INCHIKEY: ZIYVHBGGAOATLY-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) +SMILES: CC(C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 46 +70.005479 126.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 183.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +72.020583 630.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 300.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 26.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.012758 731.0 "Theoretical m/z 83.012758, Mass diff 0.013 (153.71 ppm), SMILES O=CC(C=O)C, Annotation [C4H6O2-3H]+, Rule of HR True" +85.999846 363.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3-2H]+, Rule of HR False" +89.023321 84.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3+H]+, Rule of HR True" +94.041865 308.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +97.028954 24.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 102.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023319 71.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=CC(C(=O)O)C, Annotation [C4H6O3-H]+, Rule of HR True" +101.994765 76.0 "Theoretical m/z 101.994765, Mass diff 0.005 (51.33 ppm), SMILES O=C(O)CC(=O)O, Annotation [C3H4O4-2H]+, Rule of HR False" +103.00259 167.0 "Theoretical m/z 103.00259, Mass diff 0.003 (25.14 ppm), SMILES O=C(O)CC(=O)O, Annotation [C3H4O4-H]+, Rule of HR True" +105.01824 114.0 "Theoretical m/z 105.01824, Mass diff 0.018 (173.71 ppm), SMILES O=C(O)CC(=O)O, Annotation [C3H4O4+H]+, Rule of HR True" +108.021129 27.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +113.060255 547.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 350.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 457.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.033888 176.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C(O)C(C(=O)O)C, Annotation [C4H6O4+H]+, Rule of HR True" +128.047344 11.0 "Theoretical m/z 128.047344, Mass diff 0.047 (0 ppm), Formula C6H8O3" +129.03404 372.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 615.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 790.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +139.003134 26.0 "Theoretical m/z 139.003134, Mass diff 0.003 (0 ppm), Formula C6H3O4" +143.070819 23.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 17.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +146.036779 24.0 "Theoretical m/z 146.036779, Mass diff 0.036 (0 ppm), Formula C9H6O2" +150.031694 213.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.050084 304.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 103.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +171.102119 21.0 "Theoretical m/z 171.102119, Mass diff 0.102 (0 ppm), Formula C9H15O3" +172.109944 145.0 "Theoretical m/z 172.109944, Mass diff 0.109 (0 ppm), Formula C9H16O3" +174.031694 45.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 66.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +183.102119 25.0 "Theoretical m/z 183.102119, Mass diff 0.102 (0 ppm), Formula C10H15O3" +187.133419 22.0 "Theoretical m/z 187.133419, Mass diff 0.133 (0 ppm), Formula C10H19O3" +189.018784 10.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +193.050084 27.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +202.998458 235.0 "Theoretical m/z 202.998458, Mass diff -0.002 (0 ppm), Formula C9H7O2Si2" +206.993372 32.0 "Theoretical m/z 206.993372, Mass diff -0.007 (0 ppm), Formula C8H7O3Si2" +216.99571 53.0 "Theoretical m/z 216.99571, Mass diff -0.005 (0 ppm), Formula C10H5O4Si" +221.009022 15.0 "Theoretical m/z 221.009022, Mass diff 0.008 (0 ppm), Formula C9H9O3Si2" +230.993372 101.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +246.988287 1000.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +262.105662 104.0 "Theoretical m/z 262.105662, Mass diff 0.105 (0 ppm), Formula C10H22O4Si2" + +NAME: M000516_A126001-101-xxx_NA_1229,91_PRED_VAR5_ALK_Norvaline, DL- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1229.91 +PRECURSORMZ: 261.513451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H27NO2Si2 +INCHIKEY: SNDPXSYFESPGGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +SMILES: CCCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 17 +70.00493 16.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +76.039305 10.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 16.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +86.036228 13.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +100.051883 72.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +103.099165 27.0 "Theoretical m/z 103.099165, Mass diff 0.099 (962.77 ppm), SMILES O=CC([N+])CCC, Annotation [C5H12NO+H]+, Rule of HR True" +114.055503 26.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.078431 15.0 "Theoretical m/z 117.078431, Mass diff 0.078 (670.35 ppm), SMILES O=C([O-])C([N+])CCC, Annotation [C5H11NO2]+, Rule of HR False" +128.050024 25.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 13.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 18.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 34.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 1000.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +156.081324 22.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +218.009357 115.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +246.040657 25.0 "Theoretical m/z 246.040657, Mass diff 0.04 (0 ppm), Formula C11H12NO2Si2" + +NAME: M000444_A126007-101-xxx_NA_1278,82_TRUE_VAR5_ALK_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1278.82 +PRECURSORMZ: 277.468451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H23NO4Si2 +INCHIKEY: HHDDCCUIIUWNGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) +SMILES: C(C(=O)C(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +85.007825 235.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +88.015496 74.0 "Theoretical m/z 88.015496, Mass diff 0.016 (176.09 ppm), SMILES O=CC(=O)CO, Annotation [C3H4O3]+, Rule of HR False" +89.023321 991.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CC(=O)CO, Annotation [C3H4O3+H]+, Rule of HR True" +98.060589 44.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 691.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 610.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +113.060255 14.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 1000.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 51.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 31.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.034768 317.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.034434 163.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 155.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.026609 10.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +150.031694 12.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 19.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 38.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 95.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.039519 96.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.097368 72.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +177.018784 136.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.125594 59.0 "Theoretical m/z 186.125594, Mass diff 0.125 (0 ppm), Formula C10H18O3" +187.998792 27.0 "Theoretical m/z 187.998792, Mass diff -0.002 (0 ppm), Formula C8H6NOSi2" +191.034434 24.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.000796 23.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +203.993706 64.0 "Theoretical m/z 203.993706, Mass diff -0.007 (0 ppm), Formula C8H6NO2Si2" +234.004271 41.0 "Theoretical m/z 234.004271, Mass diff 0.004 (0 ppm), Formula C9H8NO3Si2" +246.004271 39.0 "Theoretical m/z 246.004271, Mass diff 0.004 (0 ppm), Formula C10H8NO3Si2" +261.999186 312.0 "Theoretical m/z 261.999186, Mass diff -0.001 (0 ppm), Formula C10H8NO4Si2" + +NAME: M000444_A127011-101-xxx_NA_1327,41_TRUE_VAR5_ALK_Pyruvic acid, 3-hydroxy- (1MEOX) (2TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1327.41 +PRECURSORMZ: 277.468451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H23NO4Si2 +INCHIKEY: HHDDCCUIIUWNGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) +SMILES: C(C(=O)C(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +70.004935 111.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CC(=O)C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.984198 94.0 "Theoretical m/z 71.984198, Mass diff 0.016 (219.47 ppm), SMILES O=CC(=O)O, Annotation [C2H2O3-2H]+, Rule of HR False" +76.0313 16.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +83.013304 17.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +84.044939 985.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +87.007671 65.0 "Theoretical m/z 87.007671, Mass diff 0.008 (88.17 ppm), SMILES O=CC(=O)CO, Annotation [C3H4O3-H]+, Rule of HR True" +89.023321 893.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CC(=O)CO, Annotation [C3H4O3+H]+, Rule of HR True" +98.060589 30.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 171.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 231.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +113.060255 12.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 1000.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 39.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 47.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.034768 74.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 26.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.034434 108.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 127.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.026609 10.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +150.031694 12.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 17.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +158.036779 45.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 19.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.039519 97.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.097368 72.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +177.018784 38.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.125594 103.0 "Theoretical m/z 186.125594, Mass diff 0.125 (0 ppm), Formula C10H18O3" +187.998792 41.0 "Theoretical m/z 187.998792, Mass diff -0.002 (0 ppm), Formula C8H6NOSi2" +191.034434 39.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.000796 53.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +203.993706 21.0 "Theoretical m/z 203.993706, Mass diff -0.007 (0 ppm), Formula C8H6NO2Si2" +246.004271 64.0 "Theoretical m/z 246.004271, Mass diff 0.004 (0 ppm), Formula C10H8NO3Si2" +261.999186 572.0 "Theoretical m/z 261.999186, Mass diff -0.001 (0 ppm), Formula C10H8NO4Si2" + +NAME: M000528_A127012-101-xxx_NA_1271,16_TRUE_VAR5_ALK_2-Piperidinecarboxylic acid (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1271.16 +PRECURSORMZ: 201.341451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H19NO2Si +INCHIKEY: HXEACLLIILLPRG-YFKPBYRVSA-N +INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +SMILES: C1CC[NH2+][C@@H](C1)C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 5 +76.039305 11.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +82.041317 38.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CCCCC, Annotation [C5H10O-4H]+, Rule of HR False" +84.020578 1000.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +103.099165 69.0 "Theoretical m/z 103.099165, Mass diff 0.099 (962.77 ppm), SMILES O=CC(CC)[N+]C, Annotation [C5H12NO+H]+, Rule of HR True" +186.00113 31.0 "Theoretical m/z 186.00113, Mass diff 0.001 (0 ppm), Formula C9H4NO2Si" + +NAME: M000025_A129002-101-xxx_NA_1264,43_TRUE_VAR5_ALK_Leucine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1264.43 +PRECURSORMZ: 275.540451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H29NO2Si2 +INCHIKEY: ROHFNLRQFUQHCH-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +SMILES: CC(C)CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 20 +70.00493 28.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.085529 28.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +76.039305 11.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 18.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 23.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.096426 31.0 "Theoretical m/z 86.096426, Mass diff 0.096 (1121.24 ppm), SMILES CC(C)CC[N+], Annotation [C5H14N-2H]+, Rule of HR False" +99.08044 12.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES O=CCCC(C)C, Annotation [C6H12O-H]+, Rule of HR True" +100.051883 93.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +102.067533 185.0 "Theoretical m/z 102.067533, Mass diff 0.068 (662.09 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2+H]+, Rule of HR True" +115.099163 30.0 "Theoretical m/z 115.099163, Mass diff 0.099 (862.28 ppm), SMILES O=CC([N+])CC(C)C, Annotation [C6H14NO-H]+, Rule of HR True" +116.083181 42.0 "Theoretical m/z 116.083181, Mass diff 0.083 (717.08 ppm), SMILES O=C([O-])CCC(C)C, Annotation [C6H11O2+H]+, Rule of HR True" +128.050024 22.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 37.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 45.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 17.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +158.036779 1000.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +170.060589 13.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +218.009357 36.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 45.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" +260.056307 15.0 "Theoretical m/z 260.056307, Mass diff 0.056 (0 ppm), Formula C12H14NO2Si2" + +NAME: M000519_A129006-101-xxx_NA_1257,6_PRED_VAR5_ALK_Alanine, N-acetyl-, DL- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1257.6 +PRECURSORMZ: 203.313451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H17NO3Si +INCHIKEY: KTHDTJVBEPMMGL-VKHMYHEASA-N +INCHI: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +SMILES: C[C@@H](C(=O)O)NC(=O)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 18 +70.028741 47.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 30.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 51.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +86.060039 728.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +89.047128 11.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +100.002923 79.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +101.010748 87.0 "Theoretical m/z 101.010748, Mass diff 0.011 (106.42 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-2H]+, Rule of HR False" +103.026398 53.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +113.047133 15.0 "Theoretical m/z 113.047133, Mass diff 0.047 (417.11 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-2H]+, Rule of HR False" +116.034221 384.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +118.049871 364.0 "Theoretical m/z 118.049871, Mass diff 0.05 (422.64 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3+H]+, Rule of HR True" +128.034768 74.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.057694 27.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3]+, Rule of HR False" +142.062994 20.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.066068 180.0 "Theoretical m/z 144.066068, Mass diff 0.066 (0 ppm), Formula C6H10NO3" +146.024203 380.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +159.102119 1000.0 "Theoretical m/z 159.102119, Mass diff 0.102 (0 ppm), Formula C8H15O3" +187.980394 810.0 "Theoretical m/z 187.980394, Mass diff -0.02 (0 ppm), Formula C8H2NO3Si" + +NAME: M000901_A131009-101-xxx_NA_1318,12_TRUE_VAR5_ALK_Succinic acid, 2,2-dimethyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1318.12 +PRECURSORMZ: 290.507451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H26O4Si2 +INCHIKEY: GOHPTLYPQCTZSE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) +SMILES: CC(C)(CC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 38 +70.004933 109.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-4H]+, Rule of HR False" +72.020583 179.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 133.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +82.041317 36.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-4H]+, Rule of HR False" +83.049142 469.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +88.051881 11.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)C(C)C, Annotation [C4H8O2]+, Rule of HR False" +89.059706 19.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)C(C)C, Annotation [C4H8O2+H]+, Rule of HR True" +97.028954 15.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 88.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.059703 37.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)C(C)(C)C, Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 28.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)C(C)(C)C, Annotation [C5H10O2+H]+, Rule of HR True" +105.03404 14.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +111.044053 22.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES O=CCC(C=O)(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" +113.023324 103.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CCC(C(=O)O)C, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002588 50.0 "Theoretical m/z 115.002588, Mass diff 0.003 (22.5 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-3H]+, Rule of HR True" +117.018238 248.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-H]+, Rule of HR True" +128.04679 24.0 "Theoretical m/z 128.04679, Mass diff 0.047 (365.54 ppm), SMILES O=CCC(C(=O)O)(C)C, Annotation [C6H10O3-2H]+, Rule of HR False" +129.054615 61.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES O=CCC(C(=O)O)(C)C, Annotation [C6H10O3-H]+, Rule of HR True" +130.026068 85.0 "Theoretical m/z 130.026068, Mass diff 0.026 (200.52 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-2H]+, Rule of HR False" +131.033893 130.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-H]+, Rule of HR True" +133.049543 255.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4+H]+, Rule of HR True" +143.070819 200.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 62.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 17.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 171.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 57.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +162.031694 13.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +171.08099 23.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.109944 127.0 "Theoretical m/z 172.109944, Mass diff 0.109 (0 ppm), Formula C9H16O3" +175.039519 88.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +185.117769 62.0 "Theoretical m/z 185.117769, Mass diff 0.117 (0 ppm), Formula C10H17O3" +189.018784 24.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +190.062994 147.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +199.956585 62.0 "Theoretical m/z 199.956585, Mass diff -0.044 (0 ppm), Formula C9O4Si" +203.034434 10.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 141.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +230.993372 1000.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +275.019587 486.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" + +NAME: M000017_A132002-101-xxx_NA_1286,69_TRUE_VAR5_ALK_Isoleucine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1286.69 +PRECURSORMZ: 275.540451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H29NO2Si2 +INCHIKEY: AGPKZVBTJJNPAG-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) +SMILES: CCC(C)C(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +70.077704 13.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 18.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +72.093354 18.0 "Theoretical m/z 72.093354, Mass diff 0.093 (1296.58 ppm), SMILES CCC(C)C, Annotation [C5H12]+, Rule of HR False" +76.039305 10.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.020578 11.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +85.052217 15.0 "Theoretical m/z 85.052217, Mass diff 0.052 (614.32 ppm), SMILES O=CC([N+])CC, Annotation [C4H10NO-3H]+, Rule of HR True" +86.036228 35.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +96.056965 13.0 "Theoretical m/z 96.056965, Mass diff 0.057 (593.39 ppm), SMILES O=CCC(C)CC, Annotation [C6H12O-4H]+, Rule of HR False" +98.036233 10.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +99.08044 12.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES O=CCC(C)CC, Annotation [C6H12O-H]+, Rule of HR True" +100.051883 116.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +102.054958 39.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2-H]+, Rule of HR True" +114.067531 21.0 "Theoretical m/z 114.067531, Mass diff 0.068 (592.38 ppm), SMILES O=C([O-])CC(C)CC, Annotation [C6H11O2-H]+, Rule of HR True" +116.083181 12.0 "Theoretical m/z 116.083181, Mass diff 0.083 (717.08 ppm), SMILES O=C([O-])CC(C)CC, Annotation [C6H11O2+H]+, Rule of HR True" +117.114813 20.0 "Theoretical m/z 117.114813, Mass diff 0.115 (981.31 ppm), SMILES O=CC([N+])C(C)CC, Annotation [C6H14NO+H]+, Rule of HR True" +128.050024 20.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 25.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +132.101911 30.0 "Theoretical m/z 132.101911, Mass diff 0.102 (772.06 ppm), SMILES O=C([O-])C([N+])C(C)CC, Annotation [C6H13NO2+H]+, Rule of HR True" +133.028954 34.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 36.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +146.024203 16.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 1000.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +170.060589 15.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +218.009357 178.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 46.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" +260.056307 10.0 "Theoretical m/z 260.056307, Mass diff 0.056 (0 ppm), Formula C12H14NO2Si2" + +NAME: M000029_A132003-101-xxx_NA_1295,77_TRUE_VAR5_ALK_Proline (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1295.77 +PRECURSORMZ: 259.497451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H25NO2Si2 +INCHIKEY: ONIBWKKTOPOVIA-UHFFFAOYSA-N +INCHI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) +SMILES: C1CC([NH2+]C1)C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 12 +70.00493 33.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 37.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +84.020578 11.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.036228 28.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +99.067867 10.0 "Theoretical m/z 99.067867, Mass diff 0.068 (685.52 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO-H]+, Rule of HR True" +100.039308 27.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C([O-])C[N+]CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +117.03404 16.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +131.04969 11.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 19.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 11.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 1000.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +215.993706 45.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" + +NAME: M000114_A133002-101-xxx_NA_1297,39_TRUE_VAR5_ALK_Butanoic acid, 4-amino- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1297.39 +PRECURSORMZ: 247.486451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H25NO2Si2 +INCHIKEY: BTCSSZJGUNDROE-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +SMILES: C(CC(=O)[O-])C[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 23 +70.041319 17.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=CCCC, Annotation [C4H8O-2H]+, Rule of HR False" +72.02058 64.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 37.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 22.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +84.044939 29.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.028403 30.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 72.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 29.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 149.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.04695 1000.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +112.052429 11.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +114.055503 14.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.042199 206.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +128.050024 11.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 31.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 38.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 13.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 166.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +146.024203 12.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.102454 18.0 "Theoretical m/z 156.102454, Mass diff 0.102 (0 ppm), Formula C8H14NO2" +215.993706 53.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +218.009357 24.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 72.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" + +NAME: M000076_A133003-101-xxx_NA_1300,72_TRUE_VAR5_ALK_Maleic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1300.72 +PRECURSORMZ: 260.437451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H20O4Si2 +INCHIKEY: VZCYOOQTPOCHFL-UPHRSURJSA-N +INCHI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- +SMILES: C(=C\C(=O)O)\C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +70.004935 73.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 112.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +72.020585 162.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2]+, Rule of HR False" +76.0313 101.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 115.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +82.004935 69.0 "Theoretical m/z 82.004935, Mass diff 0.005 (60.18 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-2H]+, Rule of HR False" +83.01276 642.0 "Theoretical m/z 83.01276, Mass diff 0.013 (153.73 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-H]+, Rule of HR True" +86.01565 117.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.023869 42.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +97.999846 150.0 "Theoretical m/z 97.999846, Mass diff 0 (1.57 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-2H]+, Rule of HR False" +100.015496 82.0 "Theoretical m/z 100.015496, Mass diff 0.016 (154.96 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3]+, Rule of HR False" +102.04695 69.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 85.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 40.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +111.008219 47.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 99.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 377.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.01824 142.0 "Theoretical m/z 117.01824, Mass diff 0.018 (155.9 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4+H]+, Rule of HR True" +119.013304 54.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.031694 225.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 39.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 190.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 456.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.026609 59.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.070819 289.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 87.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 103.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 80.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 30.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +170.057909 215.0 "Theoretical m/z 170.057909, Mass diff 0.057 (0 ppm), Formula C8H10O4" +173.005881 30.0 "Theoretical m/z 173.005881, Mass diff 0.005 (0 ppm), Formula C9H5O2Si" +214.998458 104.0 "Theoretical m/z 214.998458, Mass diff -0.002 (0 ppm), Formula C10H7O2Si2" +216.99571 39.0 "Theoretical m/z 216.99571, Mass diff -0.005 (0 ppm), Formula C10H5O4Si" +244.972637 1000.0 "Theoretical m/z 244.972637, Mass diff -0.028 (0 ppm), Formula C10H5O4Si2" + +NAME: M000119_A135001-101-xxx_NA_1313,07_TRUE_VAR5_ALK_Norleucine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1313.07 +PRECURSORMZ: 275.540451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H29NO2Si2 +INCHIKEY: LRQKBLKVPFOOQJ-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) +SMILES: CCCCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 15 +72.02058 17.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +86.096426 21.0 "Theoretical m/z 86.096426, Mass diff 0.096 (1121.24 ppm), SMILES CCCCC[N+], Annotation [C5H14N-2H]+, Rule of HR False" +100.051883 61.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +102.054958 28.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2-H]+, Rule of HR True" +114.067531 25.0 "Theoretical m/z 114.067531, Mass diff 0.068 (592.38 ppm), SMILES O=C([O-])CCCCC, Annotation [C6H11O2-H]+, Rule of HR True" +117.114813 13.0 "Theoretical m/z 117.114813, Mass diff 0.115 (981.31 ppm), SMILES O=CC([N+])CCCC, Annotation [C6H14NO+H]+, Rule of HR True" +128.050024 18.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 15.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.094086 15.0 "Theoretical m/z 131.094086, Mass diff 0.094 (718.22 ppm), SMILES O=C([O-])C([N+])CCCC, Annotation [C6H13NO2]+, Rule of HR False" +133.028954 30.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +158.036779 1000.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +170.060589 14.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +218.009357 33.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +232.025007 49.0 "Theoretical m/z 232.025007, Mass diff 0.024 (0 ppm), Formula C10H10NO2Si2" +260.056307 15.0 "Theoretical m/z 260.056307, Mass diff 0.056 (0 ppm), Formula C12H14NO2Si2" + +NAME: M000907_A135007-101-xxx_NA_1356,96_TRUE_VAR5_ALK_Succinic acid, 2,3-dimethyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1356.96 +PRECURSORMZ: 290.507451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H26O4Si2 +INCHIKEY: KLZYRCVPDWTZLH-UHFFFAOYSA-N +INCHI: InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10) +SMILES: CC(C(C)C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 41 +70.004933 206.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-4H]+, Rule of HR False" +72.020583 187.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 185.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 10.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.041317 53.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-4H]+, Rule of HR False" +83.049142 616.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-3H]+, Rule of HR True" +86.036231 109.0 "Theoretical m/z 86.036231, Mass diff 0.036 (421.29 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-2H]+, Rule of HR False" +89.059706 33.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +99.008219 141.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +102.067529 18.0 "Theoretical m/z 102.067529, Mass diff 0.068 (662.04 ppm), SMILES O=C(O)C(C)CC, Annotation [C5H10O2]+, Rule of HR False" +103.075354 35.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)C(C)CC, Annotation [C5H10O2+H]+, Rule of HR True" +105.03404 23.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +111.044053 27.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES O=CC(C)C(C=O)C, Annotation [C6H10O2-3H]+, Rule of HR True" +113.023324 113.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CC(C)CC(=O)O, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002588 115.0 "Theoretical m/z 115.002588, Mass diff 0.003 (22.5 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-3H]+, Rule of HR True" +117.018238 228.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-H]+, Rule of HR True" +127.039519 13.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.04679 16.0 "Theoretical m/z 128.04679, Mass diff 0.047 (365.54 ppm), SMILES O=CC(C)C(C(=O)O)C, Annotation [C6H10O3-2H]+, Rule of HR False" +129.054615 142.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES O=CC(C)C(C(=O)O)C, Annotation [C6H10O3-H]+, Rule of HR True" +130.026068 276.0 "Theoretical m/z 130.026068, Mass diff 0.026 (200.52 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-2H]+, Rule of HR False" +133.049543 300.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4+H]+, Rule of HR True" +141.018784 13.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 205.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +146.057359 134.0 "Theoretical m/z 146.057359, Mass diff 0.057 (392.87 ppm), SMILES O=C(O)C(C)C(C(=O)O)C, Annotation [C6H10O4]+, Rule of HR False" +150.031694 96.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 10.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +156.078644 55.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 574.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.052429 12.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +171.08099 48.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.109944 98.0 "Theoretical m/z 172.109944, Mass diff 0.109 (0 ppm), Formula C9H16O3" +175.039519 45.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +185.117769 62.0 "Theoretical m/z 185.117769, Mass diff 0.117 (0 ppm), Formula C10H17O3" +190.062994 73.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +199.956585 366.0 "Theoretical m/z 199.956585, Mass diff -0.044 (0 ppm), Formula C9O4Si" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 42.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 220.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.96167 18.0 "Theoretical m/z 219.96167, Mass diff -0.039 (0 ppm), Formula C12O3Si" +230.993372 872.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +275.019587 1000.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" + +NAME: M000456_A136001-101-xxx_NA_1335,93_TRUE_VAR5_ALK_Uracil (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1335.93 +PRECURSORMZ: 256.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H20N2O2Si2 +INCHIKEY: ISAKRJDGNUQOIC-UHFFFAOYSA-N +INCHI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) +SMILES: C1=CNC(=O)NC1=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +70.028743 75.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +71.023988 109.0 "Theoretical m/z 71.023988, Mass diff 0.024 (337.86 ppm), SMILES O=C(N)NC, Annotation [C2H6N2O-3H]+, Rule of HR True" +72.044393 117.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +76.0313 38.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 146.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.023988 17.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-3H]+, Rule of HR True" +84.008005 35.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-3H]+, Rule of HR True" +85.039638 119.0 "Theoretical m/z 85.039638, Mass diff 0.04 (466.33 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-H]+, Rule of HR True" +88.039305 12.0 "Theoretical m/z 88.039305, Mass diff 0.039 (446.64 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2+H]+, Rule of HR True" +96.008005 21.0 "Theoretical m/z 96.008005, Mass diff 0.008 (83.38 ppm), SMILES O=CNC(=O)C=C, Annotation [C4H5NO2-3H]+, Rule of HR True" +99.018907 1000.0 "Theoretical m/z 99.018907, Mass diff 0.019 (190.98 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2-3H]+, Rule of HR True" +102.042382 30.0 "Theoretical m/z 102.042382, Mass diff 0.042 (415.51 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2]+, Rule of HR False" +103.050207 75.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2+H]+, Rule of HR True" +105.03404 29.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.028954 29.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.044604 16.0 "Theoretical m/z 111.044604, Mass diff 0.044 (0 ppm), Formula C6H7O2" +113.034552 247.0 "Theoretical m/z 113.034552, Mass diff 0.035 (305.77 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2+H]+, Rule of HR True" +117.03404 94.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 31.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.06808 208.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +131.04969 122.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 55.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +141.057849 14.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +152.997654 18.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +156.068748 11.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +157.076573 17.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.036779 18.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +169.110279 26.0 "Theoretical m/z 169.110279, Mass diff 0.11 (0 ppm), Formula C9H15NO2" +183.001464 25.0 "Theoretical m/z 183.001464, Mass diff 0.001 (0 ppm), Formula C9H3N2OSi" +184.999126 25.0 "Theoretical m/z 184.999126, Mass diff -0.001 (0 ppm), Formula C8H5N2Si2" +238.973305 32.0 "Theoretical m/z 238.973305, Mass diff -0.027 (0 ppm), Formula C10H3N2O2Si2" +240.988955 813.0 "Theoretical m/z 240.988955, Mass diff -0.012 (0 ppm), Formula C10H5N2O2Si2" +255.098506 450.0 "Theoretical m/z 255.098506, Mass diff 0.098 (0 ppm), Formula C10H19N2O2Si2" + +NAME: M000522_A136003-101-xxx_NA_1328,67_TRUE_VAR5_ALK_Picolinic acid (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1328.67 +PRECURSORMZ: 195.293451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H13NO2Si +INCHIKEY: SIOXPEMLGUPBBT-UHFFFAOYSA-N +INCHI: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) +SMILES: C1=CC=NC(=C1)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 44 +72.044939 124.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.0313 108.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026 212.0 "Theoretical m/z 77.026, Mass diff 0.026 (337.66 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-2H]+, Rule of HR False" +78.033825 939.0 "Theoretical m/z 78.033825, Mass diff 0.034 (433.65 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True" +81.03404 59.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +86.01565 20.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +87.023475 22.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +88.0313 31.0 "Theoretical m/z 88.0313, Mass diff 0.031 (0 ppm), Formula C7H4" +89.039125 116.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +92.026215 38.0 "Theoretical m/z 92.026215, Mass diff 0.026 (0 ppm), Formula C6H4O" +93.03404 132.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +96.044939 18.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +99.044604 21.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 48.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.039125 124.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +103.01839 109.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +106.028743 162.0 "Theoretical m/z 106.028743, Mass diff 0.029 (271.16 ppm), SMILES O=CC=1N=CC=CC=1, Annotation [C6H5NO-H]+, Rule of HR True" +109.028954 39.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +115.042199 28.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 58.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.03404 139.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +120.021129 28.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +122.036779 47.0 "Theoretical m/z 122.036779, Mass diff 0.036 (0 ppm), Formula C7H6O2" +124.039305 21.0 "Theoretical m/z 124.039305, Mass diff 0.039 (316.97 ppm), SMILES O=C(O)C=1N=CC=CC=1, Annotation [C6H5NO2+H]+, Rule of HR True" +125.060255 27.0 "Theoretical m/z 125.060255, Mass diff 0.06 (0 ppm), Formula C7H9O2" +129.03404 35.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +132.021129 15.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 109.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +136.052429 723.0 "Theoretical m/z 136.052429, Mass diff 0.052 (0 ppm), Formula C8H8O2" +145.028954 11.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +146.024203 12.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.06808 98.0 "Theoretical m/z 150.06808, Mass diff 0.068 (0 ppm), Formula C9H10O2" +152.071154 147.0 "Theoretical m/z 152.071154, Mass diff 0.071 (0 ppm), Formula C8H10NO2" +157.010966 10.0 "Theoretical m/z 157.010966, Mass diff 0.01 (0 ppm), Formula C9H5OSi" +161.005881 14.0 "Theoretical m/z 161.005881, Mass diff 0.005 (0 ppm), Formula C8H5O2Si" +166.086804 29.0 "Theoretical m/z 166.086804, Mass diff 0.086 (0 ppm), Formula C9H12NO2" +167.094629 69.0 "Theoretical m/z 167.094629, Mass diff 0.094 (0 ppm), Formula C9H13NO2" +168.974581 34.0 "Theoretical m/z 168.974581, Mass diff -0.026 (0 ppm), Formula C9HO2Si" +171.98548 10.0 "Theoretical m/z 171.98548, Mass diff -0.015 (0 ppm), Formula C8H2NO2Si" +174.00113 20.0 "Theoretical m/z 174.00113, Mass diff 0.001 (0 ppm), Formula C8H4NO2Si" +176.01678 13.0 "Theoretical m/z 176.01678, Mass diff 0.016 (0 ppm), Formula C8H6NO2Si" +180.04808 1000.0 "Theoretical m/z 180.04808, Mass diff 0.048 (0 ppm), Formula C8H10NO2Si" +186.00113 12.0 "Theoretical m/z 186.00113, Mass diff 0.001 (0 ppm), Formula C9H4NO2Si" +188.01678 11.0 "Theoretical m/z 188.01678, Mass diff 0.016 (0 ppm), Formula C9H6NO2Si" + +NAME: M000903_A136009-101-xxx_NA_1363,18_TRUE_VAR5_ALK_Hydantoin, 1-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1363.18 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: RHYBFKMFHLPQPH-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) +SMILES: CN1CC(=O)NC1=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.028741 179.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCNC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 263.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCNC, Annotation [C3H7NO-H]+, Rule of HR True" +77.026549 13.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.008005 34.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-3H]+, Rule of HR True" +85.039636 39.0 "Theoretical m/z 85.039636, Mass diff 0.04 (466.31 ppm), SMILES O=C(N)CNC, Annotation [C3H8N2O-3H]+, Rule of HR True" +86.023655 118.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-H]+, Rule of HR True" +99.018901 59.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-H]+, Rule of HR True" +100.039302 1000.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CN(C)CC=O, Annotation [C4H7NO2-H]+, Rule of HR True" +114.042382 57.0 "Theoretical m/z 114.042382, Mass diff 0.042 (371.77 ppm), SMILES O=C1NC(=O)CN1C, Annotation [C4H6N2O2]+, Rule of HR False" +117.03404 28.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +127.042199 25.0 "Theoretical m/z 127.042199, Mass diff 0.042 (0 ppm), Formula C9H5N" +128.050024 50.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 70.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 24.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +141.057849 14.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +142.065674 60.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +152.997654 18.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +158.036779 16.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +167.094629 13.0 "Theoretical m/z 167.094629, Mass diff 0.094 (0 ppm), Formula C9H13NO2" +167.993706 28.0 "Theoretical m/z 167.993706, Mass diff -0.007 (0 ppm), Formula C5H6NO2Si2" +169.110279 43.0 "Theoretical m/z 169.110279, Mass diff 0.11 (0 ppm), Formula C9H15NO2" +170.006215 140.0 "Theoretical m/z 170.006215, Mass diff 0.006 (0 ppm), Formula C9H4NOSi" +174.055503 17.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +183.001464 23.0 "Theoretical m/z 183.001464, Mass diff 0.001 (0 ppm), Formula C9H3N2OSi" +184.003877 171.0 "Theoretical m/z 184.003877, Mass diff 0.003 (0 ppm), Formula C9H6NSi2" +187.998792 10.0 "Theoretical m/z 187.998792, Mass diff -0.002 (0 ppm), Formula C8H6NOSi2" +240.988955 13.0 "Theoretical m/z 240.988955, Mass diff -0.012 (0 ppm), Formula C10H5N2O2Si2" +243.004606 283.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +257.114156 25.0 "Theoretical m/z 257.114156, Mass diff 0.114 (0 ppm), Formula C10H21N2O2Si2" +258.121981 577.0 "Theoretical m/z 258.121981, Mass diff 0.121 (0 ppm), Formula C10H22N2O2Si2" + +NAME: M000465_A137003-101-xxx_NA_1345,09_PRED_VAR5_ALK_Maleic acid, 2-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1345.09 +PRECURSORMZ: 274.464451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22O4Si2 +INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N +INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- +SMILES: C/C(=C/C(=O)O)/C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 41 +70.004935 60.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 134.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +72.020585 433.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2]+, Rule of HR False" +76.0313 119.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 418.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +81.03404 90.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.07825 194.0 "Theoretical m/z 82.07825, Mass diff 0.078 (0 ppm), Formula C6H10" +83.013304 672.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.044058 60.0 "Theoretical m/z 87.044058, Mass diff 0.044 (506.41 ppm), SMILES O=C(O)C(=C)C, Annotation [C4H6O2+H]+, Rule of HR True" +89.023869 60.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +92.026215 15.0 "Theoretical m/z 92.026215, Mass diff 0.026 (0 ppm), Formula C6H4O" +93.03404 15.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +94.004933 75.0 "Theoretical m/z 94.004933, Mass diff 0.005 (52.47 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-4H]+, Rule of HR False" +95.984196 75.0 "Theoretical m/z 95.984196, Mass diff 0.016 (164.63 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-4H]+, Rule of HR False" +96.992021 1000.0 "Theoretical m/z 96.992021, Mass diff 0.008 (82.26 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-3H]+, Rule of HR True" +108.021129 15.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +111.008219 15.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +112.015494 224.0 "Theoretical m/z 112.015494, Mass diff 0.015 (138.34 ppm), SMILES O=CC=C(C(=O)O)C, Annotation [C5H6O3-2H]+, Rule of HR False" +115.00259 194.0 "Theoretical m/z 115.00259, Mass diff 0.003 (22.52 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4-H]+, Rule of HR True" +122.000394 284.0 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3" +125.023869 45.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +127.039519 149.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +131.033888 90.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=C(O)C=C(C(=O)O)C, Annotation [C5H6O4+H]+, Rule of HR True" +133.028954 612.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.010959 194.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +141.018784 254.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +144.021129 30.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +150.031694 119.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 134.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 433.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +169.050084 90.0 "Theoretical m/z 169.050084, Mass diff 0.05 (0 ppm), Formula C8H9O4" +171.102119 60.0 "Theoretical m/z 171.102119, Mass diff 0.102 (0 ppm), Formula C9H15O3" +173.060255 30.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +184.109944 493.0 "Theoretical m/z 184.109944, Mass diff 0.109 (0 ppm), Formula C10H16O3" +187.133419 15.0 "Theoretical m/z 187.133419, Mass diff 0.133 (0 ppm), Formula C10H19O3" +201.000796 15.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +213.000796 15.0 "Theoretical m/z 213.000796, Mass diff 0 (0 ppm), Formula C11H5O3Si" +214.998458 45.0 "Theoretical m/z 214.998458, Mass diff -0.002 (0 ppm), Formula C10H7O2Si2" +228.99571 164.0 "Theoretical m/z 228.99571, Mass diff -0.005 (0 ppm), Formula C11H5O4Si" +246.988287 45.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +258.988287 955.0 "Theoretical m/z 258.988287, Mass diff -0.012 (0 ppm), Formula C11H7O4Si2" + +NAME: M000528_A137004-101-xxx_NA_1365,15_TRUE_VAR5_ALK_2-Piperidinecarboxylic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1365.15 +PRECURSORMZ: 273.524451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H27NO2Si2 +INCHIKEY: HXEACLLIILLPRG-YFKPBYRVSA-N +INCHI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 +SMILES: C1CC[NH2+][C@@H](C1)C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 15 +70.00493 13.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 24.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +82.041317 22.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CCCCC, Annotation [C5H10O-4H]+, Rule of HR False" +84.020578 48.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.036228 21.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +100.051883 15.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +112.07569 17.0 "Theoretical m/z 112.07569, Mass diff 0.076 (675.8 ppm), SMILES O=CC1CCCC[N+]1, Annotation [C6H12NO-2H]+, Rule of HR False" +117.078431 10.0 "Theoretical m/z 117.078431, Mass diff 0.078 (670.35 ppm), SMILES O=C([O-])C(CC)[N+]C, Annotation [C5H11NO2]+, Rule of HR False" +126.06808 11.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +128.050024 20.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 14.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 27.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +154.065674 12.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.081324 1000.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +230.009357 72.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" + +NAME: M000628_A137007-101-xxx_NA_1366,92_TRUE_VAR5_ALK_Leucine, cyclo- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1366.92 +PRECURSORMZ: 273.524451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H27NO2Si2 +INCHIKEY: NILQLFBWTXNUOE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9) +SMILES: C1CCC(C1)(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 13 +82.004928 18.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.09 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-5H]+, Rule of HR True" +84.020578 34.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-3H]+, Rule of HR True" +98.036233 12.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +100.039308 16.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C([O-])C(C)(C)[N+], Annotation [C4H9NO2-3H]+, Rule of HR True" +126.06808 17.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +131.04969 12.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 24.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 28.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +154.065674 19.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.081324 1000.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +159.044604 12.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +168.081324 53.0 "Theoretical m/z 168.081324, Mass diff 0.081 (0 ppm), Formula C12H10N" +230.009357 52.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" + +NAME: M000893_A137008-101-xxx_NA_1375,1_TRUE_VAR5_ALK_Propanoic acid, 2-amino-2-methyl-3-hydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1375.1 +PRECURSORMZ: 335.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO3Si3 +INCHIKEY: CDUUKBXTEOFITR-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) +SMILES: CC(CO)(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +70.00493 56.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 90.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 35.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.020578 65.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-3H]+, Rule of HR True" +87.044056 82.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CC(C)CO, Annotation [C4H8O2-H]+, Rule of HR True" +98.060589 19.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.008219 26.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.052429 113.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062778 83.0 "Theoretical m/z 103.062778, Mass diff 0.063 (609.5 ppm), SMILES O=CC(C)([N+])CO, Annotation [C4H10NO2-H]+, Rule of HR True" +112.016044 21.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 1000.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 55.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.057694 26.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C(C)([N+])CO, Annotation [C4H9NO3]+, Rule of HR False" +128.034768 456.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 206.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 220.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.062994 12.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.021129 46.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 35.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.031694 12.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 15.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 21.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 16.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.039519 30.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 22.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 53.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 10.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +186.031694 14.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.071154 34.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +189.078979 34.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +191.070819 26.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +202.062994 115.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +217.086469 20.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 647.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 18.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.009357 84.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +232.003877 985.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +235.003543 12.0 "Theoretical m/z 235.003543, Mass diff 0.003 (0 ppm), Formula C13H7OSi2" +292.028148 94.0 "Theoretical m/z 292.028148, Mass diff 0.028 (0 ppm), Formula C11H14NO3Si3" +320.059448 57.0 "Theoretical m/z 320.059448, Mass diff 0.059 (0 ppm), Formula C13H18NO3Si3" + +NAME: M000015_A138001-101-xxx_NA_1352,51_TRUE_VAR5_ALK_Serine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1352.51 +PRECURSORMZ: 321.641451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H31NO3Si3 +INCHIKEY: MTCFGRXMJLQNBG-REOHCLBHSA-N +INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 32 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.028741 33.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 68.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 20.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +84.044939 15.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 35.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +88.039302 37.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=CC(N)CO, Annotation [C3H7NO2-H]+, Rule of HR True" +100.052429 475.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 76.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +114.055503 62.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.047344 150.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.013304 20.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +129.03404 11.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 37.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 55.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +132.021129 73.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 130.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 19.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 18.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 13.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +163.039519 18.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 28.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 160.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.070819 13.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +203.070819 23.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +204.066068 1000.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +207.125929 12.0 "Theoretical m/z 207.125929, Mass diff 0.125 (0 ppm), Formula C12H17NO2" +215.996848 39.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.009357 606.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +221.009022 14.0 "Theoretical m/z 221.009022, Mass diff 0.008 (0 ppm), Formula C9H9O3Si2" +278.012498 70.0 "Theoretical m/z 278.012498, Mass diff 0.012 (0 ppm), Formula C10H12NO3Si3" +306.043798 36.0 "Theoretical m/z 306.043798, Mass diff 0.043 (0 ppm), Formula C12H16NO3Si3" + +NAME: M000026_A138002-101-xxx_NA_1360,5_PRED_VAR5_ALK_Alanine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1360.5 +PRECURSORMZ: 305.642451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H31NO2Si3 +INCHIKEY: QNAYBMKLOCPYGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) +SMILES: CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 17 +72.02058 32.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +86.01565 14.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +100.052429 600.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +114.055503 145.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 28.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 14.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +130.029289 43.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 49.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 140.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +158.036779 19.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 24.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 12.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +175.063329 12.0 "Theoretical m/z 175.063329, Mass diff 0.063 (0 ppm), Formula C10H9NO2" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +202.086804 14.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +262.017583 141.0 "Theoretical m/z 262.017583, Mass diff 0.017 (0 ppm), Formula C10H12NO2Si3" +290.048883 25.0 "Theoretical m/z 290.048883, Mass diff 0.048 (0 ppm), Formula C12H16NO2Si3" + +NAME: M000466_A138005-101-xxx_NA_1371,75_TRUE_VAR5_ALK_Alanine, 3-cyano- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1371.75 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: BXRLWGXPSRYJDZ-VKHMYHEASA-N +INCHI: InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 +SMILES: C(C#N)[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 22 +70.052547 86.0 "Theoretical m/z 70.052547, Mass diff 0.053 (750.67 ppm), SMILES N#CCC[N+], Annotation [C3H7N2-H]+, Rule of HR True" +72.068197 59.0 "Theoretical m/z 72.068197, Mass diff 0.068 (947.18 ppm), SMILES N#CCC[N+], Annotation [C3H7N2+H]+, Rule of HR True" +76.039305 18.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +82.028743 10.0 "Theoretical m/z 82.028743, Mass diff 0.029 (350.53 ppm), SMILES N#CCCC=O, Annotation [C4H5NO-H]+, Rule of HR True" +84.044393 58.0 "Theoretical m/z 84.044393, Mass diff 0.044 (528.49 ppm), SMILES N#CCCC=O, Annotation [C4H5NO+H]+, Rule of HR True" +86.036228 36.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.047466 99.0 "Theoretical m/z 98.047466, Mass diff 0.047 (484.35 ppm), SMILES N#CCC(C=O)[N+], Annotation [C4H7N2O-H]+, Rule of HR True" +100.063116 130.0 "Theoretical m/z 100.063116, Mass diff 0.063 (631.16 ppm), SMILES N#CCC(C=O)[N+], Annotation [C4H7N2O+H]+, Rule of HR True" +103.062783 80.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2]+, Rule of HR False" +111.044604 14.0 "Theoretical m/z 111.044604, Mass diff 0.044 (0 ppm), Formula C6H7O2" +114.042382 24.0 "Theoretical m/z 114.042382, Mass diff 0.042 (371.77 ppm), SMILES N#CCC(C(=O)[O-])[N+], Annotation [C4H6N2O2]+, Rule of HR False" +115.050207 26.0 "Theoretical m/z 115.050207, Mass diff 0.05 (436.58 ppm), SMILES N#CCC(C(=O)[O-])[N+], Annotation [C4H6N2O2+H]+, Rule of HR True" +117.03404 57.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +125.060255 13.0 "Theoretical m/z 125.060255, Mass diff 0.06 (0 ppm), Formula C7H9O2" +130.029289 85.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 31.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +141.057849 1000.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +144.021129 12.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +202.014442 63.0 "Theoretical m/z 202.014442, Mass diff 0.014 (0 ppm), Formula C9H8NOSi2" +214.998458 42.0 "Theoretical m/z 214.998458, Mass diff -0.002 (0 ppm), Formula C10H7O2Si2" +218.009357 18.0 "Theoretical m/z 218.009357, Mass diff 0.009 (0 ppm), Formula C9H8NO2Si2" +243.004606 25.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" + +NAME: M001239_A138016-101-xxx_NA_1381,07_TRUE_VAR5_ALK_5-Methyl-2H-1,2,6-oxadiazin-3(6H)-one (1MEOX) (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1381.07 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: YRXXPGWSQPUJAM-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N2O2/c1-3-2-4(7)6-8-5-3/h2,5H,1H3,(H,6,7) +SMILES: CC1=CC(=O)NON1 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.028741 71.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES ONC(=C)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 100.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES ONC(=C)C, Annotation [C3H7NO-H]+, Rule of HR True" +82.028741 18.0 "Theoretical m/z 82.028741, Mass diff 0.029 (350.5 ppm), SMILES O=CC=C(N)C, Annotation [C4H7NO-3H]+, Rule of HR True" +83.023988 21.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-3H]+, Rule of HR True" +84.044391 22.0 "Theoretical m/z 84.044391, Mass diff 0.044 (528.47 ppm), SMILES O=CC=C(N)C, Annotation [C4H7NO-H]+, Rule of HR True" +85.039636 71.0 "Theoretical m/z 85.039636, Mass diff 0.04 (466.31 ppm), SMILES O(N)NC(=C)C, Annotation [C3H8N2O-3H]+, Rule of HR True" +93.03404 12.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +97.039636 15.0 "Theoretical m/z 97.039636, Mass diff 0.04 (408.62 ppm), SMILES O=C(N)C=C(N)C, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.023652 22.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CC=C(NO)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +99.018901 1000.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1C=CNON1, Annotation [C3H4N2O2-H]+, Rule of HR True" +102.054953 28.0 "Theoretical m/z 102.054953, Mass diff 0.055 (538.75 ppm), SMILES O=CC=C(NO)C, Annotation [C4H7NO2+H]+, Rule of HR True" +105.065855 19.0 "Theoretical m/z 105.065855, Mass diff 0.066 (627.19 ppm), SMILES O=CNONCC, Annotation [C3H8N2O2+H]+, Rule of HR True" +110.036779 18.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +112.052429 17.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +113.060255 26.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.050207 20.0 "Theoretical m/z 115.050207, Mass diff 0.05 (436.58 ppm), SMILES O=C1C=C(NON1)C, Annotation [C4H6N2O2+H]+, Rule of HR True" +117.03404 34.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +120.021129 182.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +123.032028 13.0 "Theoretical m/z 123.032028, Mass diff 0.031 (0 ppm), Formula C6H5NO2" +126.06808 18.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +131.04969 108.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 54.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 147.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +156.068748 14.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +157.076573 18.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.036779 18.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +167.094629 13.0 "Theoretical m/z 167.094629, Mass diff 0.094 (0 ppm), Formula C9H13NO2" +174.055503 19.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +181.110279 13.0 "Theoretical m/z 181.110279, Mass diff 0.11 (0 ppm), Formula C10H15NO2" +183.001464 24.0 "Theoretical m/z 183.001464, Mass diff 0.001 (0 ppm), Formula C9H3N2OSi" +184.999126 13.0 "Theoretical m/z 184.999126, Mass diff -0.001 (0 ppm), Formula C8H5N2Si2" +196.999126 21.0 "Theoretical m/z 196.999126, Mass diff -0.001 (0 ppm), Formula C9H5N2Si2" +238.973305 10.0 "Theoretical m/z 238.973305, Mass diff -0.027 (0 ppm), Formula C10H3N2O2Si2" +253.082856 35.0 "Theoretical m/z 253.082856, Mass diff 0.082 (0 ppm), Formula C10H17N2O2Si2" +255.098506 376.0 "Theoretical m/z 255.098506, Mass diff 0.098 (0 ppm), Formula C10H19N2O2Si2" + +NAME: M999999_A139008-101-xxx_NA_1382,98_TRUE_VAR5_ALK_Threonine, allo- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1382.98 +PRECURSORMZ: 335.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO3Si3 +INCHIKEY: AYFVYJQAPQTCCC-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) +SMILES: CC(C(C(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +70.028741 29.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 99.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 36.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +84.044389 48.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=CC(N)CC, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 98.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=CC(N)CO, Annotation [C3H7NO2-3H]+, Rule of HR True" +89.023319 11.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3-H]+, Rule of HR True" +98.060589 23.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 404.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.047133 812.0 "Theoretical m/z 101.047133, Mass diff 0.047 (466.66 ppm), SMILES O=CC(N)C(O)C, Annotation [C4H9NO2-2H]+, Rule of HR False" +104.034221 10.0 "Theoretical m/z 104.034221, Mass diff 0.034 (329.05 ppm), SMILES O=C(O)C(N)CO, Annotation [C3H7NO3-H]+, Rule of HR True" +105.054624 13.0 "Theoretical m/z 105.054624, Mass diff 0.055 (520.23 ppm), SMILES O=C(O)CC(O)C, Annotation [C4H8O3+H]+, Rule of HR True" +112.016044 15.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 87.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 1000.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +128.034768 155.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.03404 280.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.04969 160.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +132.021129 167.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 186.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 26.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 22.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 25.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 46.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +163.039519 14.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 25.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +176.047344 11.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +177.055169 17.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +186.031694 17.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.071154 13.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.070819 19.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +202.062994 74.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +203.070819 95.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +218.118104 400.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +219.089543 595.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +222.113018 11.0 "Theoretical m/z 222.113018, Mass diff 0.112 (0 ppm), Formula C12H16NO3" +230.009357 15.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +291.032899 171.0 "Theoretical m/z 291.032899, Mass diff 0.032 (0 ppm), Formula C12H15O3Si3" +293.986283 14.0 "Theoretical m/z 293.986283, Mass diff -0.014 (0 ppm), Formula C13H8NO2Si3" +320.059448 24.0 "Theoretical m/z 320.059448, Mass diff 0.059 (0 ppm), Formula C13H18NO3Si3" + +NAME: M000016_A140001-101-xxx_NA_1377,23_TRUE_VAR5_ALK_Threonine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1377.23 +PRECURSORMZ: 335.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO3Si3 +INCHIKEY: AYFVYJQAPQTCCC-GBXIJSLDSA-N +INCHI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 +SMILES: C[C@H]([C@@H](C(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 26 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +70.028741 23.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 87.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 30.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 33.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.044389 42.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=CC(N)CC, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 85.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=CC(N)CO, Annotation [C3H7NO2-3H]+, Rule of HR True" +89.059706 21.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2+H]+, Rule of HR True" +98.060589 20.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 341.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.047133 618.0 "Theoretical m/z 101.047133, Mass diff 0.047 (466.66 ppm), SMILES O=CC(N)C(O)C, Annotation [C4H9NO2-2H]+, Rule of HR False" +112.016044 15.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 85.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 1000.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +128.034768 236.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.03404 250.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.04969 156.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 180.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 24.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 25.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 24.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 39.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +163.039519 16.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 20.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 26.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +176.047344 11.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +177.055169 16.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +186.031694 24.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.071154 15.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 12.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +191.070819 33.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +202.062994 97.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +203.070819 113.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +215.996848 13.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 942.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 90.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.009357 26.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +291.032899 293.0 "Theoretical m/z 291.032899, Mass diff 0.032 (0 ppm), Formula C12H15O3Si3" +293.986283 24.0 "Theoretical m/z 293.986283, Mass diff -0.014 (0 ppm), Formula C13H8NO2Si3" +320.059448 52.0 "Theoretical m/z 320.059448, Mass diff 0.059 (0 ppm), Formula C13H18NO3Si3" + +NAME: M000595_A140005-101-xxx_NA_1372,65_TRUE_VAR5_ALK_Threonic acid-1,4-lactone (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1372.65 +PRECURSORMZ: 262.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22O4Si2 +INCHIKEY: SGMJBNSHAZVGMC-STHAYSLISA-N +INCHI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1 +SMILES: C1[C@@H]([C@H](C(=O)O1)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 31 +71.012758 79.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True" +76.015496 75.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +80.0626 23.0 "Theoretical m/z 80.0626, Mass diff 0.062 (0 ppm), Formula C6H8" +83.012758 81.0 "Theoretical m/z 83.012758, Mass diff 0.013 (153.71 ppm), SMILES O=C1OCCC1, Annotation [C4H6O2-3H]+, Rule of HR True" +85.028408 84.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=C1OCCC1, Annotation [C4H6O2-H]+, Rule of HR True" +87.007669 385.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=C(OC)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +99.008219 88.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023319 1000.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +103.038969 663.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3+H]+, Rule of HR True" +113.060255 68.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 75.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +116.047344 673.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.033888 45.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4+H]+, Rule of HR True" +129.03404 234.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.041865 242.0 "Theoretical m/z 130.041865, Mass diff 0.041 (0 ppm), Formula C9H6O" +131.034434 443.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 303.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +143.070819 117.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 27.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.050084 41.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 19.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +177.018784 31.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 184.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 96.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +202.998458 50.0 "Theoretical m/z 202.998458, Mass diff -0.002 (0 ppm), Formula C9H7O2Si2" +203.933512 63.0 "Theoretical m/z 203.933512, Mass diff -0.067 (0 ppm), Formula C7O4Si2" +216.99571 306.0 "Theoretical m/z 216.99571, Mass diff -0.005 (0 ppm), Formula C10H5O4Si" +218.993372 161.0 "Theoretical m/z 218.993372, Mass diff -0.007 (0 ppm), Formula C9H7O3Si2" +233.009022 131.0 "Theoretical m/z 233.009022, Mass diff 0.008 (0 ppm), Formula C10H9O3Si2" +246.988287 673.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +262.105662 150.0 "Theoretical m/z 262.105662, Mass diff 0.105 (0 ppm), Formula C10H22O4Si2" + +NAME: M000411_A140010-101-xxx_NA_1397,06_TRUE_VAR5_ALK_Fumaric acid, 2-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1397.06 +PRECURSORMZ: 274.464451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22O4Si2 +INCHIKEY: HNEGQIOMVPPMNR-NSCUHMNNSA-N +INCHI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ +SMILES: C/C(=C\C(=O)O)/C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.004935 11.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 19.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +76.0313 36.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 12.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 76.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +89.023869 12.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +95.012758 18.0 "Theoretical m/z 95.012758, Mass diff 0.013 (134.29 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-3H]+, Rule of HR True" +96.992021 229.0 "Theoretical m/z 96.992021, Mass diff 0.008 (82.26 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-3H]+, Rule of HR True" +103.01839 15.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +112.015494 70.0 "Theoretical m/z 112.015494, Mass diff 0.015 (138.34 ppm), SMILES O=CC=C(C(=O)O)C, Annotation [C5H6O3-2H]+, Rule of HR False" +115.00259 25.0 "Theoretical m/z 115.00259, Mass diff 0.003 (22.52 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4-H]+, Rule of HR True" +117.01824 46.0 "Theoretical m/z 117.01824, Mass diff 0.018 (155.9 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4+H]+, Rule of HR True" +122.000394 112.0 "Theoretical m/z 122.000394, Mass diff 0 (0 ppm), Formula C6H2O3" +125.023869 12.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +127.039519 25.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +131.033888 31.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=C(O)C=C(C(=O)O)C, Annotation [C5H6O4+H]+, Rule of HR True" +133.028954 133.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +141.018784 108.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +150.031694 20.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 50.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 79.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 14.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.050084 55.0 "Theoretical m/z 169.050084, Mass diff 0.05 (0 ppm), Formula C8H9O4" +171.102119 20.0 "Theoretical m/z 171.102119, Mass diff 0.102 (0 ppm), Formula C9H15O3" +184.109944 1000.0 "Theoretical m/z 184.109944, Mass diff 0.109 (0 ppm), Formula C10H16O3" +199.003134 11.0 "Theoretical m/z 199.003134, Mass diff 0.003 (0 ppm), Formula C11H3O4" +214.998458 16.0 "Theoretical m/z 214.998458, Mass diff -0.002 (0 ppm), Formula C10H7O2Si2" +230.993372 48.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +258.988287 688.0 "Theoretical m/z 258.988287, Mass diff -0.012 (0 ppm), Formula C11H7O4Si2" + +NAME: M001226_A140017-101-xxx_NA_1403,84_TRUE_VAR5_ALK_Hydantoin, 5-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1403.84 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: VMAQYKGITHDWKL-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8) +SMILES: CC1C(=O)NC(=O)N1 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +70.028741 146.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 168.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +80.984529 15.0 "Theoretical m/z 80.984529, Mass diff 0.015 (191 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-6H]+, Rule of HR False" +84.008005 24.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +85.039636 46.0 "Theoretical m/z 85.039636, Mass diff 0.04 (466.31 ppm), SMILES O=C(N)C(N)C, Annotation [C3H8N2O-3H]+, Rule of HR True" +86.023655 69.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-H]+, Rule of HR True" +99.018901 40.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-H]+, Rule of HR True" +100.039302 1000.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CNC(C=O)C, Annotation [C4H7NO2-H]+, Rule of HR True" +103.01839 16.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +113.060255 13.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.042382 62.0 "Theoretical m/z 114.042382, Mass diff 0.042 (371.77 ppm), SMILES O=C1NC(=O)C(N1)C, Annotation [C4H6N2O2]+, Rule of HR False" +115.050207 103.0 "Theoretical m/z 115.050207, Mass diff 0.05 (436.58 ppm), SMILES O=C1NC(=O)C(N1)C, Annotation [C4H6N2O2+H]+, Rule of HR True" +117.03404 165.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +127.042199 15.0 "Theoretical m/z 127.042199, Mass diff 0.042 (0 ppm), Formula C9H5N" +128.050024 40.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 26.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 16.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 11.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +144.021129 26.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +158.036779 13.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +169.110279 13.0 "Theoretical m/z 169.110279, Mass diff 0.11 (0 ppm), Formula C9H15NO2" +174.055503 29.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +190.998458 17.0 "Theoretical m/z 190.998458, Mass diff -0.002 (0 ppm), Formula C8H7O2Si2" +199.003543 24.0 "Theoretical m/z 199.003543, Mass diff 0.003 (0 ppm), Formula C10H7OSi2" +243.004606 324.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +258.121981 57.0 "Theoretical m/z 258.121981, Mass diff 0.121 (0 ppm), Formula C10H22N2O2Si2" + +NAME: M000024_A141001-101-xxx_NA_1390,58_TRUE_VAR5_ALK_Serine, O-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1390.58 +PRECURSORMZ: 291.495451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H25NO4Si2 +INCHIKEY: VZXPDPZARILFQX-BYPYZUCNSA-N +INCHI: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 +SMILES: CC(=O)OC[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +76.039305 37.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 44.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.02058 130.0 "Theoretical m/z 84.02058, Mass diff 0.021 (245.01 ppm), SMILES O=C(OCC)C, Annotation [C4H8O2-4H]+, Rule of HR False" +87.044056 14.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(OCC)C, Annotation [C4H8O2-H]+, Rule of HR True" +88.039302 32.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-H]+, Rule of HR True" +98.060589 10.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 208.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062778 36.0 "Theoretical m/z 103.062778, Mass diff 0.063 (609.5 ppm), SMILES O=C(OCC[N+])C, Annotation [C4H10NO2-H]+, Rule of HR True" +113.99476 55.0 "Theoretical m/z 113.99476, Mass diff 0.005 (45.97 ppm), SMILES O=COCCC(=O)[O-], Annotation [C4H5O4-3H]+, Rule of HR True" +116.01041 535.0 "Theoretical m/z 116.01041, Mass diff 0.01 (89.74 ppm), SMILES O=COCCC(=O)[O-], Annotation [C4H5O4-H]+, Rule of HR True" +119.057691 14.0 "Theoretical m/z 119.057691, Mass diff 0.058 (484.8 ppm), SMILES O=COCC(C=O)[N+], Annotation [C4H8NO3+H]+, Rule of HR True" +130.026065 27.0 "Theoretical m/z 130.026065, Mass diff 0.026 (200.5 ppm), SMILES O=C([O-])CCOC(=O)C, Annotation [C5H7O4-H]+, Rule of HR True" +131.057697 51.0 "Theoretical m/z 131.057697, Mass diff 0.058 (440.43 ppm), SMILES O=CC([N+])COC(=O)C, Annotation [C5H10NO3-H]+, Rule of HR True" +132.041716 569.0 "Theoretical m/z 132.041716, Mass diff 0.042 (316.03 ppm), SMILES O=C([O-])CCOC(=O)C, Annotation [C5H7O4+H]+, Rule of HR True" +142.026609 15.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.021129 63.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 39.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 26.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 1000.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +186.031694 20.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.071154 44.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +215.993706 115.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +218.139233 157.0 "Theoretical m/z 218.139233, Mass diff 0.139 (0 ppm), Formula C10H20NO4" +230.993372 17.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +247.983536 10.0 "Theoretical m/z 247.983536, Mass diff -0.017 (0 ppm), Formula C9H6NO4Si2" + +NAME: M000919_A141010-101-xxx_NA_1411,99_TRUE_VAR5_ALK_Pentanedioic acid, 2-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1411.99 +PRECURSORMZ: 290.507451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H26O4Si2 +INCHIKEY: AQYCMVICBNBXNA-UHFFFAOYSA-N +INCHI: InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) +SMILES: CC(CCC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +70.004933 40.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-4H]+, Rule of HR False" +72.020583 301.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 180.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 15.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.041317 34.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-4H]+, Rule of HR False" +83.049142 1000.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-3H]+, Rule of HR True" +86.036231 160.0 "Theoretical m/z 86.036231, Mass diff 0.036 (421.29 ppm), SMILES O=C(O)C(C)C, Annotation [C4H8O2-2H]+, Rule of HR False" +88.051881 63.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)C(C)C, Annotation [C4H8O2]+, Rule of HR False" +91.01839 10.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +95.013304 11.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.028954 15.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 86.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.059703 131.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)C(C)CC, Annotation [C5H10O2-H]+, Rule of HR True" +105.03404 17.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.028954 10.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.044053 91.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES O=CCCC(C=O)C, Annotation [C6H10O2-3H]+, Rule of HR True" +113.023324 93.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-3H]+, Rule of HR True" +115.038974 94.0 "Theoretical m/z 115.038974, Mass diff 0.039 (338.91 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-H]+, Rule of HR True" +116.046799 253.0 "Theoretical m/z 116.046799, Mass diff 0.047 (403.44 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3]+, Rule of HR False" +119.013304 30.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +125.023869 10.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +128.04679 12.0 "Theoretical m/z 128.04679, Mass diff 0.047 (365.54 ppm), SMILES O=CCCC(C(=O)O)C, Annotation [C6H10O3-2H]+, Rule of HR False" +129.054615 439.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES O=CCCC(C(=O)O)C, Annotation [C6H10O3-H]+, Rule of HR True" +132.041718 40.0 "Theoretical m/z 132.041718, Mass diff 0.042 (316.05 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4]+, Rule of HR False" +133.049543 220.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4+H]+, Rule of HR True" +141.018784 24.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 171.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +144.021129 191.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.057359 131.0 "Theoretical m/z 146.057359, Mass diff 0.057 (392.87 ppm), SMILES O=C(O)CCC(C(=O)O)C, Annotation [C6H10O4]+, Rule of HR False" +150.031694 117.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.050084 535.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +162.031694 67.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +171.08099 11.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.109944 840.0 "Theoretical m/z 172.109944, Mass diff 0.109 (0 ppm), Formula C9H16O3" +175.039519 12.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 134.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +199.956585 97.0 "Theoretical m/z 199.956585, Mass diff -0.044 (0 ppm), Formula C9O4Si" +203.034434 51.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 544.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 57.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +230.993372 283.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +246.988287 210.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +275.019587 480.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" + +NAME: M000462_A142006-101-xxx_NA_1397,96_TRUE_VAR5_ALK_Thymine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1397.96 +PRECURSORMZ: 270.480451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O2Si2 +INCHIKEY: RWQNBRDOKXIBIV-UHFFFAOYSA-N +INCHI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +SMILES: CC1=CNC(=O)NC1=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +69.992357 39.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 61.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +83.023988 17.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-3H]+, Rule of HR True" +84.044391 52.0 "Theoretical m/z 84.044391, Mass diff 0.044 (528.47 ppm), SMILES O=C(N)C(=C)C, Annotation [C4H7NO-H]+, Rule of HR True" +86.060041 49.0 "Theoretical m/z 86.060041, Mass diff 0.06 (698.16 ppm), SMILES O=C(N)C(=C)C, Annotation [C4H7NO+H]+, Rule of HR True" +92.984529 12.0 "Theoretical m/z 92.984529, Mass diff 0.015 (166.35 ppm), SMILES O=CNC(=O)C=C, Annotation [C4H5NO2-6H]+, Rule of HR False" +98.023652 18.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CNC(=O)CC, Annotation [C4H7NO2-3H]+, Rule of HR True" +99.055286 49.0 "Theoretical m/z 99.055286, Mass diff 0.055 (558.45 ppm), SMILES O=C(N)C(=CN)C, Annotation [C4H8N2O-H]+, Rule of HR True" +100.039302 156.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CNC(=O)CC, Annotation [C4H7NO2-H]+, Rule of HR True" +103.050207 13.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=CNC(=O)NC, Annotation [C3H6N2O2+H]+, Rule of HR True" +105.03404 16.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +106.041865 78.0 "Theoretical m/z 106.041865, Mass diff 0.041 (0 ppm), Formula C7H6O" +110.011076 20.0 "Theoretical m/z 110.011076, Mass diff 0.011 (100.69 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2-2H]+, Rule of HR False" +113.034552 717.0 "Theoretical m/z 113.034552, Mass diff 0.035 (305.77 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2+H]+, Rule of HR True" +117.065855 34.0 "Theoretical m/z 117.065855, Mass diff 0.066 (562.86 ppm), SMILES O=C(N)NC(=O)CC, Annotation [C4H8N2O2+H]+, Rule of HR True" +120.021129 214.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +127.050207 29.0 "Theoretical m/z 127.050207, Mass diff 0.05 (395.33 ppm), SMILES O=C1NC=C(C(=O)N1)C, Annotation [C5H6N2O2+H]+, Rule of HR True" +131.04969 124.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 73.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +139.075905 19.0 "Theoretical m/z 139.075905, Mass diff 0.075 (0 ppm), Formula C8H11O2" +140.050024 183.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +154.065674 17.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +157.076573 17.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.036779 50.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +169.076573 20.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +174.055503 15.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +181.110279 17.0 "Theoretical m/z 181.110279, Mass diff 0.11 (0 ppm), Formula C10H15NO2" +183.001464 18.0 "Theoretical m/z 183.001464, Mass diff 0.001 (0 ppm), Formula C9H3N2OSi" +184.999126 64.0 "Theoretical m/z 184.999126, Mass diff -0.001 (0 ppm), Formula C8H5N2Si2" +196.999126 34.0 "Theoretical m/z 196.999126, Mass diff -0.001 (0 ppm), Formula C9H5N2Si2" +211.998792 13.0 "Theoretical m/z 211.998792, Mass diff -0.002 (0 ppm), Formula C10H6NOSi2" +224.994041 11.0 "Theoretical m/z 224.994041, Mass diff -0.007 (0 ppm), Formula C10H5N2OSi2" +239.009691 92.0 "Theoretical m/z 239.009691, Mass diff 0.009 (0 ppm), Formula C11H7N2OSi2" +255.004606 1000.0 "Theoretical m/z 255.004606, Mass diff 0.004 (0 ppm), Formula C11H7N2O2Si2" +269.114156 24.0 "Theoretical m/z 269.114156, Mass diff 0.114 (0 ppm), Formula C11H21N2O2Si2" +270.121981 434.0 "Theoretical m/z 270.121981, Mass diff 0.121 (0 ppm), Formula C11H22N2O2Si2" + +NAME: M000920_A142009-101-xxx_NA_1421,75_TRUE_VAR5_ALK_Pentanedioic acid, 3-methyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1421.75 +PRECURSORMZ: 290.507451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H26O4Si2 +INCHIKEY: XJMMNTGIMDZPMU-UHFFFAOYSA-N +INCHI: InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) +SMILES: CC(CC(=O)O)CC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 49 +70.041319 205.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=CCCC, Annotation [C4H8O-2H]+, Rule of HR False" +72.056969 436.0 "Theoretical m/z 72.056969, Mass diff 0.057 (791.24 ppm), SMILES O=CCCC, Annotation [C4H8O]+, Rule of HR False" +76.0313 211.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +81.03404 13.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.041317 56.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CCC(C)C, Annotation [C5H10O-4H]+, Rule of HR False" +83.049142 102.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CCC(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +85.064792 57.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES O=CCC(C)C, Annotation [C5H10O-H]+, Rule of HR True" +87.044056 35.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-H]+, Rule of HR True" +88.051881 106.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2]+, Rule of HR False" +91.01839 10.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +95.013304 64.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.028954 27.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 363.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.059703 245.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CC(C)C, Annotation [C5H10O2-H]+, Rule of HR True" +105.03404 21.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.028954 17.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.044053 140.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES O=CCC(C)CC=O, Annotation [C6H10O2-3H]+, Rule of HR True" +113.059703 64.0 "Theoretical m/z 113.059703, Mass diff 0.06 (528.35 ppm), SMILES O=CCC(C)CC=O, Annotation [C6H10O2-H]+, Rule of HR True" +115.075354 68.0 "Theoretical m/z 115.075354, Mass diff 0.075 (655.25 ppm), SMILES O=CCC(C)CC=O, Annotation [C6H10O2+H]+, Rule of HR True" +116.046799 415.0 "Theoretical m/z 116.046799, Mass diff 0.047 (403.44 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3]+, Rule of HR False" +117.054624 646.0 "Theoretical m/z 117.054624, Mass diff 0.055 (466.88 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3+H]+, Rule of HR True" +125.023869 10.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +127.039519 21.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.04679 66.0 "Theoretical m/z 128.04679, Mass diff 0.047 (365.54 ppm), SMILES O=CCC(C)CC(=O)O, Annotation [C6H10O3-2H]+, Rule of HR False" +129.054615 76.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES O=CCC(C)CC(=O)O, Annotation [C6H10O3-H]+, Rule of HR True" +130.06244 263.0 "Theoretical m/z 130.06244, Mass diff 0.062 (480.31 ppm), SMILES O=CCC(C)CC(=O)O, Annotation [C6H10O3]+, Rule of HR False" +133.049543 254.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4+H]+, Rule of HR True" +141.018784 126.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 397.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 66.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +156.078644 12.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 156.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 555.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +162.031694 37.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +171.08099 10.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.109944 1000.0 "Theoretical m/z 172.109944, Mass diff 0.109 (0 ppm), Formula C9H16O3" +175.039519 18.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +185.117769 129.0 "Theoretical m/z 185.117769, Mass diff 0.117 (0 ppm), Formula C10H17O3" +189.018784 82.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 26.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +199.956585 217.0 "Theoretical m/z 199.956585, Mass diff -0.044 (0 ppm), Formula C9O4Si" +203.034434 14.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 326.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +214.998458 15.0 "Theoretical m/z 214.998458, Mass diff -0.002 (0 ppm), Formula C10H7O2Si2" +217.050084 124.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +230.993372 24.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +233.009022 27.0 "Theoretical m/z 233.009022, Mass diff 0.008 (0 ppm), Formula C10H9O3Si2" +246.988287 248.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +275.019587 727.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" + +NAME: M000228_A143005-101-xxx_NA_1422,06_PRED_VAR5_ALK_Butyric acid, 2-amino-, DL- (3TMS) (Derivate not found) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1422.06 +PRECURSORMZ: 319.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO2Si3 +INCHIKEY: QWCKQJZIFLGMSD-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +SMILES: CCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +70.00493 10.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +77.026549 16.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 13.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.028403 15.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 22.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 12.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.044604 15.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 54.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 18.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2]+, Rule of HR False" +112.052429 29.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +114.055503 435.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 26.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 13.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.050024 177.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 98.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 155.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +158.036779 21.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 55.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +175.063329 10.0 "Theoretical m/z 175.063329, Mass diff 0.063 (0 ppm), Formula C10H9NO2" +186.091889 33.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +188.071154 24.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.094629 23.0 "Theoretical m/z 191.094629, Mass diff 0.094 (0 ppm), Formula C11H13NO2" +202.086804 1000.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +205.110279 56.0 "Theoretical m/z 205.110279, Mass diff 0.11 (0 ppm), Formula C12H15NO2" +215.993706 22.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +245.986283 22.0 "Theoretical m/z 245.986283, Mass diff -0.014 (0 ppm), Formula C9H8NO2Si3" +275.975718 243.0 "Theoretical m/z 275.975718, Mass diff -0.025 (0 ppm), Formula C13H6NOSi3" +289.954983 10.0 "Theoretical m/z 289.954983, Mass diff -0.046 (0 ppm), Formula C13H4NO2Si3" +304.064533 64.0 "Theoretical m/z 304.064533, Mass diff 0.064 (0 ppm), Formula C13H18NO2Si3" + +NAME: M000925_A143014-101-xxx_NA_1436,91_TRUE_VAR5_ALK_Maleamic acid (2TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1436.91 +PRECURSORMZ: 259.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H21NO3Si2 +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +SMILES: C(=C\C(=O)O)\C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +70.028743 242.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 417.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +76.0313 317.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 30.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +79.989285 603.0 "Theoretical m/z 79.989285, Mass diff 0.011 (133.94 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-4H]+, Rule of HR False" +83.01276 447.0 "Theoretical m/z 83.01276, Mass diff 0.013 (153.73 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-H]+, Rule of HR True" +86.01565 121.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.023869 47.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +96.044939 31.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.01583 38.0 "Theoretical m/z 97.01583, Mass diff 0.016 (163.19 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2-2H]+, Rule of HR False" +98.023655 157.0 "Theoretical m/z 98.023655, Mass diff 0.024 (241.37 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2-H]+, Rule of HR True" +100.039305 349.0 "Theoretical m/z 100.039305, Mass diff 0.039 (393.05 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2+H]+, Rule of HR True" +103.01839 67.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 28.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +110.036779 81.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +112.016044 136.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +115.026398 146.0 "Theoretical m/z 115.026398, Mass diff 0.026 (229.55 ppm), SMILES O=C(O)C=CC(=O)N, Annotation [C4H5NO3]+, Rule of HR False" +117.03404 109.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 38.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +124.016044 42.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +126.031694 185.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 161.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.04969 117.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 343.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 19.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +141.055169 201.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +142.062994 1000.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +145.028954 17.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +146.024203 34.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.031694 86.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.062994 716.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +157.086469 34.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +168.066068 16.0 "Theoretical m/z 168.066068, Mass diff 0.066 (0 ppm), Formula C8H10NO3" +169.086469 517.0 "Theoretical m/z 169.086469, Mass diff 0.086 (0 ppm), Formula C9H13O3" +172.097368 23.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +174.031694 18.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +199.998792 14.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +201.000796 17.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +213.996045 69.0 "Theoretical m/z 213.996045, Mass diff -0.005 (0 ppm), Formula C10H4NO3Si" +227.993706 507.0 "Theoretical m/z 227.993706, Mass diff -0.007 (0 ppm), Formula C10H6NO2Si2" +241.972971 24.0 "Theoretical m/z 241.972971, Mass diff -0.028 (0 ppm), Formula C10H4NO3Si2" +243.988621 971.0 "Theoretical m/z 243.988621, Mass diff -0.012 (0 ppm), Formula C10H6NO3Si2" +259.105997 51.0 "Theoretical m/z 259.105997, Mass diff 0.105 (0 ppm), Formula C10H21NO3Si2" + +NAME: M000027_A144001-101-xxx_NA_1423,86_TRUE_VAR5_ALK_Alanine, beta- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1423.86 +PRECURSORMZ: 305.642451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H31NO2Si3 +INCHIKEY: UCMIRNVEIXFBKS-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) +SMILES: C(C[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +70.005479 33.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.02058 73.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 17.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 36.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 16.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.007825 25.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +86.01565 512.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +99.044604 63.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 349.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 27.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +113.060255 20.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 23.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.042199 24.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 53.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.03404 70.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 22.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +129.03404 22.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 161.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 274.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 22.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +146.024203 52.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 10.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 82.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.076239 25.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.078979 11.0 "Theoretical m/z 177.078979, Mass diff 0.078 (0 ppm), Formula C10H11NO2" +188.071154 21.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.086804 12.0 "Theoretical m/z 190.086804, Mass diff 0.086 (0 ppm), Formula C11H12NO2" +204.102454 14.0 "Theoretical m/z 204.102454, Mass diff 0.102 (0 ppm), Formula C12H14NO2" +216.996119 27.0 "Theoretical m/z 216.996119, Mass diff -0.004 (0 ppm), Formula C9H9OSi3" +232.007019 50.0 "Theoretical m/z 232.007019, Mass diff 0.006 (0 ppm), Formula C9H10NOSi3" +248.001933 776.0 "Theoretical m/z 248.001933, Mass diff 0.001 (0 ppm), Formula C9H10NO2Si3" +250.980469 22.0 "Theoretical m/z 250.980469, Mass diff -0.02 (0 ppm), Formula C12H7OSi3" +288.033233 12.0 "Theoretical m/z 288.033233, Mass diff 0.033 (0 ppm), Formula C12H14NO2Si3" +290.048883 202.0 "Theoretical m/z 290.048883, Mass diff 0.048 (0 ppm), Formula C12H16NO2Si3" +304.158434 24.0 "Theoretical m/z 304.158434, Mass diff 0.158 (0 ppm), Formula C12H30NO2Si3" + +NAME: M000033_A144003-101-xxx_NA_1422,05_TRUE_VAR5_ALK_Aspartic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1422.05 +PRECURSORMZ: 277.468451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H23NO4Si2 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)O)[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +70.00493 126.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 86.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039307 76.0 "Theoretical m/z 76.039307, Mass diff 0.039 (517.2 ppm), SMILES O=C(O)C[N+], Annotation [C2H6NO2]+, Rule of HR False" +84.044939 10.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 23.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.04713 15.0 "Theoretical m/z 89.04713, Mass diff 0.047 (529.55 ppm), SMILES O=C(O)C(C)[N+], Annotation [C3H8NO2-H]+, Rule of HR True" +91.06278 10.0 "Theoretical m/z 91.06278, Mass diff 0.063 (689.89 ppm), SMILES O=C(O)C(C)[N+], Annotation [C3H8NO2+H]+, Rule of HR True" +97.999849 12.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +99.007669 16.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-3H]+, Rule of HR True" +100.015499 127.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +102.031149 53.0 "Theoretical m/z 102.031149, Mass diff 0.031 (305.38 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3+H]+, Rule of HR True" +115.002585 19.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C([O-])CCC(=O)O, Annotation [C4H5O4-2H]+, Rule of HR False" +116.01041 416.0 "Theoretical m/z 116.01041, Mass diff 0.01 (89.74 ppm), SMILES O=C([O-])CCC(=O)O, Annotation [C4H5O4-H]+, Rule of HR True" +117.042041 476.0 "Theoretical m/z 117.042041, Mass diff 0.042 (359.33 ppm), SMILES O=CCC(C(=O)O)[N+], Annotation [C4H8NO3-H]+, Rule of HR True" +128.034768 34.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 573.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.036958 51.0 "Theoretical m/z 133.036958, Mass diff 0.037 (277.88 ppm), SMILES O=C([O-])CC(C(=O)O)[N+], Annotation [C4H7NO4]+, Rule of HR False" +144.021129 82.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 52.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +159.044604 45.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 1000.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.097368 16.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +174.031694 13.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +201.999186 39.0 "Theoretical m/z 201.999186, Mass diff -0.001 (0 ppm), Formula C5H8NO4Si2" +220.006609 32.0 "Theoretical m/z 220.006609, Mass diff 0.006 (0 ppm), Formula C9H6NO4Si" +234.004271 66.0 "Theoretical m/z 234.004271, Mass diff 0.004 (0 ppm), Formula C9H8NO3Si2" +243.988621 11.0 "Theoretical m/z 243.988621, Mass diff -0.012 (0 ppm), Formula C10H6NO3Si2" +244.972637 93.0 "Theoretical m/z 244.972637, Mass diff -0.028 (0 ppm), Formula C10H5O4Si2" +261.999186 21.0 "Theoretical m/z 261.999186, Mass diff -0.001 (0 ppm), Formula C10H8NO4Si2" + +NAME: M000597_A144008-101-xxx_NA_1431,57_TRUE_VAR5_ALK_Erythronic acid-1,4-lactone (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1431.57 +PRECURSORMZ: 262.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22O4Si2 +INCHIKEY: SGMJBNSHAZVGMC-PWNYCUMCSA-N +INCHI: InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1 +SMILES: C1[C@H]([C@H](C(=O)O1)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +71.984196 107.0 "Theoretical m/z 71.984196, Mass diff 0.016 (219.5 ppm), SMILES O=C(O)CO, Annotation [C2H4O3-4H]+, Rule of HR False" +76.015496 73.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +83.012758 78.0 "Theoretical m/z 83.012758, Mass diff 0.013 (153.71 ppm), SMILES O=C1OCCC1, Annotation [C4H6O2-3H]+, Rule of HR True" +85.028408 49.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=C1OCCC1, Annotation [C4H6O2-H]+, Rule of HR True" +87.007669 80.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=C(OC)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 74.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(OC)CO, Annotation [C3H6O3-H]+, Rule of HR True" +94.041865 58.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +99.008219 69.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023319 693.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +103.038969 1000.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3+H]+, Rule of HR True" +111.008219 10.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 25.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 101.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +116.047344 353.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.033888 38.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4+H]+, Rule of HR True" +129.03404 226.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 344.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 315.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +143.070819 12.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 10.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 19.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.050084 43.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.052429 45.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +175.039519 13.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 192.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 487.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.948768 13.0 "Theoretical m/z 191.948768, Mass diff -0.052 (0 ppm), Formula C10OSi2" +202.998458 35.0 "Theoretical m/z 202.998458, Mass diff -0.002 (0 ppm), Formula C9H7O2Si2" +203.933512 61.0 "Theoretical m/z 203.933512, Mass diff -0.067 (0 ppm), Formula C7O4Si2" +206.993372 31.0 "Theoretical m/z 206.993372, Mass diff -0.007 (0 ppm), Formula C8H7O3Si2" +216.99571 62.0 "Theoretical m/z 216.99571, Mass diff -0.005 (0 ppm), Formula C10H5O4Si" +218.993372 210.0 "Theoretical m/z 218.993372, Mass diff -0.007 (0 ppm), Formula C9H7O3Si2" +233.009022 48.0 "Theoretical m/z 233.009022, Mass diff 0.008 (0 ppm), Formula C10H9O3Si2" +246.988287 523.0 "Theoretical m/z 246.988287, Mass diff -0.012 (0 ppm), Formula C10H7O4Si2" +262.105662 145.0 "Theoretical m/z 262.105662, Mass diff 0.105 (0 ppm), Formula C10H22O4Si2" + +NAME: M000884_A145012-101-xxx_NA_1455,34_TRUE_VAR5_ALK_Isobutanoic acid, 3-amino- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1455.34 +PRECURSORMZ: 319.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO2Si3 +INCHIKEY: QCHPKSFMDHPSNR-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) +SMILES: CC(C[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 25 +72.02058 25.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +85.028403 11.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 466.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])C(C)C, Annotation [C4H7O2-H]+, Rule of HR True" +99.044604 15.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 331.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 14.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C(C)C[N+], Annotation [C4H9NO2]+, Rule of HR False" +113.060255 18.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 32.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.050024 22.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.03404 46.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 20.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +129.03404 16.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 166.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 229.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 18.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +144.021129 11.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 26.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +160.052429 27.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.078979 17.0 "Theoretical m/z 177.078979, Mass diff 0.078 (0 ppm), Formula C10H11NO2" +245.986283 12.0 "Theoretical m/z 245.986283, Mass diff -0.014 (0 ppm), Formula C9H8NO2Si3" +248.001933 374.0 "Theoretical m/z 248.001933, Mass diff 0.001 (0 ppm), Formula C9H10NO2Si3" +250.998458 14.0 "Theoretical m/z 250.998458, Mass diff -0.002 (0 ppm), Formula C13H7O2Si2" +304.064533 131.0 "Theoretical m/z 304.064533, Mass diff 0.064 (0 ppm), Formula C13H18NO2Si3" + +NAME: M000019_A146001-101-xxx_NA_1441,44_TRUE_VAR5_ALK_Homoserine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1441.44 +PRECURSORMZ: 335.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO3Si3 +INCHIKEY: UKAUYVFTDYCKQA-VKHMYHEASA-N +INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +SMILES: C(CO)[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +70.00493 22.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 50.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 16.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.083517 19.0 "Theoretical m/z 77.083517, Mass diff 0.084 (1084.64 ppm), SMILES OCCC[N+], Annotation [C3H10NO+H]+, Rule of HR True" +83.012753 10.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-4H]+, Rule of HR False" +84.020578 29.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.036228 27.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 22.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 160.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.031147 87.0 "Theoretical m/z 102.031147, Mass diff 0.031 (305.36 ppm), SMILES O=C([O-])CCCO, Annotation [C4H7O3-H]+, Rule of HR True" +103.062778 483.0 "Theoretical m/z 103.062778, Mass diff 0.063 (609.5 ppm), SMILES O=CC([N+])CCO, Annotation [C4H10NO2-H]+, Rule of HR True" +112.016044 15.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 28.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 37.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.057694 16.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C([N+])CCO, Annotation [C4H9NO3]+, Rule of HR False" +128.034768 632.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.04969 92.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 108.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 12.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 30.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 17.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 12.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 41.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 10.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +188.071154 12.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +202.062994 61.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +215.996848 20.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 19.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.009357 48.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +232.003877 18.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +292.028148 42.0 "Theoretical m/z 292.028148, Mass diff 0.028 (0 ppm), Formula C11H14NO3Si3" +320.059448 18.0 "Theoretical m/z 320.059448, Mass diff 0.059 (0 ppm), Formula C13H18NO3Si3" +335.176824 10.0 "Theoretical m/z 335.176824, Mass diff 0.176 (0 ppm), Formula C13H33NO3Si3" + +NAME: M000664_A146007-101-xxx_NA_1470,57_TRUE_VAR5_ALK_Butanoic acid, 4-amino-3-hydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1470.57 +PRECURSORMZ: 335.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO3Si3 +INCHIKEY: YQGDEPYYFWUPGO-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) +SMILES: C(C(CN)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 21 +72.020583 33.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.075689 18.0 "Theoretical m/z 76.075689, Mass diff 0.076 (995.91 ppm), SMILES OC(C)CN, Annotation [C3H9NO+H]+, Rule of HR True" +84.044389 36.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=CCCCN, Annotation [C4H9NO-3H]+, Rule of HR True" +86.060039 22.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=CCCCN, Annotation [C4H9NO-H]+, Rule of HR True" +100.052429 16.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.047133 34.0 "Theoretical m/z 101.047133, Mass diff 0.047 (466.66 ppm), SMILES O=C(O)CCCN, Annotation [C4H9NO2-2H]+, Rule of HR False" +102.054958 1000.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C(O)CCCN, Annotation [C4H9NO2-H]+, Rule of HR True" +115.039519 10.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +116.047344 35.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +128.034768 63.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.04969 22.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 56.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 16.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +156.078644 26.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 18.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +188.071154 11.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 20.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +214.062994 13.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +230.009357 18.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +245.009022 26.0 "Theoretical m/z 245.009022, Mass diff 0.008 (0 ppm), Formula C11H9O3Si2" +306.043798 24.0 "Theoretical m/z 306.043798, Mass diff 0.043 (0 ppm), Formula C12H16NO3Si3" + +NAME: M000921_A146010-101-xxx_NA_1461,16_TRUE_VAR5_ALK_Proline, 3-hydroxy-, trans- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1461.16 +PRECURSORMZ: 347.679451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H33NO3Si3 +INCHIKEY: BJBUEDPLEOHJGE-IMJSIDKUSA-N +INCHI: InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 +SMILES: C1C[NH2+][C@@H]([C@H]1O)C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +70.00493 18.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.072948 20.0 "Theoretical m/z 71.072948, Mass diff 0.073 (1027.44 ppm), SMILES C1CC[N+]C1, Annotation [C4H10N-H]+, Rule of HR True" +72.02058 48.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 32.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +83.012755 16.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-5H]+, Rule of HR True" +84.020578 17.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +85.028406 27.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-3H]+, Rule of HR True" +85.999849 29.0 "Theoretical m/z 85.999849, Mass diff 0 (1.76 ppm), SMILES O=C([O-])CCO, Annotation [C3H5O3-3H]+, Rule of HR True" +96.020583 11.0 "Theoretical m/z 96.020583, Mass diff 0.021 (214.41 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-5H]+, Rule of HR True" +98.023658 16.0 "Theoretical m/z 98.023658, Mass diff 0.024 (241.41 ppm), SMILES O=C([O-])C(C)[N+]C, Annotation [C4H9NO2-5H]+, Rule of HR True" +99.067867 21.0 "Theoretical m/z 99.067867, Mass diff 0.068 (685.52 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO-H]+, Rule of HR True" +100.015497 85.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES O=C([O-])CC(O)C, Annotation [C4H7O3-3H]+, Rule of HR True" +103.062778 28.0 "Theoretical m/z 103.062778, Mass diff 0.063 (609.5 ppm), SMILES O=CC(CO)[N+]C, Annotation [C4H10NO2-H]+, Rule of HR True" +112.016044 18.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +113.047133 21.0 "Theoretical m/z 113.047133, Mass diff 0.047 (417.11 ppm), SMILES O=C([O-])C1CCC[N+]1, Annotation [C5H9NO2-2H]+, Rule of HR False" +115.062778 45.0 "Theoretical m/z 115.062778, Mass diff 0.063 (545.9 ppm), SMILES O=CC1[N+]CCC1(O), Annotation [C5H10NO2-H]+, Rule of HR True" +117.078428 33.0 "Theoretical m/z 117.078428, Mass diff 0.078 (670.33 ppm), SMILES O=CC1[N+]CCC1(O), Annotation [C5H10NO2+H]+, Rule of HR True" +119.057694 20.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C(CO)[N+]C, Annotation [C4H9NO3]+, Rule of HR False" +124.016044 25.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +126.031694 21.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 16.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.057694 58.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C([O-])C1[N+]CCC1(O), Annotation [C5H9NO3]+, Rule of HR False" +133.028954 154.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 81.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +142.062994 68.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +156.078644 16.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 25.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +175.039519 12.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +188.071154 10.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +215.996848 16.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +228.078644 21.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +230.006215 1000.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +233.005881 17.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +304.028148 23.0 "Theoretical m/z 304.028148, Mass diff 0.028 (0 ppm), Formula C12H14NO3Si3" + +NAME: M000931_A146011-101-xxx_NA_1461,92_TRUE_VAR5_ALK_Iminodiacetic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1461.92 +PRECURSORMZ: 277.468451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H23NO4Si2 +INCHIKEY: NBZBKCUXIYYUSX-UHFFFAOYSA-N +INCHI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) +SMILES: C(C(=O)O)NCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 21 +70.028741 144.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCNC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 128.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCNC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 66.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +86.01565 40.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +88.039302 53.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)CNC, Annotation [C3H7NO2-H]+, Rule of HR True" +100.039302 23.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCNCC=O, Annotation [C4H7NO2-H]+, Rule of HR True" +101.047128 49.0 "Theoretical m/z 101.047128, Mass diff 0.047 (466.61 ppm), SMILES O=CCNCC=O, Annotation [C4H7NO2]+, Rule of HR False" +102.054953 168.0 "Theoretical m/z 102.054953, Mass diff 0.055 (538.75 ppm), SMILES O=CCNCC=O, Annotation [C4H7NO2+H]+, Rule of HR True" +103.01839 342.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +115.026396 12.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=CCNCC(=O)O, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 87.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCNCC(=O)O, Annotation [C4H7NO3-H]+, Rule of HR True" +128.034768 16.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 28.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +132.021129 384.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +144.021129 777.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +159.044604 47.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 1000.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +177.018784 20.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +187.133419 64.0 "Theoretical m/z 187.133419, Mass diff 0.133 (0 ppm), Formula C10H19O3" +234.004271 51.0 "Theoretical m/z 234.004271, Mass diff 0.004 (0 ppm), Formula C9H8NO3Si2" +277.116561 30.0 "Theoretical m/z 277.116561, Mass diff 0.116 (0 ppm), Formula C10H23NO4Si2" + +NAME: M000516_A148009-101-xxx_NA_1468,67_PRED_VAR5_ALK_Norvaline, DL- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1468.67 +PRECURSORMZ: 333.696451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H35NO2Si3 +INCHIKEY: SNDPXSYFESPGGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +SMILES: CCCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.00493 12.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.036569 27.0 "Theoretical m/z 71.036569, Mass diff 0.037 (515.06 ppm), SMILES O=CC(C)[N+], Annotation [C3H8NO-3H]+, Rule of HR True" +84.020578 14.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +85.064792 26.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES O=CCCCC, Annotation [C5H10O-H]+, Rule of HR True" +86.036228 26.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +99.044058 30.0 "Theoretical m/z 99.044058, Mass diff 0.044 (445.03 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-2H]+, Rule of HR False" +100.051883 72.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +103.099165 23.0 "Theoretical m/z 103.099165, Mass diff 0.099 (962.77 ppm), SMILES O=CC([N+])CCC, Annotation [C5H12NO+H]+, Rule of HR True" +112.052429 37.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +114.055503 21.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.042199 21.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +117.078431 31.0 "Theoretical m/z 117.078431, Mass diff 0.078 (670.35 ppm), SMILES O=C([O-])C([N+])CCC, Annotation [C5H11NO2]+, Rule of HR False" +119.013304 15.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.06808 31.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +128.050024 277.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 64.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 158.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 203.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +145.028954 14.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +158.036779 22.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 62.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +175.063329 14.0 "Theoretical m/z 175.063329, Mass diff 0.063 (0 ppm), Formula C10H9NO2" +186.091889 43.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +188.071154 20.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.094629 30.0 "Theoretical m/z 191.094629, Mass diff 0.094 (0 ppm), Formula C11H13NO2" +200.001933 49.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.086804 36.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +204.102454 16.0 "Theoretical m/z 204.102454, Mass diff 0.102 (0 ppm), Formula C12H14NO2" +215.993706 1000.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +219.008628 71.0 "Theoretical m/z 219.008628, Mass diff 0.008 (0 ppm), Formula C13H7Si2" +230.006215 25.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +246.00113 29.0 "Theoretical m/z 246.00113, Mass diff 0.001 (0 ppm), Formula C14H4NO2Si" +289.991368 226.0 "Theoretical m/z 289.991368, Mass diff -0.009 (0 ppm), Formula C14H8NOSi3" +292.991034 11.0 "Theoretical m/z 292.991034, Mass diff -0.01 (0 ppm), Formula C14H9O2Si3" +318.080183 101.0 "Theoretical m/z 318.080183, Mass diff 0.08 (0 ppm), Formula C14H20NO2Si3" + +NAME: M000940_A150006-101-xxx_NA_1504,91_TRUE_VAR5_ALK_Sorbitol, 1,4:3,6-dianhydro- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1504.91 +PRECURSORMZ: 290.507451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H26O4Si2 +INCHIKEY: KLDXJTOLSGUMSJ-JGWLITMVSA-N +INCHI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 +SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 38 +70.041319 53.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O1CCCC1, Annotation [C4H8O-2H]+, Rule of HR False" +72.056969 49.0 "Theoretical m/z 72.056969, Mass diff 0.057 (791.24 ppm), SMILES O1CCCC1, Annotation [C4H8O]+, Rule of HR False" +76.051881 81.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCOC, Annotation [C3H8O2]+, Rule of HR False" +81.033492 43.0 "Theoretical m/z 81.033492, Mass diff 0.033 (413.48 ppm), SMILES O1CCCC1C, Annotation [C5H10O-5H]+, Rule of HR True" +83.012755 19.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES OC1COCC1, Annotation [C4H8O2-5H]+, Rule of HR True" +85.028406 54.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES OC1COCC1, Annotation [C4H8O2-3H]+, Rule of HR True" +87.044056 43.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES OC1COCC1, Annotation [C4H8O2-H]+, Rule of HR True" +89.059706 139.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES OC1COCC1, Annotation [C4H8O2+H]+, Rule of HR True" +99.044053 50.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES O(C)C1COCC1, Annotation [C5H10O2-3H]+, Rule of HR True" +101.023324 850.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-3H]+, Rule of HR True" +104.046799 12.0 "Theoretical m/z 104.046799, Mass diff 0.047 (449.99 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3]+, Rule of HR False" +105.054624 36.0 "Theoretical m/z 105.054624, Mass diff 0.055 (520.23 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3+H]+, Rule of HR True" +111.044053 37.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES O1CCC2OCCC12, Annotation [C6H10O2-3H]+, Rule of HR True" +113.059703 22.0 "Theoretical m/z 113.059703, Mass diff 0.06 (528.35 ppm), SMILES O1CCC2OCCC12, Annotation [C6H10O2-H]+, Rule of HR True" +115.038972 102.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COCC1(OC), Annotation [C5H10O3-3H]+, Rule of HR True" +116.046797 590.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES OC1COCC1(OC), Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 1000.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COCC1(OC), Annotation [C5H10O3-H]+, Rule of HR True" +127.039519 22.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.054615 290.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES OC1COC2CCOC12, Annotation [C6H10O3-H]+, Rule of HR True" +132.041708 53.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 121.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 11.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 17.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.070819 305.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +146.057361 39.0 "Theoretical m/z 146.057361, Mass diff 0.057 (392.89 ppm), SMILES OC1COCC(O)COC1, Annotation [C6H11O4-H]+, Rule of HR True" +155.034434 34.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 259.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 180.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +167.034434 30.0 "Theoretical m/z 167.034434, Mass diff 0.034 (0 ppm), Formula C8H7O4" +183.102119 10.0 "Theoretical m/z 183.102119, Mass diff 0.102 (0 ppm), Formula C10H15O3" +185.117769 41.0 "Theoretical m/z 185.117769, Mass diff 0.117 (0 ppm), Formula C10H17O3" +189.018784 52.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +199.956585 11.0 "Theoretical m/z 199.956585, Mass diff -0.044 (0 ppm), Formula C9O4Si" +204.042259 157.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 19.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +230.993372 14.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +275.019587 75.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" +290.136962 34.0 "Theoretical m/z 290.136962, Mass diff 0.136 (0 ppm), Formula C12H26O4Si2" + +NAME: M000023_A151001-101-xxx_NA_1505,32_TRUE_VAR5_ALK_Serine, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1505.32 +PRECURSORMZ: 291.495451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H25NO4Si2 +INCHIKEY: JJIHLJJYMXLCOY-BYPYZUCNSA-N +INCHI: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 +SMILES: CC(=O)N[C@@H](CO)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +72.008005 83.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 88.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 114.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +82.065674 10.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +84.044389 234.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +87.031477 53.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-2H]+, Rule of HR False" +88.039302 103.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-H]+, Rule of HR True" +91.038969 12.0 "Theoretical m/z 91.038969, Mass diff 0.039 (428.23 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3+H]+, Rule of HR True" +98.023652 20.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +98.995098 105.0 "Theoretical m/z 98.995098, Mass diff 0.005 (49.51 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-4H]+, Rule of HR False" +100.002923 325.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.026396 687.0 "Theoretical m/z 103.026396, Mass diff 0.026 (256.27 ppm), SMILES O=C(O)C(N)CO, Annotation [C3H7NO3-2H]+, Rule of HR False" +111.031483 14.0 "Theoretical m/z 111.031483, Mass diff 0.031 (283.63 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-4H]+, Rule of HR False" +112.039308 64.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +114.018571 39.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +115.026396 54.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 1000.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 27.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.034768 25.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 45.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 80.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +131.021307 84.0 "Theoretical m/z 131.021307, Mass diff 0.021 (162.65 ppm), SMILES O=CNC(C(=O)O)CO, Annotation [C4H7NO4-2H]+, Rule of HR False" +132.029132 407.0 "Theoretical m/z 132.029132, Mass diff 0.029 (220.7 ppm), SMILES O=CNC(C(=O)O)CO, Annotation [C4H7NO4-H]+, Rule of HR True" +135.008219 19.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +142.026609 67.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 106.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +144.021129 376.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +156.078644 91.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 277.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +171.102119 254.0 "Theoretical m/z 171.102119, Mass diff 0.102 (0 ppm), Formula C9H15O3" +174.031694 363.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +184.097368 54.0 "Theoretical m/z 184.097368, Mass diff 0.097 (0 ppm), Formula C9H14NO3" +186.031694 583.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +201.000796 99.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +204.042259 14.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +216.99571 101.0 "Theoretical m/z 216.99571, Mass diff -0.005 (0 ppm), Formula C10H5O4Si" +247.983536 17.0 "Theoretical m/z 247.983536, Mass diff -0.017 (0 ppm), Formula C9H6NO4Si2" +258.004271 13.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" +261.003937 360.0 "Theoretical m/z 261.003937, Mass diff 0.003 (0 ppm), Formula C11H9O4Si2" +276.014836 85.0 "Theoretical m/z 276.014836, Mass diff 0.014 (0 ppm), Formula C11H10NO4Si2" + +NAME: M000013_A151002-101-xxx_NA_1501,28_TRUE_VAR5_ALK_Asparagine [-H2O] (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1501.28 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 11 +72.02058 143.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +86.036233 49.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +100.015499 1000.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +115.026394 833.0 "Theoretical m/z 115.026394, Mass diff 0.026 (229.51 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-H]+, Rule of HR True" +128.050024 506.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 71.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +142.065674 42.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +158.036779 64.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +171.001464 21.0 "Theoretical m/z 171.001464, Mass diff 0.001 (0 ppm), Formula C8H3N2OSi" +200.994041 49.0 "Theoretical m/z 200.994041, Mass diff -0.007 (0 ppm), Formula C8H5N2OSi2" +243.004606 339.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" + +NAME: M000931_A151020-101-xxx_NA_1521,37_TRUE_VAR5_ALK_Iminodiacetic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1521.37 +PRECURSORMZ: 349.651451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H31NO4Si3 +INCHIKEY: NBZBKCUXIYYUSX-UHFFFAOYSA-N +INCHI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) +SMILES: C(C(=O)O)NCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +70.028741 289.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCNC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 176.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCNC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 42.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 43.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.044939 17.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 140.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +88.039302 42.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)CNC, Annotation [C3H7NO2-H]+, Rule of HR True" +100.039302 100.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCNCC=O, Annotation [C4H7NO2-H]+, Rule of HR True" +103.01839 55.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +114.055503 34.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.026396 41.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=CCNCC(=O)O, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 102.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCNCC(=O)O, Annotation [C4H7NO3-H]+, Rule of HR True" +117.042046 126.0 "Theoretical m/z 117.042046, Mass diff 0.042 (359.37 ppm), SMILES O=CCNCC(=O)O, Annotation [C4H7NO3]+, Rule of HR False" +130.029289 41.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.034434 94.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.036958 166.0 "Theoretical m/z 133.036958, Mass diff 0.037 (277.88 ppm), SMILES O=C(O)CNCC(=O)O, Annotation [C4H7NO4]+, Rule of HR False" +142.026609 10.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.021129 243.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +156.078644 71.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +159.044604 17.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 35.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.039519 20.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +174.031694 19.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.018784 17.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +188.071154 11.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +204.042259 73.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +218.118104 49.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.081384 11.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +232.073559 1000.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +235.003543 11.0 "Theoretical m/z 235.003543, Mass diff 0.003 (0 ppm), Formula C13H7OSi2" +261.003937 22.0 "Theoretical m/z 261.003937, Mass diff 0.003 (0 ppm), Formula C11H9O4Si2" +306.007412 65.0 "Theoretical m/z 306.007412, Mass diff 0.007 (0 ppm), Formula C11H12NO4Si3" +334.038713 12.0 "Theoretical m/z 334.038713, Mass diff 0.038 (0 ppm), Formula C13H16NO4Si3" +349.156088 21.0 "Theoretical m/z 349.156088, Mass diff 0.156 (0 ppm), Formula C13H31NO4Si3" + +NAME: M000033_A152002-101-xxx_NA_1510,94_TRUE_VAR5_ALK_Aspartic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1510.94 +PRECURSORMZ: 349.651451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H31NO4Si3 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)O)[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.00493 82.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 66.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039307 25.0 "Theoretical m/z 76.039307, Mass diff 0.039 (517.2 ppm), SMILES O=C(O)C[N+], Annotation [C2H6NO2]+, Rule of HR False" +77.047132 29.0 "Theoretical m/z 77.047132, Mass diff 0.047 (612.11 ppm), SMILES O=C(O)C[N+], Annotation [C2H6NO2+H]+, Rule of HR True" +84.044939 37.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 23.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +97.999849 21.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +99.007669 45.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-3H]+, Rule of HR True" +100.015499 617.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.038969 34.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +114.055503 11.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.002585 34.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C([O-])CCC(=O)O, Annotation [C4H5O4-2H]+, Rule of HR False" +117.042041 142.0 "Theoretical m/z 117.042041, Mass diff 0.042 (359.33 ppm), SMILES O=CCC(C(=O)O)[N+], Annotation [C4H8NO3-H]+, Rule of HR True" +128.034768 16.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 58.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.036958 115.0 "Theoretical m/z 133.036958, Mass diff 0.037 (277.88 ppm), SMILES O=C([O-])CC(C(=O)O)[N+], Annotation [C4H7NO4]+, Rule of HR False" +142.026609 37.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.021129 16.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 12.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +160.052429 16.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.039519 39.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 22.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 35.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 112.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +202.026609 118.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +205.050084 10.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +215.996848 47.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 194.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +232.073559 1000.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +235.003543 15.0 "Theoretical m/z 235.003543, Mass diff 0.003 (0 ppm), Formula C13H7OSi2" +244.006609 11.0 "Theoretical m/z 244.006609, Mass diff 0.006 (0 ppm), Formula C11H6NO4Si" +245.009022 11.0 "Theoretical m/z 245.009022, Mass diff 0.008 (0 ppm), Formula C11H9O3Si2" +291.991762 17.0 "Theoretical m/z 291.991762, Mass diff -0.009 (0 ppm), Formula C10H10NO4Si3" +306.007412 30.0 "Theoretical m/z 306.007412, Mass diff 0.007 (0 ppm), Formula C11H12NO4Si3" +334.038713 13.0 "Theoretical m/z 334.038713, Mass diff 0.038 (0 ppm), Formula C13H16NO4Si3" + +NAME: M000925_A152006-101-xxx_NA_1527,18_TRUE_VAR5_ALK_Maleamic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1527.18 +PRECURSORMZ: 331.636451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H29NO3Si3 +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +SMILES: C(=C\C(=O)O)\C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 67 +70.028743 231.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 580.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +76.0313 133.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 39.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +79.989285 1000.0 "Theoretical m/z 79.989285, Mass diff 0.011 (133.94 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-4H]+, Rule of HR False" +83.01276 156.0 "Theoretical m/z 83.01276, Mass diff 0.013 (153.73 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-H]+, Rule of HR True" +84.020585 182.0 "Theoretical m/z 84.020585, Mass diff 0.021 (245.06 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2]+, Rule of HR False" +89.023869 72.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +93.03404 16.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +94.041865 16.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +96.044939 96.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +98.023655 153.0 "Theoretical m/z 98.023655, Mass diff 0.024 (241.37 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2-H]+, Rule of HR True" +100.039305 261.0 "Theoretical m/z 100.039305, Mass diff 0.039 (393.05 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2+H]+, Rule of HR True" +102.04695 92.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 175.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 95.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +110.036779 74.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +113.060255 60.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.026398 154.0 "Theoretical m/z 115.026398, Mass diff 0.026 (229.55 ppm), SMILES O=C(O)C=CC(=O)N, Annotation [C4H5NO3]+, Rule of HR False" +117.03404 172.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 83.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +124.016044 30.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +125.023869 34.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +126.031694 75.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +127.039519 91.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +130.029289 25.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 711.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 781.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 159.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +143.037114 44.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +146.024203 56.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.031694 108.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.062994 594.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +157.086469 45.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +158.036779 105.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +161.023869 10.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 20.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.066068 53.0 "Theoretical m/z 168.066068, Mass diff 0.066 (0 ppm), Formula C8H10NO3" +169.086469 54.0 "Theoretical m/z 169.086469, Mass diff 0.086 (0 ppm), Formula C9H13O3" +171.08099 28.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +173.060255 240.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +176.047344 15.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +182.073165 10.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 22.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +185.084064 30.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +188.071154 14.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +189.078979 23.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +198.06808 104.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +201.055169 111.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.066068 14.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +205.110279 14.0 "Theoretical m/z 205.110279, Mass diff 0.11 (0 ppm), Formula C12H15NO2" +212.047344 47.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +213.055169 68.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 441.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.086469 53.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +226.144318 20.0 "Theoretical m/z 226.144318, Mass diff 0.144 (0 ppm), Formula C12H20NO3" +227.996848 216.0 "Theoretical m/z 227.996848, Mass diff -0.004 (0 ppm), Formula C6H10NO3Si3" +240.159969 25.0 "Theoretical m/z 240.159969, Mass diff 0.159 (0 ppm), Formula C13H22NO3" +240.996119 41.0 "Theoretical m/z 240.996119, Mass diff -0.004 (0 ppm), Formula C11H9OSi3" +242.009357 706.0 "Theoretical m/z 242.009357, Mass diff 0.009 (0 ppm), Formula C11H8NO2Si2" +245.009022 12.0 "Theoretical m/z 245.009022, Mass diff 0.008 (0 ppm), Formula C11H9O3Si2" +287.996848 42.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +301.017249 16.0 "Theoretical m/z 301.017249, Mass diff 0.017 (0 ppm), Formula C13H13O3Si3" +302.012498 616.0 "Theoretical m/z 302.012498, Mass diff 0.012 (0 ppm), Formula C12H12NO3Si3" +305.048549 40.0 "Theoretical m/z 305.048549, Mass diff 0.048 (0 ppm), Formula C13H17O3Si3" +316.028148 160.0 "Theoretical m/z 316.028148, Mass diff 0.028 (0 ppm), Formula C13H14NO3Si3" +331.145523 20.0 "Theoretical m/z 331.145523, Mass diff 0.145 (0 ppm), Formula C13H29NO3Si3" + +NAME: M000034_A152008-101-xxx_NA_1524,11_TRUE_VAR5_ALK_Proline, 4-hydroxy-, cis- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1524.11 +PRECURSORMZ: 347.679451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H33NO3Si3 +INCHIKEY: PMMYEEVYMWASQN-UHFFFAOYSA-N +INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) +SMILES: C1C(C[NH2+]C1C(=O)[O-])O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.00493 17.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.072948 20.0 "Theoretical m/z 71.072948, Mass diff 0.073 (1027.44 ppm), SMILES C1CC[N+]C1, Annotation [C4H10N-H]+, Rule of HR True" +72.008005 57.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 21.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.083517 24.0 "Theoretical m/z 77.083517, Mass diff 0.084 (1084.64 ppm), SMILES OC(C)C[N+], Annotation [C3H10NO+H]+, Rule of HR True" +83.012755 23.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +85.028406 19.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCCCO, Annotation [C4H8O2-3H]+, Rule of HR True" +86.023652 24.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-3H]+, Rule of HR True" +89.083517 10.0 "Theoretical m/z 89.083517, Mass diff 0.084 (938.39 ppm), SMILES OC1CC[N+]C1, Annotation [C4H10NO+H]+, Rule of HR True" +98.036233 13.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +99.067867 18.0 "Theoretical m/z 99.067867, Mass diff 0.068 (685.52 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO-H]+, Rule of HR True" +100.015497 43.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES O=C([O-])CCCO, Annotation [C4H7O3-3H]+, Rule of HR True" +101.083517 48.0 "Theoretical m/z 101.083517, Mass diff 0.084 (826.9 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO+H]+, Rule of HR True" +103.075354 21.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2+H]+, Rule of HR True" +112.016044 11.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +113.047133 15.0 "Theoretical m/z 113.047133, Mass diff 0.047 (417.11 ppm), SMILES O=C([O-])C1CCC[N+]1, Annotation [C5H9NO2-2H]+, Rule of HR False" +115.062778 19.0 "Theoretical m/z 115.062778, Mass diff 0.063 (545.9 ppm), SMILES O=CC1CC(O)C[N+]1, Annotation [C5H10NO2-H]+, Rule of HR True" +117.078428 21.0 "Theoretical m/z 117.078428, Mass diff 0.078 (670.33 ppm), SMILES O=CC1CC(O)C[N+]1, Annotation [C5H10NO2+H]+, Rule of HR True" +119.057694 15.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C([N+])CCO, Annotation [C4H9NO3]+, Rule of HR False" +124.016044 26.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +129.03404 13.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.057694 37.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C([O-])C1CC(O)C[N+]1, Annotation [C5H9NO3]+, Rule of HR False" +133.028954 98.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +139.039519 12.0 "Theoretical m/z 139.039519, Mass diff 0.039 (0 ppm), Formula C7H7O3" +140.047344 1000.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +143.037114 14.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +158.036779 18.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +214.062994 17.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +228.078644 10.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +230.006215 852.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +233.005881 12.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +304.028148 28.0 "Theoretical m/z 304.028148, Mass diff 0.028 (0 ppm), Formula C12H14NO3Si3" + +NAME: M000034_A153001-101-xxx_NA_1517,3_TRUE_VAR5_ALK_Proline, 4-hydroxy-, trans- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1517.3 +PRECURSORMZ: 347.679451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H33NO3Si3 +INCHIKEY: PMMYEEVYMWASQN-UHFFFAOYSA-N +INCHI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) +SMILES: C1C(C[NH2+]C1C(=O)[O-])O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 47 +70.00493 28.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.008005 66.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 28.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.083517 42.0 "Theoretical m/z 77.083517, Mass diff 0.084 (1084.64 ppm), SMILES OC(C)C[N+], Annotation [C3H10NO+H]+, Rule of HR True" +83.012755 23.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +84.020578 30.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +85.028406 31.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCCCO, Annotation [C4H8O2-3H]+, Rule of HR True" +86.023652 32.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-3H]+, Rule of HR True" +89.083517 13.0 "Theoretical m/z 89.083517, Mass diff 0.084 (938.39 ppm), SMILES OC1CC[N+]C1, Annotation [C4H10NO+H]+, Rule of HR True" +96.020583 10.0 "Theoretical m/z 96.020583, Mass diff 0.021 (214.41 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-5H]+, Rule of HR True" +97.052217 15.0 "Theoretical m/z 97.052217, Mass diff 0.052 (538.32 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO-3H]+, Rule of HR True" +98.036233 18.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +99.067867 23.0 "Theoretical m/z 99.067867, Mass diff 0.068 (685.52 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO-H]+, Rule of HR True" +100.015497 61.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES O=C([O-])CCCO, Annotation [C4H7O3-3H]+, Rule of HR True" +101.083517 66.0 "Theoretical m/z 101.083517, Mass diff 0.084 (826.9 ppm), SMILES O=CC1CCC[N+]1, Annotation [C5H10NO+H]+, Rule of HR True" +103.075354 25.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2+H]+, Rule of HR True" +105.078428 10.0 "Theoretical m/z 105.078428, Mass diff 0.078 (746.94 ppm), SMILES O=CC([N+])CCO, Annotation [C4H10NO2+H]+, Rule of HR True" +111.008219 11.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +112.016044 16.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +113.047133 21.0 "Theoretical m/z 113.047133, Mass diff 0.047 (417.11 ppm), SMILES O=C([O-])C1CCC[N+]1, Annotation [C5H9NO2-2H]+, Rule of HR False" +115.062778 21.0 "Theoretical m/z 115.062778, Mass diff 0.063 (545.9 ppm), SMILES O=CC1CC(O)C[N+]1, Annotation [C5H10NO2-H]+, Rule of HR True" +116.070608 23.0 "Theoretical m/z 116.070608, Mass diff 0.071 (608.69 ppm), SMILES O=C([O-])C1CCC[N+]1, Annotation [C5H9NO2+H]+, Rule of HR True" +117.078428 26.0 "Theoretical m/z 117.078428, Mass diff 0.078 (670.33 ppm), SMILES O=CC1CC(O)C[N+]1, Annotation [C5H10NO2+H]+, Rule of HR True" +119.057694 16.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C([N+])CCO, Annotation [C4H9NO3]+, Rule of HR False" +124.016044 41.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +127.039519 10.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.034768 13.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.03404 42.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.057694 53.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C([O-])C1CC(O)C[N+]1, Annotation [C5H9NO3]+, Rule of HR False" +133.028954 106.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +139.039519 16.0 "Theoretical m/z 139.039519, Mass diff 0.039 (0 ppm), Formula C7H7O3" +140.047344 938.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +143.037114 21.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +156.078644 13.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 24.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +170.060589 15.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +175.039519 11.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +187.075905 10.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 33.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +214.062994 35.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.996848 13.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +228.078644 15.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +230.006215 1000.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +233.005881 22.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +304.028148 51.0 "Theoretical m/z 304.028148, Mass diff 0.028 (0 ppm), Formula C12H14NO3Si3" +332.059448 37.0 "Theoretical m/z 332.059448, Mass diff 0.059 (0 ppm), Formula C14H18NO3Si3" + +NAME: M000037_A153002-101-xxx_NA_1521,72_TRUE_VAR5_ALK_Pyroglutamic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1521.72 +PRECURSORMZ: 273.480451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H23NO3Si2 +INCHIKEY: ODHCTXKNWHHXJC-UHFFFAOYSA-N +INCHI: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) +SMILES: C1CC(=O)NC1C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 14 +70.028741 16.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 38.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +77.023869 14.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.044391 22.0 "Theoretical m/z 84.044391, Mass diff 0.044 (528.47 ppm), SMILES O=C1NCCC1, Annotation [C4H7NO-H]+, Rule of HR True" +86.060041 21.0 "Theoretical m/z 86.060041, Mass diff 0.06 (698.16 ppm), SMILES O=C1NCCC1, Annotation [C4H7NO+H]+, Rule of HR True" +100.039308 17.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +112.039302 19.0 "Theoretical m/z 112.039302, Mass diff 0.039 (350.91 ppm), SMILES O=CC1NC(=O)CC1, Annotation [C5H7NO2-H]+, Rule of HR True" +114.054953 12.0 "Theoretical m/z 114.054953, Mass diff 0.055 (482.04 ppm), SMILES O=CC1NC(=O)CC1, Annotation [C5H7NO2+H]+, Rule of HR True" +131.04969 17.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 31.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 23.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +156.078644 1000.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +230.009357 72.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +258.004271 71.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" + +NAME: M000114_A153003-101-xxx_NA_1526,01_TRUE_VAR5_ALK_Butanoic acid, 4-amino- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1526.01 +PRECURSORMZ: 319.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO2Si3 +INCHIKEY: BTCSSZJGUNDROE-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) +SMILES: C(CC(=O)[O-])C[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.041319 13.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=CCCC, Annotation [C4H8O-2H]+, Rule of HR False" +72.02058 32.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 15.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +83.013304 16.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 18.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 283.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 13.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.044604 20.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +100.052429 168.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062783 12.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])CCC[N+], Annotation [C4H9NO2]+, Rule of HR False" +112.052429 14.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +114.055503 28.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.050024 25.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.03404 37.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +128.050024 14.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.03404 15.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 68.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 83.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 20.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 74.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +143.037114 84.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +146.024203 24.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.081324 40.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +158.036779 16.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 44.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.078979 13.0 "Theoretical m/z 177.078979, Mass diff 0.078 (0 ppm), Formula C10H11NO2" +213.996454 21.0 "Theoretical m/z 213.996454, Mass diff -0.004 (0 ppm), Formula C9H8NSi3" +215.993706 93.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +230.009357 11.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +245.986283 53.0 "Theoretical m/z 245.986283, Mass diff -0.014 (0 ppm), Formula C9H8NO2Si3" +304.064533 270.0 "Theoretical m/z 304.064533, Mass diff 0.064 (0 ppm), Formula C13H18NO2Si3" + +NAME: M000677_A153005-101-xxx_NA_1524,61_TRUE_VAR5_ALK_Cytosine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1524.61 +PRECURSORMZ: 255.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H21N3OSi2 +INCHIKEY: OPTASPLRGRRNAP-UHFFFAOYSA-N +INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +SMILES: C1=C(NC(=O)N=C1)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +70.028743 164.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=CN=CC, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 187.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=CN=CC, Annotation [C3H5NO+H]+, Rule of HR True" +77.997443 20.0 "Theoretical m/z 77.997443, Mass diff 0.003 (32.78 ppm), SMILES O=CN=CC=C, Annotation [C4H5NO-5H]+, Rule of HR True" +81.008338 11.0 "Theoretical m/z 81.008338, Mass diff 0.008 (102.94 ppm), SMILES O=C(N=C)NC, Annotation [C3H6N2O-5H]+, Rule of HR True" +82.039972 35.0 "Theoretical m/z 82.039972, Mass diff 0.04 (487.46 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3-3H]+, Rule of HR True" +84.055622 79.0 "Theoretical m/z 84.055622, Mass diff 0.056 (662.16 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3-H]+, Rule of HR True" +86.071272 74.0 "Theoretical m/z 86.071272, Mass diff 0.071 (828.74 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3+H]+, Rule of HR True" +91.01839 12.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +94.016165 13.0 "Theoretical m/z 94.016165, Mass diff 0.016 (171.97 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-2H]+, Rule of HR False" +95.02399 55.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +98.03489 644.0 "Theoretical m/z 98.03489, Mass diff 0.035 (356.03 ppm), SMILES O=C(N=C)NCN, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.050541 353.0 "Theoretical m/z 100.050541, Mass diff 0.051 (505.41 ppm), SMILES O=C(N=C)NCN, Annotation [C3H7N3O-H]+, Rule of HR True" +103.01839 14.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 38.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.052764 16.0 "Theoretical m/z 109.052764, Mass diff 0.052 (0 ppm), Formula C6H7NO" +111.04271 14.0 "Theoretical m/z 111.04271, Mass diff 0.043 (384.78 ppm), SMILES O=C1N=CC=C(N)N1, Annotation [C4H5N3O]+, Rule of HR False" +112.050535 82.0 "Theoretical m/z 112.050535, Mass diff 0.051 (451.21 ppm), SMILES O=C1N=CC=C(N)N1, Annotation [C4H5N3O+H]+, Rule of HR True" +113.071488 150.0 "Theoretical m/z 113.071488, Mass diff 0.071 (0 ppm), Formula C5H9N2O" +116.037448 26.0 "Theoretical m/z 116.037448, Mass diff 0.037 (0 ppm), Formula C7H4N2" +117.03404 28.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +123.068414 22.0 "Theoretical m/z 123.068414, Mass diff 0.068 (0 ppm), Formula C7H9NO" +125.071488 167.0 "Theoretical m/z 125.071488, Mass diff 0.071 (0 ppm), Formula C6H9N2O" +130.029289 107.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.052764 14.0 "Theoretical m/z 133.052764, Mass diff 0.052 (0 ppm), Formula C8H7NO" +138.066737 10.0 "Theoretical m/z 138.066737, Mass diff 0.066 (0 ppm), Formula C6H8N3O" +139.099714 14.0 "Theoretical m/z 139.099714, Mass diff 0.099 (0 ppm), Formula C8H13NO" +140.050024 16.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +146.060589 96.0 "Theoretical m/z 146.060589, Mass diff 0.06 (0 ppm), Formula C9H8NO" +150.091889 37.0 "Theoretical m/z 150.091889, Mass diff 0.091 (0 ppm), Formula C9H12NO" +152.143925 21.0 "Theoretical m/z 152.143925, Mass diff 0.143 (0 ppm), Formula C10H18N" +154.995316 19.0 "Theoretical m/z 154.995316, Mass diff -0.005 (0 ppm), Formula C9H3OSi" +157.076573 18.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +166.123189 11.0 "Theoretical m/z 166.123189, Mass diff 0.123 (0 ppm), Formula C10H16NO" +168.001799 68.0 "Theoretical m/z 168.001799, Mass diff 0.001 (0 ppm), Formula C8H2N3Si" +170.006215 459.0 "Theoretical m/z 170.006215, Mass diff 0.006 (0 ppm), Formula C9H4NOSi" +182.006215 58.0 "Theoretical m/z 182.006215, Mass diff 0.006 (0 ppm), Formula C10H4NOSi" +196.999126 36.0 "Theoretical m/z 196.999126, Mass diff -0.001 (0 ppm), Formula C9H5N2Si2" +209.994375 11.0 "Theoretical m/z 209.994375, Mass diff -0.006 (0 ppm), Formula C9H4N3Si2" +212.994041 12.0 "Theoretical m/z 212.994041, Mass diff -0.007 (0 ppm), Formula C9H5N2OSi2" +224.010025 32.0 "Theoretical m/z 224.010025, Mass diff 0.009 (0 ppm), Formula C10H6N3Si2" +237.98929 180.0 "Theoretical m/z 237.98929, Mass diff -0.011 (0 ppm), Formula C10H4N3OSi2" +240.00494 916.0 "Theoretical m/z 240.00494, Mass diff 0.004 (0 ppm), Formula C10H6N3OSi2" +254.11449 1000.0 "Theoretical m/z 254.11449, Mass diff 0.114 (0 ppm), Formula C10H20N3OSi2" + +NAME: M000013_A153010-101-xxx_NA_1525,61_PRED_VAR5_ALK_Asparagine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1525.61 +PRECURSORMZ: 348.667451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H32N2O3Si3 +INCHIKEY: DCXYFEDJOCDNAF-UHFFFAOYSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) +SMILES: C(C(C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 63 +70.00493 196.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 221.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 119.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.020583 21.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +86.036233 34.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +90.054953 13.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2+H]+, Rule of HR True" +96.044939 17.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.999849 21.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +99.03148 21.0 "Theoretical m/z 99.03148, Mass diff 0.031 (317.98 ppm), SMILES O=CCC(C=O)[N+], Annotation [C4H8NO2-3H]+, Rule of HR True" +100.015499 221.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.06278 26.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=CCC(C=O)[N+], Annotation [C4H8NO2+H]+, Rule of HR True" +113.060255 13.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.018569 43.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-2H]+, Rule of HR False" +115.026394 106.0 "Theoretical m/z 115.026394, Mass diff 0.026 (229.51 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-H]+, Rule of HR True" +116.034221 230.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCC(C(=O)[O-])[N+], Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 21.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +125.023869 17.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +126.031694 72.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +128.034768 145.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.04969 183.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.060774 149.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])C([N+])CC(=O)N, Annotation [C4H8N2O3+H]+, Rule of HR True" +141.055169 243.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +144.021129 281.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +150.031694 30.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +152.997654 13.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +154.062994 55.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +158.036779 30.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 51.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +163.039519 26.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.076573 374.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 85.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 94.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +185.084064 34.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 600.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +202.062994 77.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +206.118104 149.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +214.062994 21.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 60.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +218.118104 187.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 34.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +228.996119 13.0 "Theoretical m/z 228.996119, Mass diff -0.004 (0 ppm), Formula C10H9OSi3" +230.009357 13.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +231.001464 170.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +232.003877 574.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +234.99952 17.0 "Theoretical m/z 234.99952, Mass diff -0.001 (0 ppm), Formula C8H7N2O3Si2" +240.996119 26.0 "Theoretical m/z 240.996119, Mass diff -0.004 (0 ppm), Formula C11H9OSi3" +242.009357 166.0 "Theoretical m/z 242.009357, Mass diff 0.009 (0 ppm), Formula C11H8NO2Si2" +243.004606 196.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +256.007019 13.0 "Theoretical m/z 256.007019, Mass diff 0.006 (0 ppm), Formula C11H10NOSi3" +257.002267 17.0 "Theoretical m/z 257.002267, Mass diff 0.002 (0 ppm), Formula C10H9N2OSi3" +258.004271 115.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" +258.99952 179.0 "Theoretical m/z 258.99952, Mass diff -0.001 (0 ppm), Formula C10H7N2O3Si2" +277.007353 47.0 "Theoretical m/z 277.007353, Mass diff 0.007 (0 ppm), Formula C13H9N2Si3" +290.012498 21.0 "Theoretical m/z 290.012498, Mass diff 0.012 (0 ppm), Formula C11H12NO3Si3" +304.028148 13.0 "Theoretical m/z 304.028148, Mass diff 0.028 (0 ppm), Formula C12H14NO3Si3" +305.023397 217.0 "Theoretical m/z 305.023397, Mass diff 0.023 (0 ppm), Formula C11H13N2O3Si3" +316.028148 17.0 "Theoretical m/z 316.028148, Mass diff 0.028 (0 ppm), Formula C13H14NO3Si3" +332.153348 43.0 "Theoretical m/z 332.153348, Mass diff 0.153 (0 ppm), Formula C13H30NO3Si3" +333.054697 106.0 "Theoretical m/z 333.054697, Mass diff 0.054 (0 ppm), Formula C13H17N2O3Si3" +347.164247 43.0 "Theoretical m/z 347.164247, Mass diff 0.164 (0 ppm), Formula C13H31N2O3Si3" +348.172072 145.0 "Theoretical m/z 348.172072, Mass diff 0.172 (0 ppm), Formula C13H32N2O3Si3" + +NAME: M000454_A154001-101-xxx_NA_1528,56_TRUE_VAR5_ALK_Erythronic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1528.56 +PRECURSORMZ: 424.834451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40O5Si4 +INCHIKEY: JPIJQSOTBSSVTP-PWNYCUMCSA-N +INCHI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1 +SMILES: C([C@H]([C@H](C(=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +70.004933 208.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=CCCO, Annotation [C3H6O2-4H]+, Rule of HR False" +72.02058 165.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015496 52.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +83.012755 105.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +85.028406 87.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCCCO, Annotation [C4H8O2-3H]+, Rule of HR True" +88.015494 29.0 "Theoretical m/z 88.015494, Mass diff 0.015 (176.07 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-2H]+, Rule of HR False" +89.023319 125.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +99.008219 39.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023324 92.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +102.031149 456.0 "Theoretical m/z 102.031149, Mass diff 0.031 (305.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-2H]+, Rule of HR False" +103.038974 614.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +113.060255 34.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 69.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 864.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +129.03404 187.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.041865 398.0 "Theoretical m/z 130.041865, Mass diff 0.041 (0 ppm), Formula C9H6O" +133.013698 442.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +143.070819 154.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 29.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +163.039519 32.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +177.018784 99.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 113.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 37.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 39.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 81.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 594.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 483.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 672.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +223.039519 21.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +245.044998 72.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +277.107599 29.0 "Theoretical m/z 277.107599, Mass diff 0.107 (0 ppm), Formula C15H17O5" +290.999655 93.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +292.131074 1000.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +295.006275 33.0 "Theoretical m/z 295.006275, Mass diff 0.006 (0 ppm), Formula C15H7O5Si" +319.006684 67.0 "Theoretical m/z 319.006684, Mass diff 0.006 (0 ppm), Formula C16H11O2Si3" +378.97344 24.0 "Theoretical m/z 378.97344, Mass diff -0.027 (0 ppm), Formula C16H11O4Si4" +409.077905 28.0 "Theoretical m/z 409.077905, Mass diff 0.077 (0 ppm), Formula C16H25O5Si4" + +NAME: M000468_A154005-101-xxx_NA_1539,1_TRUE_VAR5_ALK_Glutaric acid, 3-oxo- (1MEOX) (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1539.1 +PRECURSORMZ: 319.505451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H25NO5Si2 +INCHIKEY: OXTNCQMOKLOUAM-UHFFFAOYSA-N +INCHI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) +SMILES: C(C(=O)CC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 57 +70.004935 131.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CCC=O, Annotation [C3H4O2-2H]+, Rule of HR False" +72.020585 354.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=CCC=O, Annotation [C3H4O2]+, Rule of HR False" +76.0313 109.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +80.050024 40.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +81.03404 76.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.004933 147.0 "Theoretical m/z 82.004933, Mass diff 0.005 (60.15 ppm), SMILES O=CCC(=O)C, Annotation [C4H6O2-4H]+, Rule of HR False" +84.020583 124.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCC(=O)C, Annotation [C4H6O2-2H]+, Rule of HR False" +85.999846 254.0 "Theoretical m/z 85.999846, Mass diff 0 (1.79 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3-2H]+, Rule of HR False" +88.015496 99.0 "Theoretical m/z 88.015496, Mass diff 0.016 (176.09 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3]+, Rule of HR False" +89.023321 1000.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3+H]+, Rule of HR True" +93.03404 14.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +96.044939 15.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 24.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +98.060589 274.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +101.023319 160.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3-H]+, Rule of HR True" +103.038969 78.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3+H]+, Rule of HR True" +109.999844 12.0 "Theoretical m/z 109.999844, Mass diff 0 (1.42 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-4H]+, Rule of HR False" +111.007669 19.0 "Theoretical m/z 111.007669, Mass diff 0.008 (69.09 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-3H]+, Rule of HR True" +112.015494 192.0 "Theoretical m/z 112.015494, Mass diff 0.015 (138.34 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-2H]+, Rule of HR False" +113.023319 236.0 "Theoretical m/z 113.023319, Mass diff 0.023 (206.36 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-H]+, Rule of HR True" +116.047344 316.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.013304 22.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.031694 37.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +128.010413 95.0 "Theoretical m/z 128.010413, Mass diff 0.01 (81.35 ppm), SMILES O=CCC(=O)CC(=O)O, Annotation [C5H6O4-2H]+, Rule of HR False" +131.033888 66.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=CCC(=O)CC(=O)O, Annotation [C5H6O4+H]+, Rule of HR True" +133.013698 126.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +139.003134 513.0 "Theoretical m/z 139.003134, Mass diff 0.003 (0 ppm), Formula C6H3O4" +142.026609 40.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.021129 262.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +150.031694 14.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 14.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +156.078644 26.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +159.029348 14.0 "Theoretical m/z 159.029348, Mass diff 0.029 (0 ppm), Formula C6H7O5" +162.031694 10.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +163.039519 77.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +170.021523 27.0 "Theoretical m/z 170.021523, Mass diff 0.021 (0 ppm), Formula C7H6O5" +172.076239 58.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +176.010959 13.0 "Theoretical m/z 176.010959, Mass diff 0.01 (0 ppm), Formula C9H4O4" +183.029348 13.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +186.031694 14.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.068473 13.0 "Theoretical m/z 188.068473, Mass diff 0.068 (0 ppm), Formula C8H12O5" +189.018784 23.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +197.044998 69.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +200.001524 10.0 "Theoretical m/z 200.001524, Mass diff 0.001 (0 ppm), Formula C6H6NO5Si" +201.055169 16.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +202.026609 17.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +204.042259 17.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +214.120509 186.0 "Theoretical m/z 214.120509, Mass diff 0.12 (0 ppm), Formula C11H18O4" +221.081384 14.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.107599 646.0 "Theoretical m/z 229.107599, Mass diff 0.107 (0 ppm), Formula C11H17O5" +244.006609 58.0 "Theoretical m/z 244.006609, Mass diff 0.006 (0 ppm), Formula C11H6NO4Si" +260.001524 10.0 "Theoretical m/z 260.001524, Mass diff 0.001 (0 ppm), Formula C11H6NO5Si" +272.001524 16.0 "Theoretical m/z 272.001524, Mass diff 0.001 (0 ppm), Formula C12H6NO5Si" +273.003937 21.0 "Theoretical m/z 273.003937, Mass diff 0.003 (0 ppm), Formula C12H9O4Si2" +274.983201 26.0 "Theoretical m/z 274.983201, Mass diff -0.017 (0 ppm), Formula C11H7O5Si2" +304.00975 151.0 "Theoretical m/z 304.00975, Mass diff 0.009 (0 ppm), Formula C12H10NO5Si2" +319.127126 21.0 "Theoretical m/z 319.127126, Mass diff 0.127 (0 ppm), Formula C12H25NO5Si2" + +NAME: M000523_A155007-101-xxx_NA_1553,67_TRUE_VAR5_ALK_Creatinine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1553.67 +PRECURSORMZ: 329.668451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H31N3OSi3 +INCHIKEY: DDRJAANPRJIHGJ-UHFFFAOYSA-N +INCHI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) +SMILES: CN1CC(=O)N=C1N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +72.044391 24.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCNC, Annotation [C3H7NO-H]+, Rule of HR True" +86.07127 12.0 "Theoretical m/z 86.07127, Mass diff 0.071 (828.72 ppm), SMILES N=C(N)N(C)C, Annotation [C3H9N3-H]+, Rule of HR True" +99.055288 36.0 "Theoretical m/z 99.055288, Mass diff 0.055 (558.47 ppm), SMILES O=C1N=CN(C)C1, Annotation [C4H6N2O+H]+, Rule of HR True" +100.050535 306.0 "Theoretical m/z 100.050535, Mass diff 0.051 (505.35 ppm), SMILES O=C1N=C(N)NC1, Annotation [C3H5N3O+H]+, Rule of HR True" +113.058366 14.0 "Theoretical m/z 113.058366, Mass diff 0.058 (516.51 ppm), SMILES O=C1N=C(N)N(C)C1, Annotation [C4H7N3O]+, Rule of HR False" +114.066191 71.0 "Theoretical m/z 114.066191, Mass diff 0.066 (580.62 ppm), SMILES O=C1N=C(N)N(C)C1, Annotation [C4H7N3O+H]+, Rule of HR True" +115.042199 1000.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +128.050024 25.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.029289 35.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 35.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +141.057849 12.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +142.065674 22.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +143.037114 535.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +155.073499 12.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +157.076573 21.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.060589 22.0 "Theoretical m/z 158.060589, Mass diff 0.06 (0 ppm), Formula C10H8NO" +171.08099 208.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +187.087138 46.0 "Theoretical m/z 187.087138, Mass diff 0.087 (0 ppm), Formula C11H11N2O" +199.123523 10.0 "Theoretical m/z 199.123523, Mass diff 0.123 (0 ppm), Formula C13H15N2" +201.139174 13.0 "Theoretical m/z 201.139174, Mass diff 0.139 (0 ppm), Formula C13H17N2" +215.118438 23.0 "Theoretical m/z 215.118438, Mass diff 0.118 (0 ppm), Formula C13H15N2O" +225.996454 12.0 "Theoretical m/z 225.996454, Mass diff -0.004 (0 ppm), Formula C10H8NSi3" +240.996119 27.0 "Theoretical m/z 240.996119, Mass diff -0.004 (0 ppm), Formula C11H9OSi3" +256.007019 10.0 "Theoretical m/z 256.007019, Mass diff 0.006 (0 ppm), Formula C11H10NOSi3" +314.060117 92.0 "Theoretical m/z 314.060117, Mass diff 0.06 (0 ppm), Formula C13H16N3OSi3" +329.177492 183.0 "Theoretical m/z 329.177492, Mass diff 0.177 (0 ppm), Formula C13H31N3OSi3" + +NAME: M000119_A155008-101-xxx_NA_1461,34_TRUE_VAR5_ALK_Norleucine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1461.34 +PRECURSORMZ: 347.723451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H37NO2Si3 +INCHIKEY: LRQKBLKVPFOOQJ-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) +SMILES: CCCCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 17 +100.051883 25.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +112.052429 12.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +115.099163 12.0 "Theoretical m/z 115.099163, Mass diff 0.099 (862.28 ppm), SMILES O=CC([N+])CCCC, Annotation [C6H14NO-H]+, Rule of HR True" +117.114813 11.0 "Theoretical m/z 117.114813, Mass diff 0.115 (981.31 ppm), SMILES O=CC([N+])CCCC, Annotation [C6H14NO+H]+, Rule of HR True" +130.029289 16.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.094086 22.0 "Theoretical m/z 131.094086, Mass diff 0.094 (718.22 ppm), SMILES O=C([O-])C([N+])CCCC, Annotation [C6H13NO2]+, Rule of HR False" +133.028954 58.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 17.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 171.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +156.081324 44.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +158.036779 19.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 13.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +200.001933 10.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +230.006215 1000.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +233.005881 22.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +304.007019 125.0 "Theoretical m/z 304.007019, Mass diff 0.006 (0 ppm), Formula C15H10NOSi3" +332.095834 28.0 "Theoretical m/z 332.095834, Mass diff 0.095 (0 ppm), Formula C15H22NO2Si3" + +NAME: M000078_A156001-101-xxx_NA_1545,35_TRUE_VAR5_ALK_Threonic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1545.35 +PRECURSORMZ: 424.834451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40O5Si4 +INCHIKEY: JPIJQSOTBSSVTP-UHFFFAOYSA-N +INCHI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9) +SMILES: C(C(C(C(=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 42 +72.02058 163.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015496 40.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +83.012755 140.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +85.028406 43.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCCCO, Annotation [C4H8O2-3H]+, Rule of HR True" +87.007669 48.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 132.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +99.008219 31.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023324 107.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +102.031149 499.0 "Theoretical m/z 102.031149, Mass diff 0.031 (305.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-2H]+, Rule of HR False" +103.038974 745.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +113.060255 34.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 70.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 934.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +129.03404 221.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.041865 408.0 "Theoretical m/z 130.041865, Mass diff 0.041 (0 ppm), Formula C9H6O" +133.013698 435.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +143.070819 124.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 31.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.050084 35.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.029348 26.0 "Theoretical m/z 159.029348, Mass diff 0.029 (0 ppm), Formula C6H7O5" +161.023869 19.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 35.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +175.039519 39.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 97.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 143.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 56.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 43.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 81.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 598.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 540.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 691.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +223.039519 24.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +245.044998 104.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +277.107599 37.0 "Theoretical m/z 277.107599, Mass diff 0.107 (0 ppm), Formula C15H17O5" +290.999655 91.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +292.131074 1000.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +295.006275 30.0 "Theoretical m/z 295.006275, Mass diff 0.006 (0 ppm), Formula C15H7O5Si" +304.994175 19.0 "Theoretical m/z 304.994175, Mass diff -0.006 (0 ppm), Formula C11H13O3Si4" +307.006275 14.0 "Theoretical m/z 307.006275, Mass diff 0.006 (0 ppm), Formula C16H7O5Si" +319.006684 100.0 "Theoretical m/z 319.006684, Mass diff 0.006 (0 ppm), Formula C16H11O2Si3" +378.97344 20.0 "Theoretical m/z 378.97344, Mass diff -0.027 (0 ppm), Formula C16H11O4Si4" +409.077905 32.0 "Theoretical m/z 409.077905, Mass diff 0.077 (0 ppm), Formula C16H25O5Si4" + +NAME: M000020_A156002-101-xxx_NA_1550,82_PRED_VAR5_ALK_Cysteine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1550.82 +PRECURSORMZ: 337.709451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H31NO2SSi3 +INCHIKEY: XUJNEKJLAYXESH-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) +SMILES: C(C(C(=O)O)N)S +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +72.044391 92.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +82.065674 13.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +84.044939 34.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.98209 52.0 "Theoretical m/z 85.98209, Mass diff 0.018 (208.25 ppm), SMILES O=CCCS, Annotation [C3H6OS-4H]+, Rule of HR False" +89.005565 18.0 "Theoretical m/z 89.005565, Mass diff 0.006 (62.53 ppm), SMILES O=CCCS, Annotation [C3H6OS-H]+, Rule of HR True" +90.054953 20.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2+H]+, Rule of HR True" +91.021215 63.0 "Theoretical m/z 91.021215, Mass diff 0.021 (233.14 ppm), SMILES O=CCCS, Annotation [C3H6OS+H]+, Rule of HR True" +98.060589 21.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.022095 683.0 "Theoretical m/z 100.022095, Mass diff 0.022 (0 ppm), Formula C4H6NS" +103.008635 56.0 "Theoretical m/z 103.008635, Mass diff 0.009 (83.84 ppm), SMILES O=CC(N)CS, Annotation [C3H7NOS-2H]+, Rule of HR False" +105.000476 31.0 "Theoretical m/z 105.000476, Mass diff 0 (4.54 ppm), SMILES O=C(O)CCS, Annotation [C3H6O2S-H]+, Rule of HR True" +112.022095 13.0 "Theoretical m/z 112.022095, Mass diff 0.022 (0 ppm), Formula C5H6NS" +114.037745 41.0 "Theoretical m/z 114.037745, Mass diff 0.037 (0 ppm), Formula C5H8NS" +115.042199 105.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.01701 178.0 "Theoretical m/z 116.01701, Mass diff 0.016 (0 ppm), Formula C4H6NOS" +119.013304 34.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +120.011924 61.0 "Theoretical m/z 120.011924, Mass diff 0.011 (0 ppm), Formula C3H6NO2S" +129.03404 22.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 64.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 81.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +132.021129 246.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +135.044604 13.0 "Theoretical m/z 135.044604, Mass diff 0.044 (0 ppm), Formula C8H7O2" +144.021129 14.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 61.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.06808 10.0 "Theoretical m/z 150.06808, Mass diff 0.068 (0 ppm), Formula C9H10O2" +155.016675 103.0 "Theoretical m/z 155.016675, Mass diff 0.016 (0 ppm), Formula C7H7O2S" +158.036779 16.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.043225 13.0 "Theoretical m/z 160.043225, Mass diff 0.043 (0 ppm), Formula C6H10NO2S" +163.063329 31.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +172.076239 20.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 58.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +188.071154 16.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.086804 11.0 "Theoretical m/z 190.086804, Mass diff 0.086 (0 ppm), Formula C11H12NO2" +203.094629 19.0 "Theoretical m/z 203.094629, Mass diff 0.094 (0 ppm), Formula C12H13NO2" +204.102454 51.0 "Theoretical m/z 204.102454, Mass diff 0.102 (0 ppm), Formula C12H14NO2" +215.997078 12.0 "Theoretical m/z 215.997078, Mass diff -0.003 (0 ppm), Formula C6H10NO2SSi2" +217.99474 860.0 "Theoretical m/z 217.99474, Mass diff -0.006 (0 ppm), Formula C5H12NOSSi3" +220.003877 1000.0 "Theoretical m/z 220.003877, Mass diff 0.003 (0 ppm), Formula C12H6NSi2" +223.003543 25.0 "Theoretical m/z 223.003543, Mass diff 0.003 (0 ppm), Formula C12H7OSi2" +232.007019 34.0 "Theoretical m/z 232.007019, Mass diff 0.006 (0 ppm), Formula C9H10NOSi3" +246.004501 15.0 "Theoretical m/z 246.004501, Mass diff 0.004 (0 ppm), Formula C11H8NO2SSi" +293.989654 47.0 "Theoretical m/z 293.989654, Mass diff -0.011 (0 ppm), Formula C10H12NO2SSi3" +322.020954 13.0 "Theoretical m/z 322.020954, Mass diff 0.02 (0 ppm), Formula C12H16NO2SSi3" + +NAME: M000925_A156009-101-xxx_NA_1562,62_TRUE_VAR5_ALK_Maleamic acid (2TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1562.62 +PRECURSORMZ: 259.453451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H21NO3Si2 +INCHIKEY: FSQQTNAZHBEJLS-UPHRSURJSA-N +INCHI: InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- +SMILES: C(=C\C(=O)O)\C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 41 +70.028743 76.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 121.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +76.0313 203.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.989285 124.0 "Theoretical m/z 79.989285, Mass diff 0.011 (133.94 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-4H]+, Rule of HR False" +83.01276 179.0 "Theoretical m/z 83.01276, Mass diff 0.013 (153.73 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-H]+, Rule of HR True" +86.01565 42.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.023869 18.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +97.01583 10.0 "Theoretical m/z 97.01583, Mass diff 0.016 (163.19 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2-2H]+, Rule of HR False" +98.023655 36.0 "Theoretical m/z 98.023655, Mass diff 0.024 (241.37 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2-H]+, Rule of HR True" +99.007671 38.0 "Theoretical m/z 99.007671, Mass diff 0.008 (77.48 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-H]+, Rule of HR True" +100.039305 108.0 "Theoretical m/z 100.039305, Mass diff 0.039 (393.05 ppm), SMILES O=CC=CC(=O)N, Annotation [C4H5NO2+H]+, Rule of HR True" +103.01839 18.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +110.036779 17.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +112.016044 52.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +115.026398 51.0 "Theoretical m/z 115.026398, Mass diff 0.026 (229.55 ppm), SMILES O=C(O)C=CC(=O)N, Annotation [C4H5NO3]+, Rule of HR False" +117.03404 32.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 14.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +124.016044 29.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +126.031694 76.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 26.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 26.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 33.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +132.021129 37.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 175.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 10.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +141.055169 33.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +142.062994 286.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +145.028954 15.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 12.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.062994 186.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +157.086469 17.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +169.086469 13.0 "Theoretical m/z 169.086469, Mass diff 0.086 (0 ppm), Formula C9H13O3" +170.081718 15.0 "Theoretical m/z 170.081718, Mass diff 0.081 (0 ppm), Formula C8H12NO3" +172.097368 11.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +173.005881 14.0 "Theoretical m/z 173.005881, Mass diff 0.005 (0 ppm), Formula C9H5O2Si" +199.998792 16.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +201.000796 24.0 "Theoretical m/z 201.000796, Mass diff 0 (0 ppm), Formula C10H5O3Si" +215.993706 41.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +227.993706 19.0 "Theoretical m/z 227.993706, Mass diff -0.007 (0 ppm), Formula C10H6NO2Si2" +243.988621 1000.0 "Theoretical m/z 243.988621, Mass diff -0.012 (0 ppm), Formula C10H6NO3Si2" +259.105997 12.0 "Theoretical m/z 259.105997, Mass diff 0.105 (0 ppm), Formula C10H21NO3Si2" + +NAME: M000932_A156011-101-xxx_NA_1488,18_TRUE_VAR5_ALK_Uracil, dihydro- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1488.18 +PRECURSORMZ: 258.469451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H22N2O2Si2 +INCHIKEY: OIVLITBTBDPEFK-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) +SMILES: C1CNC(=O)NC1=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +70.028741 477.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 826.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-H]+, Rule of HR True" +76.0313 33.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 65.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 38.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +82.053098 12.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +83.000179 19.0 "Theoretical m/z 83.000179, Mass diff 0 (2.16 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-4H]+, Rule of HR False" +84.008005 71.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-3H]+, Rule of HR True" +85.039636 138.0 "Theoretical m/z 85.039636, Mass diff 0.04 (466.31 ppm), SMILES O=C(N)CCN, Annotation [C3H8N2O-3H]+, Rule of HR True" +86.023655 368.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-H]+, Rule of HR True" +89.070936 33.0 "Theoretical m/z 89.070936, Mass diff 0.071 (797.04 ppm), SMILES O=C(N)CCN, Annotation [C3H8N2O+H]+, Rule of HR True" +93.03404 705.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +97.015827 10.0 "Theoretical m/z 97.015827, Mass diff 0.016 (163.17 ppm), SMILES O=CNC(=O)CC, Annotation [C4H7NO2-4H]+, Rule of HR False" +98.023652 47.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CNC(=O)CC, Annotation [C4H7NO2-3H]+, Rule of HR True" +99.018907 255.0 "Theoretical m/z 99.018907, Mass diff 0.019 (190.98 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2-3H]+, Rule of HR True" +100.039302 1000.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CNC(=O)CC, Annotation [C4H7NO2-H]+, Rule of HR True" +103.050207 43.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2+H]+, Rule of HR True" +105.03404 23.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +111.044604 11.0 "Theoretical m/z 111.044604, Mass diff 0.044 (0 ppm), Formula C6H7O2" +112.052429 12.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +113.060255 71.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.042382 128.0 "Theoretical m/z 114.042382, Mass diff 0.042 (371.77 ppm), SMILES O=C1NC(=O)CCN1, Annotation [C4H6N2O2]+, Rule of HR False" +117.03404 87.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +126.06808 52.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +128.050024 60.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 161.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 129.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065674 23.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +150.06808 26.0 "Theoretical m/z 150.06808, Mass diff 0.068 (0 ppm), Formula C9H10O2" +157.076573 64.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +169.110279 28.0 "Theoretical m/z 169.110279, Mass diff 0.11 (0 ppm), Formula C9H15NO2" +171.001464 53.0 "Theoretical m/z 171.001464, Mass diff 0.001 (0 ppm), Formula C8H3N2OSi" +172.999126 20.0 "Theoretical m/z 172.999126, Mass diff -0.001 (0 ppm), Formula C7H5N2Si2" +200.994041 482.0 "Theoretical m/z 200.994041, Mass diff -0.007 (0 ppm), Formula C8H5N2OSi2" +240.988955 59.0 "Theoretical m/z 240.988955, Mass diff -0.012 (0 ppm), Formula C10H5N2O2Si2" +243.004606 741.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +257.114156 214.0 "Theoretical m/z 257.114156, Mass diff 0.114 (0 ppm), Formula C10H21N2O2Si2" + +NAME: M000015_A158006-101-xxx_NA_1564,96_TRUE_VAR5_ALK_Serine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1564.96 +PRECURSORMZ: 393.824451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H39NO3Si4 +INCHIKEY: MTCFGRXMJLQNBG-UHFFFAOYSA-N +INCHI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) +SMILES: C(C(C(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +70.028741 14.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 28.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +84.044939 22.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 19.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.023319 11.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3-H]+, Rule of HR True" +100.052429 218.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 47.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +114.055503 1000.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.03404 55.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +130.029289 47.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 65.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 87.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +146.024203 17.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 22.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 117.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +188.071154 92.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.070819 164.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +202.062994 21.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 19.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +221.117769 11.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +246.149404 20.0 "Theoretical m/z 246.149404, Mass diff 0.149 (0 ppm), Formula C15H20NO2" +260.001933 20.0 "Theoretical m/z 260.001933, Mass diff 0.001 (0 ppm), Formula C10H10NO2Si3" +275.996848 265.0 "Theoretical m/z 275.996848, Mass diff -0.004 (0 ppm), Formula C10H10NO3Si3" +289.99451 253.0 "Theoretical m/z 289.99451, Mass diff -0.006 (0 ppm), Formula C10H12NO2Si4" +349.99451 44.0 "Theoretical m/z 349.99451, Mass diff -0.006 (0 ppm), Formula C15H12NO2Si4" +378.083325 41.0 "Theoretical m/z 378.083325, Mass diff 0.083 (0 ppm), Formula C15H24NO3Si4" + +NAME: M000574_A158007-101-xxx_NA_1568,99_TRUE_VAR5_ALK_Benzoic acid, 3-hydroxy- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1568.99 +PRECURSORMZ: 282.487451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H22O3Si2 +INCHIKEY: IJFXRHURBJZNAO-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) +SMILES: C1=CC(=CC(=C1)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 51 +70.005479 17.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 31.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +72.057515 66.0 "Theoretical m/z 72.057515, Mass diff 0.057 (0 ppm), Formula C4H8O" +76.030753 176.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 197.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 94.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6+H]+, Rule of HR True" +81.03404 45.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 55.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 34.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.023475 32.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.023869 145.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.01839 559.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +94.041314 10.0 "Theoretical m/z 94.041314, Mass diff 0.041 (439.51 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O]+, Rule of HR False" +95.049139 71.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 32.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +101.023869 13.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +102.010014 16.0 "Theoretical m/z 102.010014, Mass diff 0.01 (98.17 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-4H]+, Rule of HR False" +103.017839 96.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-3H]+, Rule of HR True" +105.033489 160.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +107.049139 60.0 "Theoretical m/z 107.049139, Mass diff 0.049 (459.24 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O+H]+, Rule of HR True" +109.028954 27.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.008219 43.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +114.06808 10.0 "Theoretical m/z 114.06808, Mass diff 0.068 (0 ppm), Formula C6H10O2" +115.039519 56.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 44.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 93.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +121.028408 86.0 "Theoretical m/z 121.028408, Mass diff 0.028 (234.77 ppm), SMILES O=CC=1C=CC=C(O)C=1, Annotation [C7H6O2-H]+, Rule of HR True" +125.023869 12.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +126.031694 261.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 15.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.04969 54.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 196.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 220.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +145.028954 16.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 54.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +151.039519 148.0 "Theoretical m/z 151.039519, Mass diff 0.039 (0 ppm), Formula C8H7O3" +163.039519 40.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.055169 146.0 "Theoretical m/z 165.055169, Mass diff 0.055 (0 ppm), Formula C9H9O3" +168.078644 20.0 "Theoretical m/z 168.078644, Mass diff 0.078 (0 ppm), Formula C9H12O3" +177.055169 66.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +179.070819 43.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +181.06534 25.0 "Theoretical m/z 181.06534, Mass diff 0.065 (0 ppm), Formula C13H9O" +191.070819 27.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +193.086469 785.0 "Theoretical m/z 193.086469, Mass diff 0.086 (0 ppm), Formula C11H13O3" +196.052429 13.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +206.993372 79.0 "Theoretical m/z 206.993372, Mass diff -0.007 (0 ppm), Formula C8H7O3Si2" +218.993372 30.0 "Theoretical m/z 218.993372, Mass diff -0.007 (0 ppm), Formula C9H7O3Si2" +223.003543 876.0 "Theoretical m/z 223.003543, Mass diff 0.003 (0 ppm), Formula C12H7OSi2" +266.993372 1000.0 "Theoretical m/z 266.993372, Mass diff -0.007 (0 ppm), Formula C13H7O3Si2" +281.102923 16.0 "Theoretical m/z 281.102923, Mass diff 0.102 (0 ppm), Formula C13H21O3Si2" +282.110748 346.0 "Theoretical m/z 282.110748, Mass diff 0.11 (0 ppm), Formula C13H22O3Si2" + +NAME: M000013_A161004-101-xxx_NA_1728,48_TRUE_VAR5_ALK_Asparagine (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1728.48 +PRECURSORMZ: 420.850451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40N2O3Si4 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 59 +70.00493 50.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 167.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 38.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.020583 30.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +86.036233 24.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +97.999849 25.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +100.015499 372.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.06278 47.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=CCC(C=O)[N+], Annotation [C4H8NO2+H]+, Rule of HR True" +113.060255 14.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.018569 81.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-2H]+, Rule of HR False" +115.026394 202.0 "Theoretical m/z 115.026394, Mass diff 0.026 (229.51 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-H]+, Rule of HR True" +118.049871 44.0 "Theoretical m/z 118.049871, Mass diff 0.05 (422.64 ppm), SMILES O=CCC(C(=O)[O-])[N+], Annotation [C4H7NO3+H]+, Rule of HR True" +125.023869 26.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +126.031694 29.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +128.034768 54.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 70.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 146.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.060774 136.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])C([N+])CC(=O)N, Annotation [C4H8N2O3+H]+, Rule of HR True" +141.055169 52.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +142.062994 319.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +150.031694 10.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.076573 23.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.036779 23.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +163.039519 22.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +167.060923 11.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +169.076573 36.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +172.076239 141.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 74.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 411.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +193.06534 13.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +200.001933 109.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.062994 84.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 55.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +206.118104 206.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +213.055169 163.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 237.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 302.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 767.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +219.089543 27.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +221.107873 29.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +231.001464 88.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +241.086469 67.0 "Theoretical m/z 241.086469, Mass diff 0.086 (0 ppm), Formula C15H13O3" +246.136828 35.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +256.999126 45.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +261.999595 21.0 "Theoretical m/z 261.999595, Mass diff -0.001 (0 ppm), Formula C9H12NOSi4" +276.999261 22.0 "Theoretical m/z 276.999261, Mass diff -0.001 (0 ppm), Formula C10H13O2Si4" +277.99451 91.0 "Theoretical m/z 277.99451, Mass diff -0.006 (0 ppm), Formula C9H12NO2Si4" +289.99451 46.0 "Theoretical m/z 289.99451, Mass diff -0.006 (0 ppm), Formula C10H12NO2Si4" +300.999261 30.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +303.004606 56.0 "Theoretical m/z 303.004606, Mass diff 0.004 (0 ppm), Formula C15H7N2O2Si2" +305.002267 184.0 "Theoretical m/z 305.002267, Mass diff 0.002 (0 ppm), Formula C14H9N2OSi3" +315.004606 37.0 "Theoretical m/z 315.004606, Mass diff 0.004 (0 ppm), Formula C16H7N2O2Si2" +329.002267 21.0 "Theoretical m/z 329.002267, Mass diff 0.002 (0 ppm), Formula C16H9N2OSi3" +330.004681 53.0 "Theoretical m/z 330.004681, Mass diff 0.004 (0 ppm), Formula C16H12NSi4" +330.999929 87.0 "Theoretical m/z 330.999929, Mass diff -0.001 (0 ppm), Formula C15H11N2Si4" +405.094224 62.0 "Theoretical m/z 405.094224, Mass diff 0.094 (0 ppm), Formula C16H25N2O3Si4" +419.203774 71.0 "Theoretical m/z 419.203774, Mass diff 0.203 (0 ppm), Formula C16H39N2O3Si4" +420.211599 161.0 "Theoretical m/z 420.211599, Mass diff 0.211 (0 ppm), Formula C16H40N2O3Si4" + +NAME: M000677_A162006-101-xxx_NA_1627,74_TRUE_VAR5_ALK_Cytosine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1627.74 +PRECURSORMZ: 327.652451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H29N3OSi3 +INCHIKEY: OPTASPLRGRRNAP-UHFFFAOYSA-N +INCHI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +SMILES: C1=C(NC(=O)N=C1)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +70.028743 277.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=CN=CC, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 508.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=CN=CC, Annotation [C3H5NO+H]+, Rule of HR True" +76.0313 14.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +82.039972 39.0 "Theoretical m/z 82.039972, Mass diff 0.04 (487.46 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3-3H]+, Rule of HR True" +83.023988 40.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=CNC(=C)N, Annotation [C3H6N2O-3H]+, Rule of HR True" +84.055622 133.0 "Theoretical m/z 84.055622, Mass diff 0.056 (662.16 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3-H]+, Rule of HR True" +86.071272 196.0 "Theoretical m/z 86.071272, Mass diff 0.071 (828.74 ppm), SMILES N=CC=C(N)N, Annotation [C3H7N3+H]+, Rule of HR True" +93.03404 11.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +94.016165 13.0 "Theoretical m/z 94.016165, Mass diff 0.016 (171.97 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-2H]+, Rule of HR False" +95.02399 59.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +97.03964 65.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.03489 115.0 "Theoretical m/z 98.03489, Mass diff 0.035 (356.03 ppm), SMILES O=C(N=C)NCN, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.050541 956.0 "Theoretical m/z 100.050541, Mass diff 0.051 (505.41 ppm), SMILES O=C(N=C)NCN, Annotation [C3H7N3O-H]+, Rule of HR True" +103.01839 53.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 20.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.052764 14.0 "Theoretical m/z 109.052764, Mass diff 0.052 (0 ppm), Formula C6H7NO" +110.035437 23.0 "Theoretical m/z 110.035437, Mass diff 0.035 (0 ppm), Formula C4H4N3O" +111.04271 23.0 "Theoretical m/z 111.04271, Mass diff 0.043 (384.78 ppm), SMILES O=C1N=CC=C(N)N1, Annotation [C4H5N3O]+, Rule of HR False" +112.050535 60.0 "Theoretical m/z 112.050535, Mass diff 0.051 (451.21 ppm), SMILES O=C1N=CC=C(N)N1, Annotation [C4H5N3O+H]+, Rule of HR True" +113.071488 132.0 "Theoretical m/z 113.071488, Mass diff 0.071 (0 ppm), Formula C5H9N2O" +115.042199 85.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +118.041865 14.0 "Theoretical m/z 118.041865, Mass diff 0.041 (0 ppm), Formula C8H6O" +120.044939 21.0 "Theoretical m/z 120.044939, Mass diff 0.044 (0 ppm), Formula C7H6NO" +123.068414 65.0 "Theoretical m/z 123.068414, Mass diff 0.068 (0 ppm), Formula C7H9NO" +125.071488 41.0 "Theoretical m/z 125.071488, Mass diff 0.071 (0 ppm), Formula C6H9N2O" +127.042199 39.0 "Theoretical m/z 127.042199, Mass diff 0.042 (0 ppm), Formula C9H5N" +129.03404 34.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 325.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.052764 49.0 "Theoretical m/z 133.052764, Mass diff 0.052 (0 ppm), Formula C8H7NO" +138.066737 22.0 "Theoretical m/z 138.066737, Mass diff 0.066 (0 ppm), Formula C6H8N3O" +139.099714 24.0 "Theoretical m/z 139.099714, Mass diff 0.099 (0 ppm), Formula C8H13NO" +140.050024 39.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +143.037114 29.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +146.060589 27.0 "Theoretical m/z 146.060589, Mass diff 0.06 (0 ppm), Formula C9H8NO" +150.091889 70.0 "Theoretical m/z 150.091889, Mass diff 0.091 (0 ppm), Formula C9H12NO" +153.057849 11.0 "Theoretical m/z 153.057849, Mass diff 0.057 (0 ppm), Formula C11H7N" +154.065674 107.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.068748 297.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +159.068414 16.0 "Theoretical m/z 159.068414, Mass diff 0.068 (0 ppm), Formula C10H9NO" +164.107539 10.0 "Theoretical m/z 164.107539, Mass diff 0.107 (0 ppm), Formula C10H14NO" +167.060923 35.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +170.060589 693.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +173.084064 29.0 "Theoretical m/z 173.084064, Mass diff 0.084 (0 ppm), Formula C11H11NO" +181.06534 43.0 "Theoretical m/z 181.06534, Mass diff 0.065 (0 ppm), Formula C13H9O" +182.073165 49.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +183.08099 53.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +186.091889 17.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +188.094963 23.0 "Theoretical m/z 188.094963, Mass diff 0.094 (0 ppm), Formula C11H12N2O" +195.092223 10.0 "Theoretical m/z 195.092223, Mass diff 0.092 (0 ppm), Formula C13H11N2" +196.003877 10.0 "Theoretical m/z 196.003877, Mass diff 0.003 (0 ppm), Formula C10H6NSi2" +197.107873 860.0 "Theoretical m/z 197.107873, Mass diff 0.107 (0 ppm), Formula C13H13N2" +199.998792 12.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +211.003543 58.0 "Theoretical m/z 211.003543, Mass diff 0.003 (0 ppm), Formula C11H7OSi2" +213.102788 60.0 "Theoretical m/z 213.102788, Mass diff 0.102 (0 ppm), Formula C13H13N2O" +223.998792 222.0 "Theoretical m/z 223.998792, Mass diff -0.002 (0 ppm), Formula C11H6NOSi2" +226.991703 11.0 "Theoretical m/z 226.991703, Mass diff -0.009 (0 ppm), Formula C9H7N2Si3" +228.001799 23.0 "Theoretical m/z 228.001799, Mass diff 0.001 (0 ppm), Formula C13H2N3Si" +237.996454 171.0 "Theoretical m/z 237.996454, Mass diff -0.004 (0 ppm), Formula C11H8NSi3" +240.00494 61.0 "Theoretical m/z 240.00494, Mass diff 0.004 (0 ppm), Formula C10H6N3OSi2" +252.00494 13.0 "Theoretical m/z 252.00494, Mass diff 0.004 (0 ppm), Formula C11H6N3OSi2" +254.002602 92.0 "Theoretical m/z 254.002602, Mass diff 0.002 (0 ppm), Formula C10H8N3Si3" +296.013167 11.0 "Theoretical m/z 296.013167, Mass diff 0.013 (0 ppm), Formula C12H10N3OSi3" +310.028817 63.0 "Theoretical m/z 310.028817, Mass diff 0.028 (0 ppm), Formula C13H12N3OSi3" +312.044467 859.0 "Theoretical m/z 312.044467, Mass diff 0.044 (0 ppm), Formula C13H14N3OSi3" +326.154017 1000.0 "Theoretical m/z 326.154017, Mass diff 0.153 (0 ppm), Formula C13H28N3OSi3" + +NAME: M000848_A163012-101-xxx_NA_1636,47_TRUE_VAR5_ALK_Propionic acid, 3-ureido- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1636.47 +PRECURSORMZ: 348.667451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H32N2O3Si3 +INCHIKEY: JSJWCHRYRHKBBW-UHFFFAOYSA-N +INCHI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) +SMILES: C(CNC(=O)N)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 57 +70.028741 136.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CNCC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 220.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CNCC, Annotation [C3H7NO-H]+, Rule of HR True" +76.0313 70.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 12.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +81.03404 16.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.053098 57.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +83.013304 61.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 69.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +86.047461 271.0 "Theoretical m/z 86.047461, Mass diff 0.047 (551.87 ppm), SMILES O=C(N)NCC, Annotation [C3H8N2O-2H]+, Rule of HR False" +89.070936 11.0 "Theoretical m/z 89.070936, Mass diff 0.071 (797.04 ppm), SMILES O=C(N)NCC, Annotation [C3H8N2O+H]+, Rule of HR True" +93.03404 10.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +96.044939 20.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.015827 25.0 "Theoretical m/z 97.015827, Mass diff 0.016 (163.17 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2-4H]+, Rule of HR False" +98.023652 31.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2-3H]+, Rule of HR True" +99.031477 185.0 "Theoretical m/z 99.031477, Mass diff 0.031 (317.95 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2-2H]+, Rule of HR False" +100.039302 555.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2-H]+, Rule of HR True" +102.054953 1000.0 "Theoretical m/z 102.054953, Mass diff 0.055 (538.75 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2+H]+, Rule of HR True" +105.03404 19.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +113.060255 16.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.04238 21.0 "Theoretical m/z 114.04238, Mass diff 0.042 (371.75 ppm), SMILES O=CCCNC(=O)N, Annotation [C4H8N2O2-2H]+, Rule of HR False" +115.050205 70.0 "Theoretical m/z 115.050205, Mass diff 0.05 (436.56 ppm), SMILES O=CCCNC(=O)N, Annotation [C4H8N2O2-H]+, Rule of HR True" +116.034221 301.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CNCCC(=O)O, Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 19.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +125.023869 23.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +127.039519 214.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.03404 333.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +132.052949 122.0 "Theoretical m/z 132.052949, Mass diff 0.053 (401.13 ppm), SMILES O=C(N)NCCC(=O)O, Annotation [C4H8N2O3]+, Rule of HR False" +133.060774 185.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C(N)NCCC(=O)O, Annotation [C4H8N2O3+H]+, Rule of HR True" +140.047344 75.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +143.037114 28.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.028954 20.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +146.024203 631.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.031694 39.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +157.076573 36.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +159.044604 17.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 18.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +169.076573 13.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +171.08099 83.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +173.060255 62.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +176.047344 210.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +188.071154 56.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +189.078979 72.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +201.055169 274.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.066068 33.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +215.070819 15.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 17.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +217.086469 35.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 110.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 19.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +222.99952 10.0 "Theoretical m/z 222.99952, Mass diff -0.001 (0 ppm), Formula C7H7N2O3Si2" +231.001464 296.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +232.003877 305.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +243.004606 182.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +248.001933 15.0 "Theoretical m/z 248.001933, Mass diff 0.001 (0 ppm), Formula C9H10NO2Si3" +258.004271 19.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" +333.054697 141.0 "Theoretical m/z 333.054697, Mass diff 0.054 (0 ppm), Formula C13H17N2O3Si3" +348.172072 15.0 "Theoretical m/z 348.172072, Mass diff 0.172 (0 ppm), Formula C13H32N2O3Si3" + +NAME: M000011_A164001-101-xxx_NA_1629,63_TRUE_VAR5_ALK_Phenylalanine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1629.63 +PRECURSORMZ: 309.557451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H27NO2Si2 +INCHIKEY: COLNVLDHVKWLRT-MRVPVSSYSA-N +INCHI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 +SMILES: C1=CC=C(C=C1)C[C@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.00493 16.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.036569 16.0 "Theoretical m/z 71.036569, Mass diff 0.037 (515.06 ppm), SMILES O=CC(C)[N+], Annotation [C3H8NO-3H]+, Rule of HR True" +72.02058 42.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 20.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 36.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +84.044939 14.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 33.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.047128 21.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2]+, Rule of HR False" +91.054226 249.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.052429 401.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.054223 50.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.069873 17.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.042199 21.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +117.03404 34.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +120.080779 27.0 "Theoretical m/z 120.080779, Mass diff 0.081 (673.15 ppm), SMILES C1=CC=C(C=C1)CC[N+], Annotation [C8H12N-2H]+, Rule of HR False" +130.041317 75.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-4H]+, Rule of HR False" +132.056967 62.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-2H]+, Rule of HR False" +133.064792 70.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-H]+, Rule of HR True" +145.028954 10.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +146.024203 28.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +159.044604 12.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 36.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +162.06808 15.0 "Theoretical m/z 162.06808, Mass diff 0.068 (0 ppm), Formula C10H10O2" +163.063329 19.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +174.055503 14.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +176.0626 22.0 "Theoretical m/z 176.0626, Mass diff 0.062 (0 ppm), Formula C14H8" +177.070425 27.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +191.094629 12.0 "Theoretical m/z 191.094629, Mass diff 0.094 (0 ppm), Formula C11H13NO2" +192.102454 732.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +203.094629 15.0 "Theoretical m/z 203.094629, Mass diff 0.094 (0 ppm), Formula C12H13NO2" +204.102454 27.0 "Theoretical m/z 204.102454, Mass diff 0.102 (0 ppm), Formula C12H14NO2" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.19054 26.0 "Theoretical m/z 221.19054, Mass diff 0.19 (0 ppm), Formula C15H25O" +266.009357 66.0 "Theoretical m/z 266.009357, Mass diff 0.009 (0 ppm), Formula C13H8NO2Si2" +294.040657 17.0 "Theoretical m/z 294.040657, Mass diff 0.04 (0 ppm), Formula C15H12NO2Si2" + +NAME: M000463_A164003-101-xxx_NA_1633,29_TRUE_VAR5_ALK_Benzoic acid, 4-hydroxy- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1633.29 +PRECURSORMZ: 282.487451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H22O3Si2 +INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) +SMILES: C1=CC(=CC=C1C(=O)[O-])[OH2+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +70.005479 16.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 23.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +76.030753 108.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +79.054228 51.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.03404 24.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 41.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 45.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.023475 34.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.023869 134.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.01839 227.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +94.041317 11.0 "Theoretical m/z 94.041317, Mass diff 0.041 (439.54 ppm), SMILES [O+]C1=CC=CC=C1, Annotation [C6H7O-H]+, Rule of HR True" +95.049142 41.0 "Theoretical m/z 95.049142, Mass diff 0.049 (517.28 ppm), SMILES [O+]C1=CC=CC=C1, Annotation [C6H7O]+, Rule of HR False" +99.008219 10.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023869 13.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +103.017839 74.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-3H]+, Rule of HR True" +104.025664 87.0 "Theoretical m/z 104.025664, Mass diff 0.026 (246.77 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-2H]+, Rule of HR False" +105.033489 95.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +107.049139 38.0 "Theoretical m/z 107.049139, Mass diff 0.049 (459.24 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O+H]+, Rule of HR True" +109.028954 21.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.008219 32.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +115.039519 22.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 25.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +118.041865 34.0 "Theoretical m/z 118.041865, Mass diff 0.041 (0 ppm), Formula C8H6O" +119.012755 56.0 "Theoretical m/z 119.012755, Mass diff 0.013 (107.18 ppm), SMILES O=C([O-])C=1C=CC=CC=1, Annotation [C7H5O2-2H]+, Rule of HR False" +121.028403 70.0 "Theoretical m/z 121.028403, Mass diff 0.028 (234.73 ppm), SMILES O=CC1=CC=C([O+])C=C1, Annotation [C7H7O2-2H]+, Rule of HR False" +126.031694 289.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +131.04969 32.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 98.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 158.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +150.031694 36.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +151.039519 127.0 "Theoretical m/z 151.039519, Mass diff 0.039 (0 ppm), Formula C8H7O3" +163.039519 23.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.055169 22.0 "Theoretical m/z 165.055169, Mass diff 0.055 (0 ppm), Formula C9H9O3" +177.055169 22.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +179.070819 113.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +191.070819 28.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +193.086469 773.0 "Theoretical m/z 193.086469, Mass diff 0.086 (0 ppm), Formula C11H13O3" +196.052429 10.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +206.993372 88.0 "Theoretical m/z 206.993372, Mass diff -0.007 (0 ppm), Formula C8H7O3Si2" +221.117769 18.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +223.003543 1000.0 "Theoretical m/z 223.003543, Mass diff 0.003 (0 ppm), Formula C12H7OSi2" +237.000796 13.0 "Theoretical m/z 237.000796, Mass diff 0 (0 ppm), Formula C13H5O3Si" +266.993372 897.0 "Theoretical m/z 266.993372, Mass diff -0.007 (0 ppm), Formula C13H7O3Si2" +281.102923 35.0 "Theoretical m/z 281.102923, Mass diff 0.102 (0 ppm), Formula C13H21O3Si2" +282.110748 247.0 "Theoretical m/z 282.110748, Mass diff 0.11 (0 ppm), Formula C13H22O3Si2" + +NAME: M000431_A164005-101-xxx_NA_1627,16_TRUE_VAR5_ALK_Valeric acid, 5-amino- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1627.16 +PRECURSORMZ: 333.696451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H35NO2Si3 +INCHIKEY: JJMDCOVWQOJGCB-UHFFFAOYSA-N +INCHI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) +SMILES: C(CC[NH3+])CC(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +70.041319 14.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=CCCC, Annotation [C4H8O-2H]+, Rule of HR False" +71.012755 16.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-2H]+, Rule of HR False" +76.0313 20.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +80.050024 11.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.041317 453.0 "Theoretical m/z 82.041317, Mass diff 0.041 (503.87 ppm), SMILES O=CCCCC, Annotation [C5H10O-4H]+, Rule of HR False" +85.028403 23.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 310.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +98.060589 10.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.044058 25.0 "Theoretical m/z 99.044058, Mass diff 0.044 (445.03 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-2H]+, Rule of HR False" +100.051883 181.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +112.052429 33.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +114.055503 16.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.042199 18.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 51.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +128.050024 21.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.03404 114.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +132.021129 22.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 47.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +146.024203 34.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +154.065674 37.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.081324 27.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +158.036779 21.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +170.060589 14.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 26.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.070425 17.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +186.091889 12.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +200.001933 98.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +227.993706 31.0 "Theoretical m/z 227.993706, Mass diff -0.007 (0 ppm), Formula C10H6NO2Si2" +230.006215 11.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +244.003877 28.0 "Theoretical m/z 244.003877, Mass diff 0.003 (0 ppm), Formula C14H6NSi2" +260.001933 11.0 "Theoretical m/z 260.001933, Mass diff 0.001 (0 ppm), Formula C10H10NO2Si3" +318.080183 67.0 "Theoretical m/z 318.080183, Mass diff 0.08 (0 ppm), Formula C14H20NO2Si3" + +NAME: M000013_A164007-101-xxx_NA_1621,76_PRED_VAR5_ALK_Asparagine (4TMS) BP1 +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1621.76 +PRECURSORMZ: 420.850451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40N2O3Si4 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +70.00493 41.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +76.039305 32.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 35.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.020583 33.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +86.036233 27.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +97.999849 31.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +100.015499 291.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.06278 45.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=CCC(C=O)[N+], Annotation [C4H8NO2+H]+, Rule of HR True" +105.03404 15.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +113.060255 17.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.018569 206.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-2H]+, Rule of HR False" +117.042044 38.0 "Theoretical m/z 117.042044, Mass diff 0.042 (359.35 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3+H]+, Rule of HR True" +119.013304 12.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +125.023869 14.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +128.034768 22.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 59.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 97.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.060774 92.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])C([N+])CC(=O)N, Annotation [C4H8N2O3+H]+, Rule of HR True" +135.008219 37.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +141.055169 88.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +144.021129 10.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +163.039519 27.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 154.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 65.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.070819 25.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +192.102454 103.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +200.001933 28.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.062994 66.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 122.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +207.08099 13.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +213.055169 89.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +215.070819 34.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 482.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 269.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 30.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +231.001464 173.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +241.086469 13.0 "Theoretical m/z 241.086469, Mass diff 0.086 (0 ppm), Formula C15H13O3" +261.999595 27.0 "Theoretical m/z 261.999595, Mass diff -0.001 (0 ppm), Formula C9H12NOSi4" +292.007019 13.0 "Theoretical m/z 292.007019, Mass diff 0.006 (0 ppm), Formula C14H10NOSi3" +300.999261 17.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +303.004606 156.0 "Theoretical m/z 303.004606, Mass diff 0.004 (0 ppm), Formula C15H7N2O2Si2" +330.004681 16.0 "Theoretical m/z 330.004681, Mass diff 0.004 (0 ppm), Formula C16H12NSi4" +405.094224 15.0 "Theoretical m/z 405.094224, Mass diff 0.094 (0 ppm), Formula C16H25N2O3Si4" +420.211599 25.0 "Theoretical m/z 420.211599, Mass diff 0.211 (0 ppm), Formula C16H40N2O3Si4" + +NAME: M000953_A165008-101-xxx_NA_1656,23_TRUE_VAR5_ALK_Imidazole-4-acetic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1656.23 +PRECURSORMZ: 270.480451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O2Si2 +INCHIKEY: PRJKNHOMHKJCEJ-UHFFFAOYSA-N +INCHI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) +SMILES: C1=C(NC=[NH+]1)CC(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 54 +70.052549 192.0 "Theoretical m/z 70.052549, Mass diff 0.053 (750.7 ppm), SMILES C1=C[N+]=CN1, Annotation [C3H5N2+H]+, Rule of HR True" +72.02058 289.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 68.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 115.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.005266 42.0 "Theoretical m/z 79.005266, Mass diff 0.005 (66.66 ppm), SMILES O=CCC(=C)N, Annotation [C4H7NO-6H]+, Rule of HR False" +80.013091 63.0 "Theoretical m/z 80.013091, Mass diff 0.013 (163.64 ppm), SMILES O=CCC(=C)N, Annotation [C4H7NO-5H]+, Rule of HR True" +81.044722 66.0 "Theoretical m/z 81.044722, Mass diff 0.045 (552.12 ppm), SMILES C=1NC(=C[N+]=1)C, Annotation [C4H7N2-2H]+, Rule of HR False" +83.060372 301.0 "Theoretical m/z 83.060372, Mass diff 0.06 (727.38 ppm), SMILES C=1NC(=C[N+]=1)C, Annotation [C4H7N2]+, Rule of HR False" +84.068197 718.0 "Theoretical m/z 84.068197, Mass diff 0.068 (811.87 ppm), SMILES C=1NC(=C[N+]=1)C, Annotation [C4H7N2+H]+, Rule of HR True" +87.031482 25.0 "Theoretical m/z 87.031482, Mass diff 0.031 (361.87 ppm), SMILES O=C([O-])CCN, Annotation [C3H6NO2-H]+, Rule of HR True" +93.020919 12.0 "Theoretical m/z 93.020919, Mass diff 0.021 (224.93 ppm), SMILES O=CCC=C[N+]=C, Annotation [C5H8NO-5H]+, Rule of HR True" +94.028739 16.0 "Theoretical m/z 94.028739, Mass diff 0.029 (305.73 ppm), SMILES O=CCC(=C)NC, Annotation [C5H9NO-5H]+, Rule of HR True" +95.036569 26.0 "Theoretical m/z 95.036569, Mass diff 0.037 (384.94 ppm), SMILES O=CCC=C[N+]=C, Annotation [C5H8NO-3H]+, Rule of HR True" +96.031814 42.0 "Theoretical m/z 96.031814, Mass diff 0.032 (331.39 ppm), SMILES O=CCCNC=[N+], Annotation [C4H9N2O-5H]+, Rule of HR True" +97.015832 46.0 "Theoretical m/z 97.015832, Mass diff 0.016 (163.22 ppm), SMILES O=C([O-])CC(=C)N, Annotation [C4H6NO2-3H]+, Rule of HR True" +98.023652 106.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=C([O-])CC=C[N+], Annotation [C4H7NO2-3H]+, Rule of HR True" +100.039302 61.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=C([O-])CC=C[N+], Annotation [C4H7NO2-H]+, Rule of HR True" +103.06278 17.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=C([O-])CCNC, Annotation [C4H8NO2+H]+, Rule of HR True" +108.021129 12.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +109.039641 26.0 "Theoretical m/z 109.039641, Mass diff 0.04 (363.68 ppm), SMILES O=CCC1=C[N+]=CN1, Annotation [C5H7N2O-2H]+, Rule of HR False" +110.047466 97.0 "Theoretical m/z 110.047466, Mass diff 0.047 (431.51 ppm), SMILES O=CCC1=C[N+]=CN1, Annotation [C5H7N2O-H]+, Rule of HR True" +111.055291 255.0 "Theoretical m/z 111.055291, Mass diff 0.055 (498.12 ppm), SMILES O=CCC1=C[N+]=CN1, Annotation [C5H7N2O]+, Rule of HR False" +114.054953 31.0 "Theoretical m/z 114.054953, Mass diff 0.055 (482.04 ppm), SMILES O=C([O-])CC=C[N+]=C, Annotation [C5H7NO2+H]+, Rule of HR True" +116.05803 29.0 "Theoretical m/z 116.05803, Mass diff 0.058 (500.26 ppm), SMILES O=C([O-])CCNC=[N+], Annotation [C4H8N2O2]+, Rule of HR False" +117.065855 35.0 "Theoretical m/z 117.065855, Mass diff 0.066 (562.86 ppm), SMILES O=C([O-])CCNC=[N+], Annotation [C4H8N2O2+H]+, Rule of HR True" +120.021129 16.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +123.032028 15.0 "Theoretical m/z 123.032028, Mass diff 0.031 (0 ppm), Formula C6H5NO2" +124.052429 25.0 "Theoretical m/z 124.052429, Mass diff 0.052 (0 ppm), Formula C7H8O2" +126.042382 69.0 "Theoretical m/z 126.042382, Mass diff 0.042 (336.37 ppm), SMILES O=C([O-])CC1=C[N+]=CN1, Annotation [C5H6N2O2]+, Rule of HR False" +127.050207 98.0 "Theoretical m/z 127.050207, Mass diff 0.05 (395.33 ppm), SMILES O=C([O-])CC1=C[N+]=CN1, Annotation [C5H6N2O2+H]+, Rule of HR True" +130.029289 41.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 48.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 34.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +137.060255 69.0 "Theoretical m/z 137.060255, Mass diff 0.06 (0 ppm), Formula C8H9O2" +138.06808 172.0 "Theoretical m/z 138.06808, Mass diff 0.068 (0 ppm), Formula C8H10O2" +142.065674 93.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +151.063329 62.0 "Theoretical m/z 151.063329, Mass diff 0.063 (0 ppm), Formula C8H9NO2" +152.997654 661.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +156.068748 26.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +167.060923 24.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +170.060589 53.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +180.102454 177.0 "Theoretical m/z 180.102454, Mass diff 0.102 (0 ppm), Formula C10H14NO2" +183.001464 100.0 "Theoretical m/z 183.001464, Mass diff 0.001 (0 ppm), Formula C9H3N2OSi" +184.003877 580.0 "Theoretical m/z 184.003877, Mass diff 0.003 (0 ppm), Formula C9H6NSi2" +198.00113 44.0 "Theoretical m/z 198.00113, Mass diff 0.001 (0 ppm), Formula C10H4NO2Si" +199.003543 77.0 "Theoretical m/z 199.003543, Mass diff 0.003 (0 ppm), Formula C10H7OSi2" +211.003543 701.0 "Theoretical m/z 211.003543, Mass diff 0.003 (0 ppm), Formula C11H7OSi2" +214.014442 11.0 "Theoretical m/z 214.014442, Mass diff 0.014 (0 ppm), Formula C10H8NOSi2" +224.994041 350.0 "Theoretical m/z 224.994041, Mass diff -0.007 (0 ppm), Formula C10H5N2OSi2" +226.014442 1000.0 "Theoretical m/z 226.014442, Mass diff 0.014 (0 ppm), Formula C11H8NOSi2" +228.988955 22.0 "Theoretical m/z 228.988955, Mass diff -0.012 (0 ppm), Formula C9H5N2O2Si2" +255.004606 512.0 "Theoretical m/z 255.004606, Mass diff 0.004 (0 ppm), Formula C11H7N2O2Si2" +269.114156 13.0 "Theoretical m/z 269.114156, Mass diff 0.114 (0 ppm), Formula C11H21N2O2Si2" +270.121981 434.0 "Theoretical m/z 270.121981, Mass diff 0.121 (0 ppm), Formula C11H22N2O2Si2" + +NAME: M000970_A166013-101-xxx_NA_1662,57_TRUE_VAR5_ALK_Aspartic acid, N-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1662.57 +PRECURSORMZ: 391.688451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H33NO5Si3 +INCHIKEY: OTCCIMWXFLJLIA-BYPYZUCNSA-N +INCHI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +70.028741 85.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 50.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +77.023869 30.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +83.036564 16.0 "Theoretical m/z 83.036564, Mass diff 0.037 (440.53 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-4H]+, Rule of HR False" +84.044389 60.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +87.031477 11.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-2H]+, Rule of HR False" +89.047128 12.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +93.03404 14.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +96.008002 18.0 "Theoretical m/z 96.008002, Mass diff 0.008 (83.36 ppm), SMILES O=CNCCC=O, Annotation [C4H7NO2-5H]+, Rule of HR True" +98.023652 37.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +100.002923 176.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.038969 24.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +105.03404 16.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +112.039308 775.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +115.026396 72.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 316.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.033888 26.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4+H]+, Rule of HR True" +127.039519 22.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.034768 35.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 139.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +131.021307 139.0 "Theoretical m/z 131.021307, Mass diff 0.021 (162.65 ppm), SMILES O=C(O)CC(N)C(=O)O, Annotation [C4H7NO4-2H]+, Rule of HR False" +133.036958 261.0 "Theoretical m/z 133.036958, Mass diff 0.037 (277.88 ppm), SMILES O=C(O)CC(N)C(=O)O, Annotation [C4H7NO4]+, Rule of HR False" +140.034219 18.0 "Theoretical m/z 140.034219, Mass diff 0.034 (244.42 ppm), SMILES O=CCC(C=O)NC(=O)C, Annotation [C6H9NO3-3H]+, Rule of HR True" +142.013482 156.0 "Theoretical m/z 142.013482, Mass diff 0.013 (94.95 ppm), SMILES O=CNC(C(=O)O)CC=O, Annotation [C5H7NO4-3H]+, Rule of HR True" +144.029132 90.0 "Theoretical m/z 144.029132, Mass diff 0.029 (202.31 ppm), SMILES O=CNC(C(=O)O)CC=O, Annotation [C5H7NO4-H]+, Rule of HR True" +150.031694 21.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 34.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +156.078644 267.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.044788 119.0 "Theoretical m/z 158.044788, Mass diff 0.045 (283.47 ppm), SMILES O=CCC(NC(=O)C)C(=O)O, Annotation [C6H9NO4-H]+, Rule of HR True" +161.031876 12.0 "Theoretical m/z 161.031876, Mass diff 0.032 (197.99 ppm), SMILES O=CNC(C(=O)O)CC(=O)O, Annotation [C5H7NO5]+, Rule of HR False" +163.039519 26.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +171.029348 23.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 23.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 18.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.047532 21.0 "Theoretical m/z 175.047532, Mass diff 0.048 (271.61 ppm), SMILES O=C(O)CC(NC(=O)C)C(=O)O, Annotation [C6H9NO5]+, Rule of HR False" +183.029348 28.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +184.076239 1000.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +187.060648 10.0 "Theoretical m/z 187.060648, Mass diff 0.06 (0 ppm), Formula C8H11O5" +188.068473 31.0 "Theoretical m/z 188.068473, Mass diff 0.068 (0 ppm), Formula C8H12O5" +190.062994 23.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +201.055169 12.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +202.026609 20.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +203.034434 28.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 42.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +211.039519 14.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +214.062994 33.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.996848 24.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +217.050084 37.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +218.118104 107.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.081384 10.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 10.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 320.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +232.073559 219.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +245.044998 282.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +258.052823 77.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +260.068473 44.0 "Theoretical m/z 260.068473, Mass diff 0.068 (0 ppm), Formula C14H12O5" +273.076299 34.0 "Theoretical m/z 273.076299, Mass diff 0.076 (0 ppm), Formula C15H13O5" +274.084124 788.0 "Theoretical m/z 274.084124, Mass diff 0.084 (0 ppm), Formula C15H14O5" +277.107599 19.0 "Theoretical m/z 277.107599, Mass diff 0.107 (0 ppm), Formula C15H17O5" +285.999186 38.0 "Theoretical m/z 285.999186, Mass diff -0.001 (0 ppm), Formula C12H8NO4Si2" +300.998851 85.0 "Theoretical m/z 300.998851, Mass diff -0.002 (0 ppm), Formula C13H9O5Si2" +304.991034 11.0 "Theoretical m/z 304.991034, Mass diff -0.01 (0 ppm), Formula C15H9O2Si3" +306.004271 23.0 "Theoretical m/z 306.004271, Mass diff 0.004 (0 ppm), Formula C15H8NO3Si2" +348.017977 34.0 "Theoretical m/z 348.017977, Mass diff 0.017 (0 ppm), Formula C13H14NO5Si3" +376.049277 63.0 "Theoretical m/z 376.049277, Mass diff 0.049 (0 ppm), Formula C15H18NO5Si3" + +NAME: M000021_A167001-101-xxx_NA_1662,83_TRUE_VAR5_ALK_Homocysteine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1662.83 +PRECURSORMZ: 351.736451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H33NO2SSi3 +INCHIKEY: FFFHZYDWPBMWHY-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) +SMILES: C(CS)C(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 41 +70.00493 19.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +76.039305 26.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.041944 121.0 "Theoretical m/z 77.041944, Mass diff 0.042 (544.73 ppm), SMILES CCCS, Annotation [C3H8S+H]+, Rule of HR True" +82.065674 21.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +84.020578 24.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.036228 27.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +89.047128 33.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2]+, Rule of HR False" +91.045025 44.0 "Theoretical m/z 91.045025, Mass diff 0.045 (494.77 ppm), SMILES [N+]CCCS, Annotation [C3H10NS-H]+, Rule of HR True" +93.060675 19.0 "Theoretical m/z 93.060675, Mass diff 0.061 (652.41 ppm), SMILES [N+]CCCS, Annotation [C3H10NS+H]+, Rule of HR True" +98.060589 71.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.997738 217.0 "Theoretical m/z 99.997738, Mass diff 0.002 (22.62 ppm), SMILES O=CCCCS, Annotation [C4H8OS-4H]+, Rule of HR False" +103.021213 58.0 "Theoretical m/z 103.021213, Mass diff 0.021 (205.95 ppm), SMILES O=CCCCS, Annotation [C4H8OS-H]+, Rule of HR True" +112.022095 25.0 "Theoretical m/z 112.022095, Mass diff 0.022 (0 ppm), Formula C5H6NS" +114.037745 78.0 "Theoretical m/z 114.037745, Mass diff 0.037 (0 ppm), Formula C5H8NS" +117.000479 26.0 "Theoretical m/z 117.000479, Mass diff 0 (4.1 ppm), SMILES O=C([O-])CCCS, Annotation [C4H7O2S-2H]+, Rule of HR False" +119.039936 234.0 "Theoretical m/z 119.039936, Mass diff 0.04 (335.59 ppm), SMILES O=CC([N+])CCS, Annotation [C4H10NOS-H]+, Rule of HR True" +126.06808 17.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +128.050024 1000.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 39.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 71.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 15.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 36.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.011924 15.0 "Theoretical m/z 156.011924, Mass diff 0.011 (0 ppm), Formula C6H6NO2S" +160.043225 13.0 "Theoretical m/z 160.043225, Mass diff 0.043 (0 ppm), Formula C6H10NO2S" +162.06808 13.0 "Theoretical m/z 162.06808, Mass diff 0.068 (0 ppm), Formula C10H10O2" +163.063329 14.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +172.076239 21.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 16.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +188.071154 11.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +202.086804 88.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +218.118104 73.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +218.993602 133.0 "Theoretical m/z 218.993602, Mass diff -0.007 (0 ppm), Formula C10H7O2SSi" +229.99474 31.0 "Theoretical m/z 229.99474, Mass diff -0.006 (0 ppm), Formula C6H12NOSSi3" +232.003877 26.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +234.00113 803.0 "Theoretical m/z 234.00113, Mass diff 0.001 (0 ppm), Formula C13H4NO2Si" +237.001205 18.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +244.994405 19.0 "Theoretical m/z 244.994405, Mass diff -0.006 (0 ppm), Formula C7H13O2SSi3" +246.004501 26.0 "Theoretical m/z 246.004501, Mass diff 0.004 (0 ppm), Formula C11H8NO2SSi" +261.004576 41.0 "Theoretical m/z 261.004576, Mass diff 0.004 (0 ppm), Formula C11H13SSi3" +308.005304 51.0 "Theoretical m/z 308.005304, Mass diff 0.005 (0 ppm), Formula C11H14NO2SSi3" +351.15398 82.0 "Theoretical m/z 351.15398, Mass diff 0.153 (0 ppm), Formula C13H33NO2SSi3" + +NAME: M000972_A167013-101-xxx_NA_1670,63_TRUE_VAR5_ALK_Methionine, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1670.63 +PRECURSORMZ: 335.617451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H29NO3SSi2 +INCHIKEY: XUYPXLNMDZIRQH-LURJTMIESA-N +INCHI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +SMILES: CC(=O)N[C@@H](CCSC)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 55 +70.028741 53.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +71.012758 68.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +72.008005 111.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 84.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.041944 122.0 "Theoretical m/z 77.041944, Mass diff 0.042 (544.73 ppm), SMILES CCSC, Annotation [C3H8S+H]+, Rule of HR True" +80.050024 19.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.028739 98.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CNCCC, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 58.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +85.028406 83.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-3H]+, Rule of HR True" +87.0263 142.0 "Theoretical m/z 87.0263, Mass diff 0.026 (302.3 ppm), SMILES CCCSC, Annotation [C4H10S-3H]+, Rule of HR True" +90.054953 12.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2+H]+, Rule of HR True" +91.0576 26.0 "Theoretical m/z 91.0576, Mass diff 0.058 (632.97 ppm), SMILES CCCSC, Annotation [C4H10S+H]+, Rule of HR True" +93.03404 12.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +98.023652 304.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +98.995098 330.0 "Theoretical m/z 98.995098, Mass diff 0.005 (49.51 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-4H]+, Rule of HR False" +100.002923 1000.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.04502 41.0 "Theoretical m/z 103.04502, Mass diff 0.045 (437.08 ppm), SMILES NCCCSC, Annotation [C4H11NS-2H]+, Rule of HR False" +105.06067 43.0 "Theoretical m/z 105.06067, Mass diff 0.061 (577.81 ppm), SMILES NCCCSC, Annotation [C4H11NS]+, Rule of HR False" +112.039308 127.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +114.018571 145.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.034221 807.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.052511 28.0 "Theoretical m/z 119.052511, Mass diff 0.053 (441.27 ppm), SMILES O=CCCCSC, Annotation [C5H10OS+H]+, Rule of HR True" +126.054956 14.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CC(NC(=O)C)CC, Annotation [C6H11NO2-3H]+, Rule of HR True" +127.026394 19.0 "Theoretical m/z 127.026394, Mass diff 0.026 (207.83 ppm), SMILES O=CNC(C(=O)O)CC, Annotation [C5H9NO3-4H]+, Rule of HR False" +128.034219 258.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CNC(C(=O)O)CC, Annotation [C5H9NO3-3H]+, Rule of HR True" +131.057694 78.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3]+, Rule of HR False" +133.031772 105.0 "Theoretical m/z 133.031772, Mass diff 0.032 (238.89 ppm), SMILES O=C(O)CCCSC, Annotation [C5H10O2S-H]+, Rule of HR True" +140.047344 33.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +142.062994 66.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +143.0577 304.0 "Theoretical m/z 143.0577, Mass diff 0.058 (403.49 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-2H]+, Rule of HR False" +146.063404 30.0 "Theoretical m/z 146.063404, Mass diff 0.063 (434.27 ppm), SMILES O=C(NCCCSC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +150.058332 10.0 "Theoretical m/z 150.058332, Mass diff 0.058 (388.88 ppm), SMILES O=C(O)C(N)CCSC, Annotation [C5H11NO2S+H]+, Rule of HR True" +154.062994 11.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +156.011924 320.0 "Theoretical m/z 156.011924, Mass diff 0.011 (0 ppm), Formula C6H6NO2S" +159.034857 12.0 "Theoretical m/z 159.034857, Mass diff 0.035 (219.23 ppm), SMILES O=CNC(C=O)CCSC, Annotation [C6H11NO2S-2H]+, Rule of HR False" +160.042682 37.0 "Theoretical m/z 160.042682, Mass diff 0.043 (266.76 ppm), SMILES O=CNC(C=O)CCSC, Annotation [C6H11NO2S-H]+, Rule of HR True" +163.029771 22.0 "Theoretical m/z 163.029771, Mass diff 0.03 (182.64 ppm), SMILES O=CNC(C(=O)O)CCS, Annotation [C5H9NO3S]+, Rule of HR False" +170.060589 219.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +171.08099 899.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +174.058323 91.0 "Theoretical m/z 174.058323, Mass diff 0.058 (335.19 ppm), SMILES O=CC(NC(=O)C)CCSC, Annotation [C7H13NO2S-H]+, Rule of HR True" +176.037586 59.0 "Theoretical m/z 176.037586, Mass diff 0.038 (213.56 ppm), SMILES O=CNC(C(=O)O)CCSC, Annotation [C6H11NO3S-H]+, Rule of HR True" +184.076239 416.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +188.071154 10.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +189.078979 67.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +199.999022 49.0 "Theoretical m/z 199.999022, Mass diff -0.002 (0 ppm), Formula C10H6NSSi" +202.062994 61.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +218.118104 158.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +230.009357 16.0 "Theoretical m/z 230.009357, Mass diff 0.009 (0 ppm), Formula C10H8NO2Si2" +232.003877 11.0 "Theoretical m/z 232.003877, Mass diff 0.003 (0 ppm), Formula C13H6NSi2" +244.006839 67.0 "Theoretical m/z 244.006839, Mass diff 0.006 (0 ppm), Formula C12H6NO3S" +249.999416 19.0 "Theoretical m/z 249.999416, Mass diff -0.001 (0 ppm), Formula C10H8NO3SSi" +261.004167 476.0 "Theoretical m/z 261.004167, Mass diff 0.004 (0 ppm), Formula C12H9O3SSi" +273.999416 209.0 "Theoretical m/z 273.999416, Mass diff -0.001 (0 ppm), Formula C12H8NO3SSi" +291.991992 72.0 "Theoretical m/z 291.991992, Mass diff -0.009 (0 ppm), Formula C11H10NO3SSi2" +320.023292 72.0 "Theoretical m/z 320.023292, Mass diff 0.023 (0 ppm), Formula C13H14NO3SSi2" + +NAME: M000013_A168001-101-xxx_NA_1666,44_TRUE_VAR5_ALK_Asparagine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1666.44 +PRECURSORMZ: 348.667451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H32N2O3Si3 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 23 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +70.00493 50.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 111.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 49.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +79.042199 18.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +84.020583 26.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +86.036233 30.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +89.047128 13.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2]+, Rule of HR False" +90.054953 16.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2+H]+, Rule of HR True" +97.999849 28.0 "Theoretical m/z 97.999849, Mass diff 0 (1.54 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-3H]+, Rule of HR True" +100.015499 249.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.06278 40.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=CCC(C=O)[N+], Annotation [C4H8NO2+H]+, Rule of HR True" +114.018569 63.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-2H]+, Rule of HR False" +115.026394 75.0 "Theoretical m/z 115.026394, Mass diff 0.026 (229.51 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-H]+, Rule of HR True" +116.034221 1000.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCC(C(=O)[O-])[N+], Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 12.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +125.023869 22.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +128.034768 49.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +130.029289 66.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 172.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +132.052949 492.0 "Theoretical m/z 132.052949, Mass diff 0.053 (401.13 ppm), SMILES O=C([O-])C([N+])CC(=O)N, Annotation [C4H8N2O3]+, Rule of HR False" +135.008219 10.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +141.055169 277.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +144.021129 38.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 18.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 11.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 105.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +169.076573 22.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +172.076239 33.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 23.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 322.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +199.075905 10.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +202.062994 99.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 35.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +213.055169 22.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +215.070819 48.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +218.118104 109.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +231.001464 446.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +243.004606 29.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +244.999126 12.0 "Theoretical m/z 244.999126, Mass diff -0.001 (0 ppm), Formula C13H5N2Si2" +258.004271 89.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" +316.028148 15.0 "Theoretical m/z 316.028148, Mass diff 0.028 (0 ppm), Formula C13H14NO3Si3" +333.054697 25.0 "Theoretical m/z 333.054697, Mass diff 0.054 (0 ppm), Formula C13H17N2O3Si3" +348.172072 22.0 "Theoretical m/z 348.172072, Mass diff 0.172 (0 ppm), Formula C13H32N2O3Si3" + +NAME: M000019_A168006-101-xxx_NA_1669,99_TRUE_VAR5_ALK_Homoserine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1669.99 +PRECURSORMZ: 407.851451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H41NO3Si4 +INCHIKEY: UKAUYVFTDYCKQA-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) +SMILES: C(CO)C(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +70.00493 30.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 91.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +83.012753 11.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-4H]+, Rule of HR False" +84.020578 29.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.036228 32.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +87.044056 38.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCCCO, Annotation [C4H8O2-H]+, Rule of HR True" +98.060589 38.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.052429 206.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.062778 418.0 "Theoretical m/z 103.062778, Mass diff 0.063 (609.5 ppm), SMILES O=CC([N+])CCO, Annotation [C4H10NO2-H]+, Rule of HR True" +112.016044 136.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +115.039519 26.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 35.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.057694 16.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C([O-])C([N+])CCO, Annotation [C4H9NO3]+, Rule of HR False" +126.031694 29.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +128.034768 572.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.04969 171.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 172.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +146.024203 25.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 16.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +172.076239 148.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 48.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 12.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +186.031694 22.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +191.070819 18.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +200.001933 280.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.062994 128.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +215.996848 38.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 17.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 32.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.006215 22.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +246.149404 24.0 "Theoretical m/z 246.149404, Mass diff 0.149 (0 ppm), Formula C15H20NO2" +248.165054 22.0 "Theoretical m/z 248.165054, Mass diff 0.165 (0 ppm), Formula C15H22NO2" +273.999595 48.0 "Theoretical m/z 273.999595, Mass diff -0.001 (0 ppm), Formula C10H12NOSi4" +275.996848 21.0 "Theoretical m/z 275.996848, Mass diff -0.004 (0 ppm), Formula C10H10NO3Si3" +289.99451 1000.0 "Theoretical m/z 289.99451, Mass diff -0.006 (0 ppm), Formula C10H12NO2Si4" +292.994175 26.0 "Theoretical m/z 292.994175, Mass diff -0.006 (0 ppm), Formula C10H13O3Si4" +304.007019 15.0 "Theoretical m/z 304.007019, Mass diff 0.006 (0 ppm), Formula C15H10NOSi3" +364.01016 138.0 "Theoretical m/z 364.01016, Mass diff 0.01 (0 ppm), Formula C16H14NO2Si4" +392.098975 37.0 "Theoretical m/z 392.098975, Mass diff 0.098 (0 ppm), Formula C16H26NO3Si4" + +NAME: M000664_A168013-101-xxx_NA_1704,63_TRUE_VAR5_ALK_Butanoic acid, 4-amino-3-hydroxy- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1704.63 +PRECURSORMZ: 407.851451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H41NO3Si4 +INCHIKEY: YQGDEPYYFWUPGO-UHFFFAOYSA-N +INCHI: InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) +SMILES: C(C(CN)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.004933 12.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 12.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +72.020583 31.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.075689 17.0 "Theoretical m/z 76.075689, Mass diff 0.076 (995.91 ppm), SMILES OC(C)CN, Annotation [C3H9NO+H]+, Rule of HR True" +85.028406 13.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-3H]+, Rule of HR True" +86.060039 309.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=CCCCN, Annotation [C4H9NO-H]+, Rule of HR True" +99.008219 12.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.052429 148.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.038974 15.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=C(O)CC(O)C, Annotation [C4H8O3-H]+, Rule of HR True" +112.016044 19.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.055503 38.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.047344 20.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 34.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.057694 12.0 "Theoretical m/z 119.057694, Mass diff 0.058 (484.83 ppm), SMILES O=C(O)CC(O)CN, Annotation [C4H9NO3]+, Rule of HR False" +128.034768 20.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.03404 21.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 58.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 79.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 19.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +144.021129 12.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 16.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +156.078644 68.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +172.076239 13.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 1000.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 12.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +188.071154 17.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +214.062994 18.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.086469 11.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +228.078644 14.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +230.006215 12.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +301.99451 28.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +392.098975 14.0 "Theoretical m/z 392.098975, Mass diff 0.098 (0 ppm), Formula C16H26NO3Si4" + +NAME: M000583_A169002-101-xxx_NA_1690,12_PRED_VAR5_ALK_Xylulose (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1690.12 +PRECURSORMZ: 438.861451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H42O5Si4 +INCHIKEY: LQXVFWRQNMEDEE-OVEKKEMJSA-N +INCHI: InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 +SMILES: C1[C@H]([C@@H](C(O1)(CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +87.007674 10.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +88.015499 10.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 39.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028403 12.0 "Theoretical m/z 97.028403, Mass diff 0.028 (292.82 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-5H]+, Rule of HR True" +101.023324 31.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-3H]+, Rule of HR True" +103.038974 1000.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +115.038972 14.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.054622 275.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-H]+, Rule of HR True" +129.03404 267.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +133.049533 154.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COC(O)(C)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +143.070819 35.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +157.050084 12.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 16.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 12.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +175.039519 21.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 91.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 78.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 33.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 207.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 217.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +215.070819 16.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 467.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 21.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 10.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.005881 12.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +234.125594 185.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +243.029348 80.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +277.050084 49.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +290.999655 19.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +305.138899 21.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +306.146724 283.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +309.003937 27.0 "Theoretical m/z 309.003937, Mass diff 0.003 (0 ppm), Formula C15H9O4Si2" +333.003937 31.0 "Theoretical m/z 333.003937, Mass diff 0.003 (0 ppm), Formula C17H9O4Si2" + +NAME: M000972_A170012-101-xxx_NA_1704,02_TRUE_VAR5_ALK_Methionine, N-acetyl- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1704.02 +PRECURSORMZ: 263.434451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H21NO3SSi +INCHIKEY: XUYPXLNMDZIRQH-LURJTMIESA-N +INCHI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 +SMILES: CC(=O)N[C@@H](CCSC)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +70.028741 20.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +71.012758 94.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +76.039305 59.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.041944 74.0 "Theoretical m/z 77.041944, Mass diff 0.042 (544.73 ppm), SMILES CCSC, Annotation [C3H8S+H]+, Rule of HR True" +82.028739 26.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CNCCC, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 42.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 43.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +87.0263 74.0 "Theoretical m/z 87.0263, Mass diff 0.026 (302.3 ppm), SMILES CCCSC, Annotation [C4H10S-3H]+, Rule of HR True" +91.0576 34.0 "Theoretical m/z 91.0576, Mass diff 0.058 (632.97 ppm), SMILES CCCSC, Annotation [C4H10S+H]+, Rule of HR True" +97.015827 13.0 "Theoretical m/z 97.015827, Mass diff 0.016 (163.17 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-4H]+, Rule of HR False" +98.023652 112.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +98.995098 1000.0 "Theoretical m/z 98.995098, Mass diff 0.005 (49.51 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-4H]+, Rule of HR False" +102.037195 42.0 "Theoretical m/z 102.037195, Mass diff 0.037 (364.65 ppm), SMILES NCCCSC, Annotation [C4H11NS-3H]+, Rule of HR True" +104.052845 287.0 "Theoretical m/z 104.052845, Mass diff 0.053 (508.12 ppm), SMILES NCCCSC, Annotation [C4H11NS-H]+, Rule of HR True" +112.039308 225.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +115.021211 14.0 "Theoretical m/z 115.021211, Mass diff 0.021 (184.44 ppm), SMILES O=CCCCSC, Annotation [C5H10OS-3H]+, Rule of HR True" +116.034221 190.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +125.047131 26.0 "Theoretical m/z 125.047131, Mass diff 0.047 (377.05 ppm), SMILES O=CC(NC(=O)C)CC, Annotation [C6H11NO2-4H]+, Rule of HR False" +128.034219 13.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CNC(C(=O)O)CC, Annotation [C5H9NO3-3H]+, Rule of HR True" +129.042044 31.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 138.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +142.062994 27.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.065525 29.0 "Theoretical m/z 144.065525, Mass diff 0.066 (455.03 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-H]+, Rule of HR True" +146.063404 94.0 "Theoretical m/z 146.063404, Mass diff 0.063 (434.27 ppm), SMILES O=C(NCCCSC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +156.011924 13.0 "Theoretical m/z 156.011924, Mass diff 0.011 (0 ppm), Formula C6H6NO2S" +158.027032 55.0 "Theoretical m/z 158.027032, Mass diff 0.027 (171.09 ppm), SMILES O=CNC(C=O)CCSC, Annotation [C6H11NO2S-3H]+, Rule of HR True" +160.042682 47.0 "Theoretical m/z 160.042682, Mass diff 0.043 (266.76 ppm), SMILES O=CNC(C=O)CCSC, Annotation [C6H11NO2S-H]+, Rule of HR True" +171.102119 11.0 "Theoretical m/z 171.102119, Mass diff 0.102 (0 ppm), Formula C9H15O3" +172.097368 51.0 "Theoretical m/z 172.097368, Mass diff 0.097 (0 ppm), Formula C8H14NO3" +189.000796 374.0 "Theoretical m/z 189.000796, Mass diff 0 (0 ppm), Formula C9H5O3Si" +199.999022 43.0 "Theoretical m/z 199.999022, Mass diff -0.002 (0 ppm), Formula C10H6NSSi" +201.999416 55.0 "Theoretical m/z 201.999416, Mass diff -0.001 (0 ppm), Formula C6H8NO3SSi" +206.993602 18.0 "Theoretical m/z 206.993602, Mass diff -0.007 (0 ppm), Formula C9H7O2SSi" +220.006839 12.0 "Theoretical m/z 220.006839, Mass diff 0.006 (0 ppm), Formula C10H6NO3S" +247.983766 28.0 "Theoretical m/z 247.983766, Mass diff -0.017 (0 ppm), Formula C10H6NO3SSi" +263.101141 21.0 "Theoretical m/z 263.101141, Mass diff 0.101 (0 ppm), Formula C10H21NO3SSi" + +NAME: M000057_A171001-101-xxx_NA_1694,65_TRUE_VAR5_ALK_Xylitol (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1694.65 +PRECURSORMZ: 513.060451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H52O5Si5 +INCHIKEY: HEBKCHPVOIAQTA-NGQZWQHPSA-N +INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? +SMILES: C([C@H](C([C@H](CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 46 +72.02058 58.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 16.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 23.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +81.03404 22.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 22.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 11.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 19.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023324 71.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 13.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.044059 11.0 "Theoretical m/z 99.044059, Mass diff 0.044 (445.04 ppm), SMILES OCC(O)CCC, Annotation [C5H12O2-5H]+, Rule of HR True" +101.059709 101.0 "Theoretical m/z 101.059709, Mass diff 0.06 (591.18 ppm), SMILES OCC(O)CCC, Annotation [C5H12O2-3H]+, Rule of HR True" +103.038972 956.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.060255 17.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 19.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +116.046795 49.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 319.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +129.03404 411.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +132.021129 14.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.013698 202.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +143.070819 33.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 16.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 14.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 12.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 69.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 19.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 16.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 10.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +175.039519 24.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 14.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 128.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 102.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 49.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 123.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 355.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 20.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 36.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 26.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +243.029348 85.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +277.050084 60.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +290.999655 18.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +306.146724 18.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +307.003134 210.0 "Theoretical m/z 307.003134, Mass diff 0.003 (0 ppm), Formula C20H3O4" +317.21167 32.0 "Theoretical m/z 317.21167, Mass diff 0.211 (0 ppm), Formula C20H29O3" +319.154549 191.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +331.956585 27.0 "Theoretical m/z 331.956585, Mass diff -0.044 (0 ppm), Formula C20O4Si" + +NAME: M000588_A171012-101-xxx_NA_1707,57_TRUE_VAR5_ALK_Arabitol (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1707.57 +PRECURSORMZ: 513.060451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H52O5Si5 +INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N +INCHI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 +SMILES: C([C@H](C([C@@H](CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +89.023324 57.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +101.059709 56.0 "Theoretical m/z 101.059709, Mass diff 0.06 (591.18 ppm), SMILES OCC(O)CCC, Annotation [C5H12O2-3H]+, Rule of HR True" +103.038972 842.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.060255 19.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +117.05462 250.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +129.03404 353.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +133.013698 142.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +143.070819 31.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 10.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 13.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 44.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 12.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +173.060255 10.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 20.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 15.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 147.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 91.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 79.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 168.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 391.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 11.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 32.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 23.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +243.029348 79.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +277.050084 58.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +290.999655 21.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +305.138899 12.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +306.146724 21.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +307.003134 233.0 "Theoretical m/z 307.003134, Mass diff 0.003 (0 ppm), Formula C20H3O4" +317.21167 32.0 "Theoretical m/z 317.21167, Mass diff 0.211 (0 ppm), Formula C20H29O3" +319.154549 197.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +331.956585 25.0 "Theoretical m/z 331.956585, Mass diff -0.044 (0 ppm), Formula C20O4Si" + +NAME: M000590_A172002-101-xxx_NA_1707,41_TRUE_VAR5_ALK_Rhamnose (1MEOX) (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1707.41 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: PNNNRSAQSRJVSB-BXKVDMCESA-N +INCHI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 +SMILES: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +72.020583 19.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CCCO, Annotation [C3H6O2-2H]+, Rule of HR False" +89.023319 44.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +100.015499 30.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +103.038974 27.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +105.054622 28.0 "Theoretical m/z 105.054622, Mass diff 0.055 (520.21 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-H]+, Rule of HR True" +114.031147 16.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +115.038972 21.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-3H]+, Rule of HR True" +117.05462 1000.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-3H]+, Rule of HR True" +129.05462 71.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 65.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 58.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 17.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +160.037173 233.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 15.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +189.018784 21.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 21.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.055169 17.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +203.034434 30.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +216.0 12.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 26.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 46.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +231.029348 23.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 29.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +274.084124 12.0 "Theoretical m/z 274.084124, Mass diff 0.084 (0 ppm), Formula C15H14O5" +277.050084 143.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +321.076299 35.0 "Theoretical m/z 321.076299, Mass diff 0.076 (0 ppm), Formula C19H13O5" + +NAME: M000468_A172014-101-xxx_NA_1729,02_TRUE_VAR5_ALK_Glutaric acid, 3-oxo- (1MEOX) (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1729.02 +PRECURSORMZ: 391.688451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H33NO5Si3 +INCHIKEY: OXTNCQMOKLOUAM-UHFFFAOYSA-N +INCHI: InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) +SMILES: C(C(=O)CC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 76 +70.004935 67.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=CCC=O, Annotation [C3H4O2-2H]+, Rule of HR False" +72.020585 297.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=CCC=O, Annotation [C3H4O2]+, Rule of HR False" +76.0313 77.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +80.050024 86.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +81.03404 230.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +84.020583 144.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCC(=O)C, Annotation [C4H6O2-2H]+, Rule of HR False" +88.015496 49.0 "Theoretical m/z 88.015496, Mass diff 0.016 (176.09 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3]+, Rule of HR False" +89.023321 737.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CCC(=O)O, Annotation [C3H4O3+H]+, Rule of HR True" +94.041865 14.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +96.044939 20.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 51.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +98.060589 102.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +99.008219 115.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +102.031144 121.0 "Theoretical m/z 102.031144, Mass diff 0.031 (305.33 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3]+, Rule of HR False" +103.038969 122.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)CC(=O)C, Annotation [C4H6O3+H]+, Rule of HR True" +108.021129 36.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +109.999844 60.0 "Theoretical m/z 109.999844, Mass diff 0 (1.42 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-4H]+, Rule of HR False" +111.007669 63.0 "Theoretical m/z 111.007669, Mass diff 0.008 (69.09 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-3H]+, Rule of HR True" +112.015494 92.0 "Theoretical m/z 112.015494, Mass diff 0.015 (138.34 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3-2H]+, Rule of HR False" +115.038969 79.0 "Theoretical m/z 115.038969, Mass diff 0.039 (338.86 ppm), SMILES O=CCC(=O)CC=O, Annotation [C5H6O3+H]+, Rule of HR True" +116.047344 156.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 175.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +124.016044 21.0 "Theoretical m/z 124.016044, Mass diff 0.015 (0 ppm), Formula C6H4O3" +126.031694 103.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.018238 183.0 "Theoretical m/z 129.018238, Mass diff 0.018 (141.38 ppm), SMILES O=CCC(=O)CC(=O)O, Annotation [C5H6O4-H]+, Rule of HR True" +131.033888 223.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=CCC(=O)CC(=O)O, Annotation [C5H6O4+H]+, Rule of HR True" +133.013698 416.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +139.003134 1000.0 "Theoretical m/z 139.003134, Mass diff 0.003 (0 ppm), Formula C6H3O4" +142.026609 146.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 173.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +146.020982 25.0 "Theoretical m/z 146.020982, Mass diff 0.021 (143.71 ppm), SMILES O=C(O)CC(=O)CC(=O)O, Annotation [C5H6O5]+, Rule of HR False" +150.031694 28.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 48.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +156.078644 33.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 36.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +158.036779 42.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +161.023869 32.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +162.031694 34.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +163.039519 106.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.005873 13.0 "Theoretical m/z 168.005873, Mass diff 0.005 (0 ppm), Formula C7H4O5" +169.013698 14.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +170.021523 522.0 "Theoretical m/z 170.021523, Mass diff 0.021 (0 ppm), Formula C7H6O5" +173.060255 58.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +177.018784 16.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.042259 42.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +182.073165 36.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 20.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 22.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.068473 22.0 "Theoretical m/z 188.068473, Mass diff 0.068 (0 ppm), Formula C8H12O5" +189.018784 73.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +197.044998 120.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +200.001524 37.0 "Theoretical m/z 200.001524, Mass diff 0.001 (0 ppm), Formula C6H6NO5Si" +201.055169 39.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.042259 132.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +213.055169 11.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 135.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.050084 21.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 29.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +220.037173 35.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +228.042259 269.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +231.029348 29.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +242.057909 28.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +244.037173 40.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +256.037173 29.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +260.068473 254.0 "Theoretical m/z 260.068473, Mass diff 0.068 (0 ppm), Formula C14H12O5" +270.052823 69.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +272.068473 32.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +285.999186 20.0 "Theoretical m/z 285.999186, Mass diff -0.001 (0 ppm), Formula C12H8NO4Si2" +300.998851 122.0 "Theoretical m/z 300.998851, Mass diff -0.002 (0 ppm), Formula C13H9O5Si2" +304.007019 11.0 "Theoretical m/z 304.007019, Mass diff 0.006 (0 ppm), Formula C15H10NOSi3" +343.986677 10.0 "Theoretical m/z 343.986677, Mass diff -0.014 (0 ppm), Formula C13H10NO5Si3" +345.007078 11.0 "Theoretical m/z 345.007078, Mass diff 0.007 (0 ppm), Formula C14H13O5Si3" +346.002327 22.0 "Theoretical m/z 346.002327, Mass diff 0.002 (0 ppm), Formula C13H12NO5Si3" +360.017977 26.0 "Theoretical m/z 360.017977, Mass diff 0.017 (0 ppm), Formula C14H14NO5Si3" +376.049277 59.0 "Theoretical m/z 376.049277, Mass diff 0.049 (0 ppm), Formula C15H18NO5Si3" +391.166653 207.0 "Theoretical m/z 391.166653, Mass diff 0.166 (0 ppm), Formula C15H33NO5Si3" + +NAME: M000591_A173002-101-xxx_NA_1714,7_TRUE_VAR5_ALK_Fucose (1MEOX) (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1714.7 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: SHZGCJCMOBCMKK-SVZMEOIVSA-N +INCHI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 +SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +72.02058 21.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCOCC, Annotation [C3H8O2-4H]+, Rule of HR False" +89.023324 45.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 25.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +103.038972 36.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)OCC, Annotation [C4H10O3-3H]+, Rule of HR True" +105.054622 32.0 "Theoretical m/z 105.054622, Mass diff 0.055 (520.21 ppm), SMILES OCC(O)OCC, Annotation [C4H10O3-H]+, Rule of HR True" +114.031145 15.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 20.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.05462 1000.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +129.05462 68.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 64.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049539 61.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)OCC, Annotation [C5H12O4-3H]+, Rule of HR True" +143.037114 18.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +160.037173 141.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 11.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +189.018784 17.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 22.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.055169 11.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +203.034434 18.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 22.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 27.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 40.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +231.029348 22.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 21.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +246.052823 11.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +277.050084 70.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +321.076299 22.0 "Theoretical m/z 321.076299, Mass diff 0.076 (0 ppm), Formula C19H13O5" + +NAME: M000590_A173003-101-xxx_NA_1715,07_TRUE_VAR5_ALK_Rhamnose (1MEOX) (4TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1715.07 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: PNNNRSAQSRJVSB-BXKVDMCESA-N +INCHI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 +SMILES: C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 23 +72.020583 19.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CCCO, Annotation [C3H6O2-2H]+, Rule of HR False" +89.023319 50.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +100.015499 34.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +103.038974 66.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +115.038972 15.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-3H]+, Rule of HR True" +117.05462 1000.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-3H]+, Rule of HR True" +129.05462 67.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 56.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 75.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 24.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +160.037173 210.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 12.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +189.018784 20.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 17.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.055169 12.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +203.034434 18.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 23.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 19.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 43.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +231.029348 18.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 38.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +277.050084 81.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +321.076299 27.0 "Theoretical m/z 321.076299, Mass diff 0.076 (0 ppm), Formula C19H13O5" + +NAME: M000981_A173010-101-xxx_NA_1737,32_TRUE_VAR5_ALK_Benzoic acid, 2,3-dihydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1737.32 +PRECURSORMZ: 370.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H30O4Si3 +INCHIKEY: GLDQAMYCGOIJDV-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) +SMILES: C1=CC(=C(C(=C1)O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 58 +70.005479 41.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 58.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 97.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 46.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 150.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 86.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6+H]+, Rule of HR True" +81.03404 52.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 247.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.023475 320.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +90.010014 20.0 "Theoretical m/z 90.010014, Mass diff 0.01 (111.26 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-4H]+, Rule of HR False" +91.017839 147.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 97.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 55.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 34.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +101.002189 39.0 "Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-5H]+, Rule of HR True" +103.017839 102.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-3H]+, Rule of HR True" +105.033489 277.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +107.049139 146.0 "Theoretical m/z 107.049139, Mass diff 0.049 (459.24 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O+H]+, Rule of HR True" +109.028408 93.0 "Theoretical m/z 109.028408, Mass diff 0.028 (260.62 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" +113.060255 10.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 75.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 62.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.012758 119.0 "Theoretical m/z 119.012758, Mass diff 0.013 (107.21 ppm), SMILES O=C(O)C1=CC=CC=C1, Annotation [C7H6O2-3H]+, Rule of HR True" +121.028408 52.0 "Theoretical m/z 121.028408, Mass diff 0.028 (234.77 ppm), SMILES O=C(O)C1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True" +123.044058 44.0 "Theoretical m/z 123.044058, Mass diff 0.044 (358.19 ppm), SMILES O=C(O)C1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True" +126.031694 19.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.03404 41.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 104.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 304.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 111.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +137.023319 537.0 "Theoretical m/z 137.023319, Mass diff 0.023 (170.21 ppm), SMILES O=C(O)C=1C=CC=CC=1(O), Annotation [C7H6O3-H]+, Rule of HR True" +143.070819 70.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.031694 23.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +151.003134 58.0 "Theoretical m/z 151.003134, Mass diff 0.003 (0 ppm), Formula C7H3O4" +157.050084 18.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.023869 18.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 67.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.018784 108.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +177.018784 23.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 37.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +181.050084 23.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +191.034434 114.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.050084 1000.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +196.052429 37.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +199.075905 25.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +205.050084 10.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +207.065734 66.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 27.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +211.039519 31.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +223.039519 143.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +237.055169 21.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +249.000796 270.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +253.050084 10.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +263.16472 12.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +265.050084 119.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +267.065734 108.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +281.009022 12.0 "Theoretical m/z 281.009022, Mass diff 0.008 (0 ppm), Formula C14H9O3Si2" +355.027814 848.0 "Theoretical m/z 355.027814, Mass diff 0.027 (0 ppm), Formula C16H15O4Si3" + +NAME: M000033_A174003-101-xxx_NA_1724,88_TRUE_VAR5_ALK_Aspartic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1724.88 +PRECURSORMZ: 421.834451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H39NO4Si4 +INCHIKEY: CKLJMWTZIZZHCS-REOHCLBHSA-N +INCHI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)O)[NH3+])C(=O)[O-] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 57 +72.02058 89.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +86.01565 23.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.04713 31.0 "Theoretical m/z 89.04713, Mass diff 0.047 (529.55 ppm), SMILES O=C(O)C(C)[N+], Annotation [C3H8NO2-H]+, Rule of HR True" +92.026215 12.0 "Theoretical m/z 92.026215, Mass diff 0.026 (0 ppm), Formula C6H4O" +99.007669 85.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-3H]+, Rule of HR True" +100.015499 323.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +103.038969 42.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +105.03404 41.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 15.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +113.060255 21.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +114.055503 49.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +117.042041 87.0 "Theoretical m/z 117.042041, Mass diff 0.042 (359.33 ppm), SMILES O=CCC(C(=O)O)[N+], Annotation [C4H8NO3-H]+, Rule of HR True" +120.021129 14.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +126.031694 16.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +130.029289 89.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.034434 124.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.036958 179.0 "Theoretical m/z 133.036958, Mass diff 0.037 (277.88 ppm), SMILES O=C([O-])CC(C(=O)O)[N+], Annotation [C4H7NO4]+, Rule of HR False" +141.018784 17.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 29.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 55.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +146.024203 70.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +150.031694 28.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 11.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +155.034434 16.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 32.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 431.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.050084 17.0 "Theoretical m/z 169.050084, Mass diff 0.05 (0 ppm), Formula C8H9O4" +171.08099 28.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.076239 318.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +177.018784 26.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +188.071154 25.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.034434 55.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +202.026609 213.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +205.050084 1000.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +208.052429 20.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +214.062994 25.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 35.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +221.081384 124.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +237.055169 14.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +242.057909 24.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +245.081384 13.0 "Theoretical m/z 245.081384, Mass diff 0.081 (0 ppm), Formula C14H13O4" +246.149404 28.0 "Theoretical m/z 246.149404, Mass diff 0.149 (0 ppm), Formula C15H20NO2" +260.104859 16.0 "Theoretical m/z 260.104859, Mass diff 0.104 (0 ppm), Formula C15H16O4" +276.136159 13.0 "Theoretical m/z 276.136159, Mass diff 0.136 (0 ppm), Formula C16H20O4" +278.996513 99.0 "Theoretical m/z 278.996513, Mass diff -0.004 (0 ppm), Formula C10H11O4Si3" +287.999989 42.0 "Theoretical m/z 287.999989, Mass diff -0.001 (0 ppm), Formula C7H14NO4Si4" +289.99451 98.0 "Theoretical m/z 289.99451, Mass diff -0.006 (0 ppm), Formula C10H12NO2Si4" +301.99451 15.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +304.006609 123.0 "Theoretical m/z 304.006609, Mass diff 0.006 (0 ppm), Formula C16H6NO4Si" +316.007019 18.0 "Theoretical m/z 316.007019, Mass diff 0.006 (0 ppm), Formula C16H10NOSi3" +318.004271 19.0 "Theoretical m/z 318.004271, Mass diff 0.004 (0 ppm), Formula C16H8NO3Si2" +332.001933 20.0 "Theoretical m/z 332.001933, Mass diff 0.001 (0 ppm), Formula C16H10NO2Si3" +362.978525 24.0 "Theoretical m/z 362.978525, Mass diff -0.022 (0 ppm), Formula C16H11O3Si4" +377.989424 13.0 "Theoretical m/z 377.989424, Mass diff -0.011 (0 ppm), Formula C16H12NO3Si4" +380.98909 11.0 "Theoretical m/z 380.98909, Mass diff -0.011 (0 ppm), Formula C16H13O4Si4" +406.078239 50.0 "Theoretical m/z 406.078239, Mass diff 0.078 (0 ppm), Formula C16H24NO4Si4" +421.195615 14.0 "Theoretical m/z 421.195615, Mass diff 0.195 (0 ppm), Formula C16H39NO4Si4" + +NAME: M000829_A174006-101-xxx_NA_1723,36_TRUE_VAR5_ALK_Caproic acid, 6-amino- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1723.36 +PRECURSORMZ: 347.723451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H37NO2Si3 +INCHIKEY: SLXKOJJOQWFEFD-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) +SMILES: C(CCC(=O)[O-])CC[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.041319 15.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=CCCC, Annotation [C4H8O-2H]+, Rule of HR False" +72.02058 26.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.0313 21.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.042199 25.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +84.056967 11.0 "Theoretical m/z 84.056967, Mass diff 0.057 (678.18 ppm), SMILES O=CCCCC, Annotation [C5H10O-2H]+, Rule of HR False" +85.028403 22.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.15 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-2H]+, Rule of HR False" +86.036228 329.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +96.056965 385.0 "Theoretical m/z 96.056965, Mass diff 0.057 (593.39 ppm), SMILES O=CCCCCC, Annotation [C6H12O-4H]+, Rule of HR False" +99.044058 17.0 "Theoretical m/z 99.044058, Mass diff 0.044 (445.03 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-2H]+, Rule of HR False" +100.051883 188.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +103.01839 14.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +112.052429 13.0 "Theoretical m/z 112.052429, Mass diff 0.052 (0 ppm), Formula C6H8O2" +113.059706 13.0 "Theoretical m/z 113.059706, Mass diff 0.06 (528.37 ppm), SMILES O=C([O-])CCCCC, Annotation [C6H11O2-2H]+, Rule of HR False" +114.067531 13.0 "Theoretical m/z 114.067531, Mass diff 0.068 (592.38 ppm), SMILES O=C([O-])CCCCC, Annotation [C6H11O2-H]+, Rule of HR True" +115.099163 17.0 "Theoretical m/z 115.099163, Mass diff 0.099 (862.28 ppm), SMILES O=CCCCCC[N+], Annotation [C6H14NO-H]+, Rule of HR True" +116.083181 26.0 "Theoretical m/z 116.083181, Mass diff 0.083 (717.08 ppm), SMILES O=C([O-])CCCCC, Annotation [C6H11O2+H]+, Rule of HR True" +117.114813 33.0 "Theoretical m/z 117.114813, Mass diff 0.115 (981.31 ppm), SMILES O=CCCCCC[N+], Annotation [C6H14NO+H]+, Rule of HR True" +126.06808 10.0 "Theoretical m/z 126.06808, Mass diff 0.068 (0 ppm), Formula C7H10O2" +128.050024 10.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.03404 75.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 76.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 62.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 27.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 11.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +146.024203 38.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 13.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +168.081324 20.0 "Theoretical m/z 168.081324, Mass diff 0.081 (0 ppm), Formula C12H10N" +170.060589 14.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.070425 11.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +184.076239 11.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +200.001933 15.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +242.006215 30.0 "Theoretical m/z 242.006215, Mass diff 0.006 (0 ppm), Formula C15H4NOSi" +332.095834 48.0 "Theoretical m/z 332.095834, Mass diff 0.095 (0 ppm), Formula C15H22NO2Si3" + +NAME: M000591_A175001-101-xxx_NA_1729,02_TRUE_VAR5_ALK_Fucose (1MEOX) (4TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1729.02 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: SHZGCJCMOBCMKK-SVZMEOIVSA-N +INCHI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 +SMILES: C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +85.028403 10.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCOCC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 11.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023324 71.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 32.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +102.031147 25.0 "Theoretical m/z 102.031147, Mass diff 0.031 (305.36 ppm), SMILES OCC(O)OCC, Annotation [C4H10O3-4H]+, Rule of HR False" +103.038972 79.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)OCC, Annotation [C4H10O3-3H]+, Rule of HR True" +115.03897 21.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.05462 1000.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +129.05462 72.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 62.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049539 68.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)OCC, Annotation [C5H12O4-3H]+, Rule of HR True" +143.037114 24.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +160.037173 120.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 12.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +189.018784 17.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 23.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.055169 14.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +203.034434 14.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 20.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +217.050084 17.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 49.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +231.029348 16.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 33.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +277.050084 78.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +321.076299 20.0 "Theoretical m/z 321.076299, Mass diff 0.076 (0 ppm), Formula C19H13O5" + +NAME: M000201_A175007-101-xxx_NA_1754,83_PRED_VAR5_ALK_Glucose, 3-deoxy-, D- (1MEOX) (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1754.83 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: KDSPLKNONIUZSZ-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h2,4-6,8-11H,1,3H2 +SMILES: C(C(C=O)O)C(C(CO)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 51 +71.049142 12.0 "Theoretical m/z 71.049142, Mass diff 0.049 (692.14 ppm), SMILES OC(C)CC, Annotation [C4H10O-3H]+, Rule of HR True" +72.020583 33.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CC(O)C, Annotation [C3H6O2-2H]+, Rule of HR False" +76.051881 13.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +80.050024 13.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +81.03404 17.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.065674 265.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028406 13.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCCCO, Annotation [C4H8O2-3H]+, Rule of HR True" +86.036228 38.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-4H]+, Rule of HR False" +89.059703 182.0 "Theoretical m/z 89.059703, Mass diff 0.06 (670.83 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-H]+, Rule of HR True" +98.036228 17.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2-4H]+, Rule of HR False" +99.044053 17.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2-3H]+, Rule of HR True" +100.051878 27.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 88.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=CCCC(O)C, Annotation [C5H10O2-H]+, Rule of HR True" +103.038974 222.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CC(O)CCO, Annotation [C4H8O3-H]+, Rule of HR True" +105.054622 127.0 "Theoretical m/z 105.054622, Mass diff 0.055 (520.21 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-H]+, Rule of HR True" +112.051884 10.0 "Theoretical m/z 112.051884, Mass diff 0.052 (463.25 ppm), SMILES O=CCCC(O)CC, Annotation [C6H12O2-4H]+, Rule of HR False" +113.059709 15.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=CCCC(O)CC, Annotation [C6H12O2-3H]+, Rule of HR True" +114.031147 77.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +116.046797 37.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 123.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-H]+, Rule of HR True" +128.046795 23.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 108.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.07027 58.0 "Theoretical m/z 131.07027, Mass diff 0.07 (536.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-H]+, Rule of HR True" +133.049533 143.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CC(O)CC(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 12.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.028954 23.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +155.034434 13.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +156.078644 17.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +158.036779 13.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.037173 1000.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 20.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.005873 13.0 "Theoretical m/z 168.005873, Mass diff 0.005 (0 ppm), Formula C7H4O5" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +175.039519 10.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 10.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.042259 13.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +186.031694 447.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 27.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 52.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +198.06808 12.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +204.042259 23.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 55.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +212.047344 20.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +217.050084 75.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 12.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +243.029348 13.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 18.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +276.099774 327.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +288.099774 10.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +290.999655 10.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +359.999989 10.0 "Theoretical m/z 359.999989, Mass diff -0.001 (0 ppm), Formula C13H14NO4Si4" + +NAME: M001165_A175012-101-xxx_NA_1757,43_TRUE_VAR5_ALK_Glutamine, N-gamma-ethyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1757.43 +PRECURSORMZ: 390.748451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H38N2O3Si3 +INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N +INCHI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +SMILES: CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 58 +70.00493 94.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.044391 158.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CNCC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 70.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +79.042199 11.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +80.050024 18.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +81.020914 40.0 "Theoretical m/z 81.020914, Mass diff 0.021 (258.2 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-6H]+, Rule of HR False" +82.028739 377.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-5H]+, Rule of HR True" +84.020578 144.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +86.060039 84.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +89.083517 11.0 "Theoretical m/z 89.083517, Mass diff 0.084 (938.39 ppm), SMILES O=CCCC[N+], Annotation [C4H10NO+H]+, Rule of HR True" +94.041865 38.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +97.052212 11.0 "Theoretical m/z 97.052212, Mass diff 0.052 (538.27 ppm), SMILES O=C(NC)CCC, Annotation [C5H11NO-4H]+, Rule of HR False" +98.060037 39.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NC)CCC, Annotation [C5H11NO-3H]+, Rule of HR True" +100.075687 390.0 "Theoretical m/z 100.075687, Mass diff 0.076 (756.87 ppm), SMILES O=C(NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +102.054958 130.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2-H]+, Rule of HR True" +109.028954 37.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.007672 339.0 "Theoretical m/z 111.007672, Mass diff 0.008 (69.11 ppm), SMILES O=CCCCC(=O)[O-], Annotation [C5H7O3-4H]+, Rule of HR False" +114.031147 83.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=CCCCC(=O)[O-], Annotation [C5H7O3-H]+, Rule of HR True" +115.062778 88.0 "Theoretical m/z 115.062778, Mass diff 0.063 (545.9 ppm), SMILES O=CCCC(C=O)[N+], Annotation [C5H10NO2-H]+, Rule of HR True" +116.046797 155.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCCCC(=O)[O-], Annotation [C5H7O3+H]+, Rule of HR True" +119.013304 14.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.018566 21.0 "Theoretical m/z 126.018566, Mass diff 0.019 (147.35 ppm), SMILES O=C([O-])CCCC(=O)N, Annotation [C5H8NO3-4H]+, Rule of HR False" +128.058023 561.0 "Theoretical m/z 128.058023, Mass diff 0.058 (453.3 ppm), SMILES O=CC([N+])CCC(=O)N, Annotation [C5H11N2O2-3H]+, Rule of HR True" +131.057691 89.0 "Theoretical m/z 131.057691, Mass diff 0.058 (440.39 ppm), SMILES O=C([O-])CCCC(=O)N, Annotation [C5H8NO3+H]+, Rule of HR True" +133.028954 140.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +139.062786 25.0 "Theoretical m/z 139.062786, Mass diff 0.063 (451.7 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2-4H]+, Rule of HR False" +140.070611 51.0 "Theoretical m/z 140.070611, Mass diff 0.071 (504.37 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2-3H]+, Rule of HR True" +142.086261 45.0 "Theoretical m/z 142.086261, Mass diff 0.086 (607.47 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2-H]+, Rule of HR True" +144.101911 182.0 "Theoretical m/z 144.101911, Mass diff 0.102 (707.72 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2+H]+, Rule of HR True" +154.062994 37.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +156.065527 431.0 "Theoretical m/z 156.065527, Mass diff 0.066 (420.05 ppm), SMILES O=C([O-])CCCC(=O)NCC, Annotation [C7H12NO3-2H]+, Rule of HR False" +158.104984 168.0 "Theoretical m/z 158.104984, Mass diff 0.105 (664.46 ppm), SMILES O=CC([N+])CCC(=O)NCC, Annotation [C7H15N2O2-H]+, Rule of HR True" +159.089003 1000.0 "Theoretical m/z 159.089003, Mass diff 0.089 (559.76 ppm), SMILES O=C([O-])CCCC(=O)NCC, Annotation [C7H12NO3+H]+, Rule of HR True" +167.060923 64.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +170.060589 37.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 144.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +183.08099 730.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +186.031694 27.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.071154 60.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +201.055169 50.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +211.039519 11.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +213.055169 10.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 12.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.996848 75.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 52.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 11.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +228.078644 12.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +230.006215 20.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +232.133754 10.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +243.001464 13.0 "Theoretical m/z 243.001464, Mass diff 0.001 (0 ppm), Formula C14H3N2OSi" +256.999126 45.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +273.123917 679.0 "Theoretical m/z 273.123917, Mass diff 0.123 (0 ppm), Formula C15H17N2O3" +275.996848 19.0 "Theoretical m/z 275.996848, Mass diff -0.004 (0 ppm), Formula C10H10NO3Si3" +285.001205 42.0 "Theoretical m/z 285.001205, Mass diff 0.001 (0 ppm), Formula C16H9Si3" +300.996119 23.0 "Theoretical m/z 300.996119, Mass diff -0.004 (0 ppm), Formula C16H9OSi3" +345.981198 11.0 "Theoretical m/z 345.981198, Mass diff -0.019 (0 ppm), Formula C16H8NO3Si3" +347.012832 12.0 "Theoretical m/z 347.012832, Mass diff 0.012 (0 ppm), Formula C16H11N2O2Si3" +375.101647 21.0 "Theoretical m/z 375.101647, Mass diff 0.101 (0 ppm), Formula C16H23N2O3Si3" + +NAME: M000113_A176002-101-xxx_NA_1741,1_TRUE_VAR5_ALK_Aconitic acid, cis- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1741.1 +PRECURSORMZ: 390.656451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H30O6Si3 +INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N +INCHI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- +SMILES: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 76 +70.004935 46.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 103.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +72.020585 153.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2]+, Rule of HR False" +76.0313 52.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 79.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +79.054775 44.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 47.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.012758 63.0 "Theoretical m/z 83.012758, Mass diff 0.013 (153.71 ppm), SMILES O=C(O)CC=C, Annotation [C4H6O2-3H]+, Rule of HR True" +85.028408 58.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=C(O)CC=C, Annotation [C4H6O2-H]+, Rule of HR True" +87.044058 26.0 "Theoretical m/z 87.044058, Mass diff 0.044 (506.41 ppm), SMILES O=C(O)CC=C, Annotation [C4H6O2+H]+, Rule of HR True" +89.023869 70.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +92.997108 31.0 "Theoretical m/z 92.997108, Mass diff 0.003 (31.1 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-5H]+, Rule of HR True" +95.012758 49.0 "Theoretical m/z 95.012758, Mass diff 0.013 (134.29 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-3H]+, Rule of HR True" +96.992021 166.0 "Theoretical m/z 96.992021, Mass diff 0.008 (82.26 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-3H]+, Rule of HR True" +99.007671 52.0 "Theoretical m/z 99.007671, Mass diff 0.008 (77.48 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-H]+, Rule of HR True" +102.031144 24.0 "Theoretical m/z 102.031144, Mass diff 0.031 (305.33 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3]+, Rule of HR False" +103.038969 82.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +105.03404 31.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.999844 16.0 "Theoretical m/z 109.999844, Mass diff 0 (1.42 ppm), SMILES O=CC(=C)CC(=O)O, Annotation [C5H6O3-4H]+, Rule of HR False" +111.007669 36.0 "Theoretical m/z 111.007669, Mass diff 0.008 (69.09 ppm), SMILES O=CC(=C)CC(=O)O, Annotation [C5H6O3-3H]+, Rule of HR True" +113.023319 30.0 "Theoretical m/z 113.023319, Mass diff 0.023 (206.36 ppm), SMILES O=CC(=C)CC(=O)O, Annotation [C5H6O3-H]+, Rule of HR True" +115.00259 43.0 "Theoretical m/z 115.00259, Mass diff 0.003 (22.52 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4-H]+, Rule of HR True" +117.01824 136.0 "Theoretical m/z 117.01824, Mass diff 0.018 (155.9 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4+H]+, Rule of HR True" +121.028954 25.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +123.008219 15.0 "Theoretical m/z 123.008219, Mass diff 0.008 (0 ppm), Formula C6H3O3" +126.031694 11.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +127.039519 12.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.018238 92.0 "Theoretical m/z 129.018238, Mass diff 0.018 (141.38 ppm), SMILES O=C(O)C(=C)CC(=O)O, Annotation [C5H6O4-H]+, Rule of HR True" +131.033888 130.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=C(O)C(=C)CC(=O)O, Annotation [C5H6O4+H]+, Rule of HR True" +133.013698 410.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +139.002588 25.0 "Theoretical m/z 139.002588, Mass diff 0.003 (18.62 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4-3H]+, Rule of HR True" +141.018238 63.0 "Theoretical m/z 141.018238, Mass diff 0.018 (129.35 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4-H]+, Rule of HR True" +143.033888 48.0 "Theoretical m/z 143.033888, Mass diff 0.034 (236.98 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4+H]+, Rule of HR True" +146.021523 10.0 "Theoretical m/z 146.021523, Mass diff 0.021 (0 ppm), Formula C5H6O5" +150.031694 59.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 44.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.013157 72.0 "Theoretical m/z 157.013157, Mass diff 0.013 (83.8 ppm), SMILES O=CC=C(C(=O)O)CC(=O)O, Annotation [C6H6O5-H]+, Rule of HR True" +159.028807 22.0 "Theoretical m/z 159.028807, Mass diff 0.029 (181.17 ppm), SMILES O=CC=C(C(=O)O)CC(=O)O, Annotation [C6H6O5+H]+, Rule of HR True" +161.023869 22.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +169.013698 58.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 27.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 14.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +177.018784 22.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +182.073165 11.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +183.029348 35.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +184.109944 68.0 "Theoretical m/z 184.109944, Mass diff 0.109 (0 ppm), Formula C10H16O3" +190.047738 15.0 "Theoretical m/z 190.047738, Mass diff 0.047 (0 ppm), Formula C7H10O6" +191.034434 17.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 11.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +199.075905 13.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +201.039913 14.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 23.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.013698 26.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +207.065734 36.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +211.024263 569.0 "Theoretical m/z 211.024263, Mass diff 0.024 (0 ppm), Formula C9H7O6" +214.062994 18.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 271.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +221.081384 63.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +227.034434 10.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +228.042259 50.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 1000.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 18.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +243.029348 10.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 22.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +256.037173 20.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +257.044998 80.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +272.068473 58.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +275.055563 12.0 "Theoretical m/z 275.055563, Mass diff 0.055 (0 ppm), Formula C14H11O6" +285.039913 327.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +288.063388 16.0 "Theoretical m/z 288.063388, Mass diff 0.063 (0 ppm), Formula C15H12O6" +299.933512 64.0 "Theoretical m/z 299.933512, Mass diff -0.067 (0 ppm), Formula C15O4Si2" +302.996513 33.0 "Theoretical m/z 302.996513, Mass diff -0.004 (0 ppm), Formula C12H11O4Si3" +304.993766 17.0 "Theoretical m/z 304.993766, Mass diff -0.007 (0 ppm), Formula C12H9O6Si2" +331.009416 14.0 "Theoretical m/z 331.009416, Mass diff 0.009 (0 ppm), Formula C14H11O6Si2" +333.007078 13.0 "Theoretical m/z 333.007078, Mass diff 0.007 (0 ppm), Formula C13H13O5Si3" +375.017643 342.0 "Theoretical m/z 375.017643, Mass diff 0.017 (0 ppm), Formula C15H15O6Si3" + +NAME: M000279_A176003-101-xxx_NA_1738,69_TRUE_VAR5_ALK_Orotic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1738.69 +PRECURSORMZ: 372.645451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H28N2O4Si3 +INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N +INCHI: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) +SMILES: C1=C(NC(=O)NC1=O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 51 +69.992357 64.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 143.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +76.039305 10.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 23.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +83.023988 28.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-3H]+, Rule of HR True" +86.023655 66.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=C(O)C(=C)N, Annotation [C3H5NO2-H]+, Rule of HR True" +92.984529 12.0 "Theoretical m/z 92.984529, Mass diff 0.015 (166.35 ppm), SMILES O=CNC(=O)C=C, Annotation [C4H5NO2-6H]+, Rule of HR False" +96.992021 30.0 "Theoretical m/z 96.992021, Mass diff 0.008 (82.26 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-3H]+, Rule of HR True" +99.007671 49.0 "Theoretical m/z 99.007671, Mass diff 0.008 (77.48 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-H]+, Rule of HR True" +100.002923 314.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.050207 21.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=C(N)NC(=O)C, Annotation [C3H6N2O2+H]+, Rule of HR True" +105.03404 11.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +113.034552 10.0 "Theoretical m/z 113.034552, Mass diff 0.035 (305.77 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2+H]+, Rule of HR True" +114.018573 19.0 "Theoretical m/z 114.018573, Mass diff 0.019 (162.92 ppm), SMILES O=C(O)C=CC(=O)N, Annotation [C4H5NO3-H]+, Rule of HR True" +115.013818 22.0 "Theoretical m/z 115.013818, Mass diff 0.014 (120.16 ppm), SMILES O=C(N)NCC(=O)O, Annotation [C3H6N2O3-3H]+, Rule of HR True" +117.029468 36.0 "Theoretical m/z 117.029468, Mass diff 0.029 (251.86 ppm), SMILES O=C(N)NCC(=O)O, Annotation [C3H6N2O3-H]+, Rule of HR True" +119.045118 12.0 "Theoretical m/z 119.045118, Mass diff 0.045 (379.14 ppm), SMILES O=C(N)NCC(=O)O, Annotation [C3H6N2O3+H]+, Rule of HR True" +122.995098 11.0 "Theoretical m/z 122.995098, Mass diff 0.005 (39.85 ppm), SMILES O=CC=CC(=O)NC=O, Annotation [C5H5NO3-4H]+, Rule of HR False" +124.998168 10.0 "Theoretical m/z 124.998168, Mass diff 0.002 (14.66 ppm), SMILES O=CNC(=O)NCC=O, Annotation [C4H6N2O3-5H]+, Rule of HR True" +126.018573 10.0 "Theoretical m/z 126.018573, Mass diff 0.019 (147.41 ppm), SMILES O=CC=CC(=O)NC=O, Annotation [C5H5NO3-H]+, Rule of HR True" +131.045118 121.0 "Theoretical m/z 131.045118, Mass diff 0.045 (344.41 ppm), SMILES O=C(O)C(N)=CC(=O)N, Annotation [C4H6N2O3+H]+, Rule of HR True" +133.028954 103.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.021638 31.0 "Theoretical m/z 140.021638, Mass diff 0.022 (154.56 ppm), SMILES O=CC1=CC(=O)NC(=O)N1, Annotation [C5H4N2O3]+, Rule of HR False" +142.013492 12.0 "Theoretical m/z 142.013492, Mass diff 0.013 (95.02 ppm), SMILES O=CNC(=O)C=CC(=O)O, Annotation [C5H5NO4-H]+, Rule of HR True" +144.029142 10.0 "Theoretical m/z 144.029142, Mass diff 0.029 (202.38 ppm), SMILES O=CNC(=O)C=CC(=O)O, Annotation [C5H5NO4+H]+, Rule of HR True" +145.024387 10.0 "Theoretical m/z 145.024387, Mass diff 0.024 (168.19 ppm), SMILES O=CNC(=O)NCC(=O)O, Annotation [C4H6N2O4-H]+, Rule of HR True" +156.016557 22.0 "Theoretical m/z 156.016557, Mass diff 0.017 (106.13 ppm), SMILES O=C(O)C1=CC(=O)NC(=O)N1, Annotation [C5H4N2O4]+, Rule of HR False" +158.036779 29.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 15.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +167.034434 25.0 "Theoretical m/z 167.034434, Mass diff 0.034 (0 ppm), Formula C8H7O4" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 14.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +174.031694 127.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +181.050084 14.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +195.044604 17.0 "Theoretical m/z 195.044604, Mass diff 0.044 (0 ppm), Formula C13H7O2" +211.039519 10.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +214.062994 30.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +225.055169 11.0 "Theoretical m/z 225.055169, Mass diff 0.055 (0 ppm), Formula C14H9O3" +226.062994 11.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +239.034434 49.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +253.143984 121.0 "Theoretical m/z 253.143984, Mass diff 0.143 (0 ppm), Formula C14H21O4" +254.009357 1000.0 "Theoretical m/z 254.009357, Mass diff 0.009 (0 ppm), Formula C12H8NO2Si2" +257.001858 20.0 "Theoretical m/z 257.001858, Mass diff 0.001 (0 ppm), Formula C11H5N2O4Si" +269.001858 102.0 "Theoretical m/z 269.001858, Mass diff 0.001 (0 ppm), Formula C12H5N2O4Si" +282.004271 23.0 "Theoretical m/z 282.004271, Mass diff 0.004 (0 ppm), Formula C13H8NO3Si2" +326.996513 15.0 "Theoretical m/z 326.996513, Mass diff -0.004 (0 ppm), Formula C14H11O4Si3" +329.012163 24.0 "Theoretical m/z 329.012163, Mass diff 0.012 (0 ppm), Formula C14H13O4Si3" +356.116963 15.0 "Theoretical m/z 356.116963, Mass diff 0.116 (0 ppm), Formula C14H26NO4Si3" +357.018311 396.0 "Theoretical m/z 357.018311, Mass diff 0.018 (0 ppm), Formula C14H13N2O4Si3" +371.127862 26.0 "Theoretical m/z 371.127862, Mass diff 0.127 (0 ppm), Formula C14H27N2O4Si3" +372.135687 33.0 "Theoretical m/z 372.135687, Mass diff 0.135 (0 ppm), Formula C14H28N2O4Si3" + +NAME: M000336_A176008-101-xxx_NA_1742,65_TRUE_VAR5_ALK_Calystegine A3 (1MEOX) (3TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1742.65 +PRECURSORMZ: 404.775451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H40N2O3Si3 +INCHIKEY: XOCBOVUINUHZJA-HDLDFLEYSA-N +INCHI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1 +SMILES: C1C[C@]2([C@H]([C@@H](CC1N2)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 110 +70.065128 49.0 "Theoretical m/z 70.065128, Mass diff 0.065 (930.4 ppm), SMILES N1CCCC1, Annotation [C4H9N-H]+, Rule of HR True" +72.080778 147.0 "Theoretical m/z 72.080778, Mass diff 0.081 (1121.92 ppm), SMILES N1CCCC1, Annotation [C4H9N+H]+, Rule of HR True" +76.075689 41.0 "Theoretical m/z 76.075689, Mass diff 0.076 (995.91 ppm), SMILES OCNCC, Annotation [C3H9NO+H]+, Rule of HR True" +79.041651 13.0 "Theoretical m/z 79.041651, Mass diff 0.042 (527.22 ppm), SMILES N1CCCC1C, Annotation [C5H11N-6H]+, Rule of HR False" +80.049476 78.0 "Theoretical m/z 80.049476, Mass diff 0.049 (618.45 ppm), SMILES N1CCCC1C, Annotation [C5H11N-5H]+, Rule of HR True" +82.065126 48.0 "Theoretical m/z 82.065126, Mass diff 0.065 (794.22 ppm), SMILES N1CCCC1C, Annotation [C5H11N-3H]+, Rule of HR True" +84.044389 95.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES OC1NCCC1, Annotation [C4H9NO-3H]+, Rule of HR True" +87.067864 28.0 "Theoretical m/z 87.067864, Mass diff 0.068 (780.05 ppm), SMILES OC1NCCC1, Annotation [C4H9NO]+, Rule of HR False" +89.047133 260.0 "Theoretical m/z 89.047133, Mass diff 0.047 (529.58 ppm), SMILES OCC(O)NC, Annotation [C3H9NO2-2H]+, Rule of HR False" +92.070608 16.0 "Theoretical m/z 92.070608, Mass diff 0.071 (767.48 ppm), SMILES OCC(O)NC, Annotation [C3H9NO2+H]+, Rule of HR True" +93.020912 93.0 "Theoretical m/z 93.020912, Mass diff 0.021 (224.86 ppm), SMILES OC1NCCCC1, Annotation [C5H11NO-8H]+, Rule of HR False" +95.036562 137.0 "Theoretical m/z 95.036562, Mass diff 0.037 (384.86 ppm), SMILES OC1(NCCC1)(C), Annotation [C5H11NO-6H]+, Rule of HR False" +98.060037 58.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES OC1NC(C)CC1, Annotation [C5H11NO-3H]+, Rule of HR True" +99.067862 70.0 "Theoretical m/z 99.067862, Mass diff 0.068 (685.47 ppm), SMILES OC1NC(C)CC1, Annotation [C5H11NO-2H]+, Rule of HR False" +100.075687 278.0 "Theoretical m/z 100.075687, Mass diff 0.076 (756.87 ppm), SMILES OC1NC(C)CC1, Annotation [C5H11NO-H]+, Rule of HR True" +103.062781 87.0 "Theoretical m/z 103.062781, Mass diff 0.063 (609.52 ppm), SMILES OCC(O)NCC, Annotation [C4H11NO2-2H]+, Rule of HR False" +105.057299 42.0 "Theoretical m/z 105.057299, Mass diff 0.057 (545.7 ppm), SMILES N1C2CCCC1CC2, Annotation [C7H13N-6H]+, Rule of HR False" +108.080774 11.0 "Theoretical m/z 108.080774, Mass diff 0.081 (747.9 ppm), SMILES N1C2CCCC1CC2, Annotation [C7H13N-3H]+, Rule of HR True" +110.060042 42.0 "Theoretical m/z 110.060042, Mass diff 0.06 (545.84 ppm), SMILES OC1NC(CC)CC1, Annotation [C6H13NO-5H]+, Rule of HR True" +112.039306 55.0 "Theoretical m/z 112.039306, Mass diff 0.039 (350.94 ppm), SMILES OC1NCCCC1(O), Annotation [C5H11NO2-5H]+, Rule of HR True" +113.047131 83.0 "Theoretical m/z 113.047131, Mass diff 0.047 (417.09 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2-4H]+, Rule of HR False" +114.054956 96.0 "Theoretical m/z 114.054956, Mass diff 0.055 (482.07 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2-3H]+, Rule of HR True" +115.062781 123.0 "Theoretical m/z 115.062781, Mass diff 0.063 (545.92 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2-2H]+, Rule of HR False" +118.086256 24.0 "Theoretical m/z 118.086256, Mass diff 0.086 (730.98 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2+H]+, Rule of HR True" +119.057692 27.0 "Theoretical m/z 119.057692, Mass diff 0.058 (484.81 ppm), SMILES OCC(O)C(O)NC, Annotation [C4H11NO3-2H]+, Rule of HR False" +121.073342 34.0 "Theoretical m/z 121.073342, Mass diff 0.073 (606.13 ppm), SMILES OCC(O)C(O)NC, Annotation [C4H11NO3]+, Rule of HR False" +124.075693 14.0 "Theoretical m/z 124.075693, Mass diff 0.076 (610.42 ppm), SMILES OC12(NC(CCC1)CC2), Annotation [C7H13NO-3H]+, Rule of HR True" +125.083518 56.0 "Theoretical m/z 125.083518, Mass diff 0.084 (668.14 ppm), SMILES OC12(NC(CCC1)CC2), Annotation [C7H13NO-2H]+, Rule of HR False" +126.091343 83.0 "Theoretical m/z 126.091343, Mass diff 0.091 (724.94 ppm), SMILES OC12(NC(CCC1)CC2), Annotation [C7H13NO-H]+, Rule of HR True" +128.070611 217.0 "Theoretical m/z 128.070611, Mass diff 0.071 (551.65 ppm), SMILES OCCC1NC(O)CC1, Annotation [C6H13NO2-3H]+, Rule of HR True" +131.0577 86.0 "Theoretical m/z 131.0577, Mass diff 0.058 (440.46 ppm), SMILES OC1NCCC(O)C1(O), Annotation [C5H11NO3-2H]+, Rule of HR False" +133.07335 174.0 "Theoretical m/z 133.07335, Mass diff 0.073 (551.5 ppm), SMILES OC1NCCC(O)C1(O), Annotation [C5H11NO3]+, Rule of HR False" +138.031694 20.0 "Theoretical m/z 138.031694, Mass diff 0.031 (0 ppm), Formula C7H6O3" +139.039519 47.0 "Theoretical m/z 139.039519, Mass diff 0.039 (0 ppm), Formula C7H7O3" +140.047344 68.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +142.086261 86.0 "Theoretical m/z 142.086261, Mass diff 0.086 (607.47 ppm), SMILES OC2CCC1NC2(O)(CC1), Annotation [C7H13NO2-H]+, Rule of HR True" +144.101911 52.0 "Theoretical m/z 144.101911, Mass diff 0.102 (707.72 ppm), SMILES OC2CCC1NC2(O)(CC1), Annotation [C7H13NO2+H]+, Rule of HR True" +146.081165 29.0 "Theoretical m/z 146.081165, Mass diff 0.081 (555.92 ppm), SMILES OC1NC(C)CC(O)C1(O), Annotation [C6H13NO3-H]+, Rule of HR True" +150.031694 27.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +151.039519 55.0 "Theoretical m/z 151.039519, Mass diff 0.039 (0 ppm), Formula C8H7O3" +152.047344 57.0 "Theoretical m/z 152.047344, Mass diff 0.047 (0 ppm), Formula C8H8O3" +152.997654 96.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +155.070819 241.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +158.08117 67.0 "Theoretical m/z 158.08117, Mass diff 0.081 (513.74 ppm), SMILES NC(O)(C)C(O)C(O)CCC, Annotation [C7H15NO3-3H]+, Rule of HR True" +161.104646 12.0 "Theoretical m/z 161.104646, Mass diff 0.105 (649.97 ppm), SMILES NC(O)(C)C(O)C(O)CCC, Annotation [C7H15NO3]+, Rule of HR False" +162.112471 20.0 "Theoretical m/z 162.112471, Mass diff 0.112 (694.26 ppm), SMILES NC(O)(C)C(O)C(O)CCC, Annotation [C7H15NO3+H]+, Rule of HR True" +163.039519 45.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.055169 27.0 "Theoretical m/z 165.055169, Mass diff 0.055 (0 ppm), Formula C9H9O3" +166.062994 29.0 "Theoretical m/z 166.062994, Mass diff 0.062 (0 ppm), Formula C9H10O3" +167.060923 398.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +170.060589 71.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +173.060255 15.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +178.062994 25.0 "Theoretical m/z 178.062994, Mass diff 0.062 (0 ppm), Formula C10H10O3" +180.066068 20.0 "Theoretical m/z 180.066068, Mass diff 0.066 (0 ppm), Formula C9H10NO3" +182.073165 17.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 51.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +185.084064 798.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +188.071154 35.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 28.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +193.06534 39.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +194.073165 90.0 "Theoretical m/z 194.073165, Mass diff 0.073 (0 ppm), Formula C14H10O" +197.060255 17.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +200.001933 14.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +203.070819 19.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +204.066068 44.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +210.06808 20.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +211.039519 32.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +214.062994 25.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 33.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 1000.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +219.089543 22.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +223.039519 12.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +224.047344 18.0 "Theoretical m/z 224.047344, Mass diff 0.047 (0 ppm), Formula C14H8O3" +226.062994 16.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +228.078644 20.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +229.134088 38.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +232.133754 11.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +239.070819 11.0 "Theoretical m/z 239.070819, Mass diff 0.07 (0 ppm), Formula C15H11O3" +240.078644 12.0 "Theoretical m/z 240.078644, Mass diff 0.078 (0 ppm), Formula C15H12O3" +241.086469 20.0 "Theoretical m/z 241.086469, Mass diff 0.086 (0 ppm), Formula C15H13O3" +242.094294 30.0 "Theoretical m/z 242.094294, Mass diff 0.094 (0 ppm), Formula C15H14O3" +244.133754 21.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +256.999126 175.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +260.001933 79.0 "Theoretical m/z 260.001933, Mass diff 0.001 (0 ppm), Formula C10H10NO2Si3" +267.149738 11.0 "Theoretical m/z 267.149738, Mass diff 0.149 (0 ppm), Formula C17H19N2O" +268.003468 23.0 "Theoretical m/z 268.003468, Mass diff 0.003 (0 ppm), Formula C17H2NO3" +272.165054 18.0 "Theoretical m/z 272.165054, Mass diff 0.165 (0 ppm), Formula C17H22NO2" +274.180704 12.0 "Theoretical m/z 274.180704, Mass diff 0.18 (0 ppm), Formula C17H24NO2" +276.996119 12.0 "Theoretical m/z 276.996119, Mass diff -0.004 (0 ppm), Formula C14H9OSi3" +282.99952 46.0 "Theoretical m/z 282.99952, Mass diff -0.001 (0 ppm), Formula C12H7N2O3Si2" +285.996454 14.0 "Theoretical m/z 285.996454, Mass diff -0.004 (0 ppm), Formula C15H8NSi3" +287.996848 72.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +292.007019 24.0 "Theoretical m/z 292.007019, Mass diff 0.006 (0 ppm), Formula C14H10NOSi3" +299.001599 22.0 "Theoretical m/z 299.001599, Mass diff 0.001 (0 ppm), Formula C13H11O3Si3" +303.004606 15.0 "Theoretical m/z 303.004606, Mass diff 0.004 (0 ppm), Formula C15H7N2O2Si2" +306.99952 21.0 "Theoretical m/z 306.99952, Mass diff -0.001 (0 ppm), Formula C14H7N2O3Si2" +308.997182 10.0 "Theoretical m/z 308.997182, Mass diff -0.003 (0 ppm), Formula C13H9N2O2Si3" +312.996119 12.0 "Theoretical m/z 312.996119, Mass diff -0.004 (0 ppm), Formula C17H9OSi3" +315.004606 11.0 "Theoretical m/z 315.004606, Mass diff 0.004 (0 ppm), Formula C16H7N2O2Si2" +317.002267 15.0 "Theoretical m/z 317.002267, Mass diff 0.002 (0 ppm), Formula C15H9N2OSi3" +318.004271 17.0 "Theoretical m/z 318.004271, Mass diff 0.004 (0 ppm), Formula C16H8NO3Si2" +330.99952 15.0 "Theoretical m/z 330.99952, Mass diff -0.001 (0 ppm), Formula C16H7N2O3Si2" +335.001599 19.0 "Theoretical m/z 335.001599, Mass diff 0.001 (0 ppm), Formula C16H11O3Si3" +344.001933 13.0 "Theoretical m/z 344.001933, Mass diff 0.001 (0 ppm), Formula C17H10NO2Si3" +347.001599 10.0 "Theoretical m/z 347.001599, Mass diff 0.001 (0 ppm), Formula C17H11O3Si3" +372.992097 24.0 "Theoretical m/z 372.992097, Mass diff -0.008 (0 ppm), Formula C17H9N2O3Si3" +375.007747 11.0 "Theoretical m/z 375.007747, Mass diff 0.007 (0 ppm), Formula C17H11N2O3Si3" +377.023397 12.0 "Theoretical m/z 377.023397, Mass diff 0.023 (0 ppm), Formula C17H13N2O3Si3" +403.226848 16.0 "Theoretical m/z 403.226848, Mass diff 0.226 (0 ppm), Formula C17H39N2O3Si3" +404.234673 61.0 "Theoretical m/z 404.234673, Mass diff 0.234 (0 ppm), Formula C17H40N2O3Si3" + +NAME: M000336_A176009-101-xxx_NA_1752,96_PRED_VAR5_ALK_Calystegine A3 (1MEOX) (3TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1752.96 +PRECURSORMZ: 404.775451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H40N2O3Si3 +INCHIKEY: XOCBOVUINUHZJA-HDLDFLEYSA-N +INCHI: InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6+,7-/m1/s1 +SMILES: C1C[C@]2([C@H]([C@@H](CC1N2)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 28 +89.047133 158.0 "Theoretical m/z 89.047133, Mass diff 0.047 (529.58 ppm), SMILES OCC(O)NC, Annotation [C3H9NO2-2H]+, Rule of HR False" +95.036562 93.0 "Theoretical m/z 95.036562, Mass diff 0.037 (384.86 ppm), SMILES OC1(NCCC1)(C), Annotation [C5H11NO-6H]+, Rule of HR False" +100.075687 143.0 "Theoretical m/z 100.075687, Mass diff 0.076 (756.87 ppm), SMILES OC1NC(C)CC1, Annotation [C5H11NO-H]+, Rule of HR True" +102.091337 65.0 "Theoretical m/z 102.091337, Mass diff 0.091 (895.46 ppm), SMILES OC1NC(C)CC1, Annotation [C5H11NO+H]+, Rule of HR True" +103.062781 92.0 "Theoretical m/z 103.062781, Mass diff 0.063 (609.52 ppm), SMILES OCC(O)NCC, Annotation [C4H11NO2-2H]+, Rule of HR False" +114.054956 68.0 "Theoretical m/z 114.054956, Mass diff 0.055 (482.07 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2-3H]+, Rule of HR True" +115.062781 89.0 "Theoretical m/z 115.062781, Mass diff 0.063 (545.92 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2-2H]+, Rule of HR False" +117.078431 72.0 "Theoretical m/z 117.078431, Mass diff 0.078 (670.35 ppm), SMILES OCC1(O)(NCCC1), Annotation [C5H11NO2]+, Rule of HR False" +128.070611 106.0 "Theoretical m/z 128.070611, Mass diff 0.071 (551.65 ppm), SMILES OCCC1NC(O)CC1, Annotation [C6H13NO2-3H]+, Rule of HR True" +131.0577 50.0 "Theoretical m/z 131.0577, Mass diff 0.058 (440.46 ppm), SMILES OC1NCCC(O)C1(O), Annotation [C5H11NO3-2H]+, Rule of HR False" +133.07335 170.0 "Theoretical m/z 133.07335, Mass diff 0.073 (551.5 ppm), SMILES OC1NCCC(O)C1(O), Annotation [C5H11NO3]+, Rule of HR False" +142.086261 113.0 "Theoretical m/z 142.086261, Mass diff 0.086 (607.47 ppm), SMILES OC2CCC1NC2(O)(CC1), Annotation [C7H13NO2-H]+, Rule of HR True" +155.070819 244.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +158.08117 41.0 "Theoretical m/z 158.08117, Mass diff 0.081 (513.74 ppm), SMILES NC(O)(C)C(O)C(O)CCC, Annotation [C7H15NO3-3H]+, Rule of HR True" +167.060923 336.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +185.084064 999.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +194.073165 68.0 "Theoretical m/z 194.073165, Mass diff 0.073 (0 ppm), Formula C14H10O" +205.06534 39.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +211.039519 102.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +215.996848 1000.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +229.134088 204.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +232.133754 42.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +256.999126 203.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +282.99952 45.0 "Theoretical m/z 282.99952, Mass diff -0.001 (0 ppm), Formula C12H7N2O3Si2" +285.000796 61.0 "Theoretical m/z 285.000796, Mass diff 0 (0 ppm), Formula C17H5O3Si" +287.996848 68.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +375.007747 58.0 "Theoretical m/z 375.007747, Mass diff 0.007 (0 ppm), Formula C17H11N2O3Si3" +404.234673 76.0 "Theoretical m/z 404.234673, Mass diff 0.234 (0 ppm), Formula C17H40N2O3Si3" + +NAME: M000600_A176014-101-xxx_NA_1747,84_TRUE_VAR5_ALK_Aconitic acid, trans- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1747.84 +PRECURSORMZ: 390.656451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H30O6Si3 +INCHIKEY: GTZCVFVGUGFEME-HNQUOIGGSA-N +INCHI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ +SMILES: C(/C(=C\C(=O)O)/C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +85.028408 85.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=C(O)CC=C, Annotation [C4H6O2-H]+, Rule of HR True" +87.044058 55.0 "Theoretical m/z 87.044058, Mass diff 0.044 (506.41 ppm), SMILES O=C(O)CC=C, Annotation [C4H6O2+H]+, Rule of HR True" +89.023869 50.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +92.997108 141.0 "Theoretical m/z 92.997108, Mass diff 0.003 (31.1 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-5H]+, Rule of HR True" +95.012758 203.0 "Theoretical m/z 95.012758, Mass diff 0.013 (134.29 ppm), SMILES O=CC=C(C=O)C, Annotation [C5H6O2-3H]+, Rule of HR True" +96.992021 453.0 "Theoretical m/z 96.992021, Mass diff 0.008 (82.26 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-3H]+, Rule of HR True" +100.015496 16.0 "Theoretical m/z 100.015496, Mass diff 0.016 (154.96 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3]+, Rule of HR False" +101.023321 52.0 "Theoretical m/z 101.023321, Mass diff 0.023 (230.9 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3+H]+, Rule of HR True" +103.038969 109.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +105.03404 44.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.028954 25.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.007669 79.0 "Theoretical m/z 111.007669, Mass diff 0.008 (69.09 ppm), SMILES O=CC(=C)CC(=O)O, Annotation [C5H6O3-3H]+, Rule of HR True" +113.023319 76.0 "Theoretical m/z 113.023319, Mass diff 0.023 (206.36 ppm), SMILES O=CC(=C)CC(=O)O, Annotation [C5H6O3-H]+, Rule of HR True" +115.00259 108.0 "Theoretical m/z 115.00259, Mass diff 0.003 (22.52 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4-H]+, Rule of HR True" +117.01824 163.0 "Theoretical m/z 117.01824, Mass diff 0.018 (155.9 ppm), SMILES O=C(O)C=CC(=O)O, Annotation [C4H4O4+H]+, Rule of HR True" +119.033888 75.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4+H]+, Rule of HR True" +123.008219 20.0 "Theoretical m/z 123.008219, Mass diff 0.008 (0 ppm), Formula C6H3O3" +125.023869 18.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +127.039519 25.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.018238 21.0 "Theoretical m/z 129.018238, Mass diff 0.018 (141.38 ppm), SMILES O=C(O)C(=C)CC(=O)O, Annotation [C5H6O4-H]+, Rule of HR True" +131.033888 250.0 "Theoretical m/z 131.033888, Mass diff 0.034 (258.69 ppm), SMILES O=C(O)C(=C)CC(=O)O, Annotation [C5H6O4+H]+, Rule of HR True" +133.013698 817.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +136.016044 15.0 "Theoretical m/z 136.016044, Mass diff 0.015 (0 ppm), Formula C7H4O3" +137.994763 11.0 "Theoretical m/z 137.994763, Mass diff 0.005 (37.95 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4-4H]+, Rule of HR False" +139.002588 116.0 "Theoretical m/z 139.002588, Mass diff 0.003 (18.62 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4-3H]+, Rule of HR True" +141.018238 180.0 "Theoretical m/z 141.018238, Mass diff 0.018 (129.35 ppm), SMILES O=CC=C(C=O)CC(=O)O, Annotation [C6H6O4-H]+, Rule of HR True" +145.028954 11.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 119.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 14.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +155.034434 61.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.013157 150.0 "Theoretical m/z 157.013157, Mass diff 0.013 (83.8 ppm), SMILES O=CC=C(C(=O)O)CC(=O)O, Annotation [C6H6O5-H]+, Rule of HR True" +163.039519 13.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 101.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 43.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 17.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +177.018784 23.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +182.073165 27.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +183.029348 55.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +184.109944 99.0 "Theoretical m/z 184.109944, Mass diff 0.109 (0 ppm), Formula C10H16O3" +191.034434 20.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 10.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +201.039913 13.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +207.065734 38.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +211.024263 299.0 "Theoretical m/z 211.024263, Mass diff 0.024 (0 ppm), Formula C9H7O6" +213.039913 160.0 "Theoretical m/z 213.039913, Mass diff 0.039 (0 ppm), Formula C9H9O6" +215.070819 365.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +221.081384 106.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 50.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 1000.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 13.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +243.029348 17.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 27.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +256.037173 18.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +257.044998 44.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.060648 33.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +272.068473 35.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +273.039913 44.0 "Theoretical m/z 273.039913, Mass diff 0.039 (0 ppm), Formula C14H9O6" +285.039913 155.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +287.055563 56.0 "Theoretical m/z 287.055563, Mass diff 0.055 (0 ppm), Formula C15H11O6" +299.933512 51.0 "Theoretical m/z 299.933512, Mass diff -0.067 (0 ppm), Formula C15O4Si2" +302.996513 78.0 "Theoretical m/z 302.996513, Mass diff -0.004 (0 ppm), Formula C12H11O4Si3" +375.017643 224.0 "Theoretical m/z 375.017643, Mass diff 0.017 (0 ppm), Formula C15H15O6Si3" + +NAME: M000985_A176017-101-xxx_NA_1766,46_TRUE_VAR5_ALK_Octopamine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1766.46 +PRECURSORMZ: 369.729451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H35NO2Si3 +INCHIKEY: QHGUCRYDKWKLMG-UHFFFAOYSA-N +INCHI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 +SMILES: C1=CC(=CC=C1C(CN)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +72.044939 29.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.030753 21.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 32.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.0151 21.0 "Theoretical m/z 86.0151, Mass diff 0.015 (175.59 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-6H]+, Rule of HR False" +89.038575 13.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.054226 30.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +95.049139 10.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +100.030748 10.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +102.046398 1000.0 "Theoretical m/z 102.046398, Mass diff 0.046 (454.89 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +105.033494 14.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +115.042199 12.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 12.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.057301 14.0 "Theoretical m/z 117.057301, Mass diff 0.057 (489.75 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-4H]+, Rule of HR False" +119.049142 11.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +130.029289 11.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 18.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 27.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.067862 19.0 "Theoretical m/z 135.067862, Mass diff 0.068 (502.68 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" +146.024203 26.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +151.063329 19.0 "Theoretical m/z 151.063329, Mass diff 0.063 (0 ppm), Formula C8H9NO2" +161.060255 10.0 "Theoretical m/z 161.060255, Mass diff 0.06 (0 ppm), Formula C10H9O2" +163.063329 19.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +177.070425 17.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +179.086075 26.0 "Theoretical m/z 179.086075, Mass diff 0.086 (0 ppm), Formula C14H11" +192.102454 10.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +193.06534 50.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +237.001205 10.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +251.107205 14.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +267.008628 371.0 "Theoretical m/z 267.008628, Mass diff 0.008 (0 ppm), Formula C17H7Si2" +354.080183 11.0 "Theoretical m/z 354.080183, Mass diff 0.08 (0 ppm), Formula C17H20NO2Si3" + +NAME: M000669_A177011-101-xxx_NA_1750,37_TRUE_VAR5_ALK_Glutamic acid, N-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1750.37 +PRECURSORMZ: 405.715451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H35NO5Si3 +INCHIKEY: RFMMMVDNIPUKGG-RXMQYKEDSA-N +INCHI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1 +SMILES: CC(=O)N[C@H](CCC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 61 +70.028741 18.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +71.012758 33.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +76.039305 34.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +80.050024 23.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.028739 69.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CCCCN, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 178.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +87.044056 51.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.013304 17.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.052212 11.0 "Theoretical m/z 97.052212, Mass diff 0.052 (538.27 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-4H]+, Rule of HR False" +98.060037 25.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +100.039308 63.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +101.047133 78.0 "Theoretical m/z 101.047133, Mass diff 0.047 (466.66 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-2H]+, Rule of HR False" +103.062783 26.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2]+, Rule of HR False" +108.021129 18.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +111.031483 12.0 "Theoretical m/z 111.031483, Mass diff 0.031 (283.63 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-4H]+, Rule of HR False" +112.039308 21.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +114.018571 34.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.034221 245.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 11.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.054956 33.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CC(NC(=O)C)CC, Annotation [C6H11NO2-3H]+, Rule of HR True" +128.034219 70.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CCCC(N)C(=O)O, Annotation [C5H9NO3-3H]+, Rule of HR True" +129.042044 141.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +131.033893 47.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4-H]+, Rule of HR True" +133.049543 103.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4+H]+, Rule of HR True" +140.010959 43.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +142.026609 77.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +150.031694 13.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +153.04205 13.0 "Theoretical m/z 153.04205, Mass diff 0.042 (274.83 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-4H]+, Rule of HR False" +154.049875 22.0 "Theoretical m/z 154.049875, Mass diff 0.05 (323.86 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-3H]+, Rule of HR True" +156.029138 1000.0 "Theoretical m/z 156.029138, Mass diff 0.029 (186.78 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-3H]+, Rule of HR True" +159.052613 20.0 "Theoretical m/z 159.052613, Mass diff 0.053 (330.9 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4]+, Rule of HR False" +163.039519 14.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +170.021523 70.0 "Theoretical m/z 170.021523, Mass diff 0.021 (0 ppm), Formula C7H6O5" +174.039707 10.0 "Theoretical m/z 174.039707, Mass diff 0.04 (228.2 ppm), SMILES O=CNC(C(=O)O)CCC(=O)O, Annotation [C6H9NO5-H]+, Rule of HR True" +182.073165 22.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 259.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +189.063172 12.0 "Theoretical m/z 189.063172, Mass diff 0.063 (334.24 ppm), SMILES O=C(O)CCC(NC(=O)C)C(=O)O, Annotation [C7H11NO5]+, Rule of HR False" +191.034434 19.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.044998 23.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +198.06808 241.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 123.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +214.062994 12.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.996848 19.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 34.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +228.042259 14.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +230.057909 68.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +244.037173 485.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +247.060648 12.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +258.052823 10.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +261.112684 46.0 "Theoretical m/z 261.112684, Mass diff 0.112 (0 ppm), Formula C15H17O4" +272.068473 11.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +274.084124 245.0 "Theoretical m/z 274.084124, Mass diff 0.084 (0 ppm), Formula C15H14O5" +287.091949 47.0 "Theoretical m/z 287.091949, Mass diff 0.091 (0 ppm), Formula C16H15O5" +288.099774 219.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +299.996848 22.0 "Theoretical m/z 299.996848, Mass diff -0.004 (0 ppm), Formula C12H10NO3Si3" +314.996513 54.0 "Theoretical m/z 314.996513, Mass diff -0.004 (0 ppm), Formula C13H11O4Si3" +347.996848 53.0 "Theoretical m/z 347.996848, Mass diff -0.004 (0 ppm), Formula C16H10NO3Si3" +361.976112 29.0 "Theoretical m/z 361.976112, Mass diff -0.024 (0 ppm), Formula C16H8NO4Si3" +390.064927 63.0 "Theoretical m/z 390.064927, Mass diff 0.064 (0 ppm), Formula C16H20NO5Si3" +405.182303 13.0 "Theoretical m/z 405.182303, Mass diff 0.182 (0 ppm), Formula C16H35NO5Si3" + +NAME: M000669_A177012-101-xxx_NA_1780,92_TRUE_VAR5_ALK_Glutamic acid, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1780.92 +PRECURSORMZ: 333.532451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H27NO5Si2 +INCHIKEY: RFMMMVDNIPUKGG-RXMQYKEDSA-N +INCHI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1 +SMILES: CC(=O)N[C@H](CCC(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 44 +70.028741 10.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 70.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 53.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +82.028739 22.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CCCCN, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 1000.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +87.044056 16.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-H]+, Rule of HR True" +88.039302 16.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-H]+, Rule of HR True" +89.059706 19.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +95.013304 10.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +98.060037 67.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +101.047133 30.0 "Theoretical m/z 101.047133, Mass diff 0.047 (466.66 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-2H]+, Rule of HR False" +103.062783 97.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2]+, Rule of HR False" +111.031483 33.0 "Theoretical m/z 111.031483, Mass diff 0.031 (283.63 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-4H]+, Rule of HR False" +114.018571 14.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +115.038974 17.0 "Theoretical m/z 115.038974, Mass diff 0.039 (338.91 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-H]+, Rule of HR True" +116.034221 187.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +126.054956 308.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CC(NC(=O)C)CC, Annotation [C6H11NO2-3H]+, Rule of HR True" +129.042044 67.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +131.033893 66.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4-H]+, Rule of HR True" +133.049543 44.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)CCCC(=O)O, Annotation [C5H8O4+H]+, Rule of HR True" +140.010959 26.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +142.026609 49.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.065525 26.0 "Theoretical m/z 144.065525, Mass diff 0.066 (455.03 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-H]+, Rule of HR True" +145.036963 28.0 "Theoretical m/z 145.036963, Mass diff 0.037 (254.92 ppm), SMILES O=C(O)CCC(N)C(=O)O, Annotation [C5H9NO4-2H]+, Rule of HR False" +146.044788 42.0 "Theoretical m/z 146.044788, Mass diff 0.045 (306.77 ppm), SMILES O=C(O)CCC(N)C(=O)O, Annotation [C5H9NO4-H]+, Rule of HR True" +153.04205 45.0 "Theoretical m/z 153.04205, Mass diff 0.042 (274.83 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-4H]+, Rule of HR False" +156.029138 521.0 "Theoretical m/z 156.029138, Mass diff 0.029 (186.78 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-3H]+, Rule of HR True" +158.044788 543.0 "Theoretical m/z 158.044788, Mass diff 0.045 (283.47 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-H]+, Rule of HR True" +170.021523 15.0 "Theoretical m/z 170.021523, Mass diff 0.021 (0 ppm), Formula C7H6O5" +172.060428 50.0 "Theoretical m/z 172.060428, Mass diff 0.06 (351.33 ppm), SMILES O=CCCC(NC(=O)C)C(=O)O, Annotation [C7H11NO4-H]+, Rule of HR True" +174.039707 198.0 "Theoretical m/z 174.039707, Mass diff 0.04 (228.2 ppm), SMILES O=CNC(C(=O)O)CCC(=O)O, Annotation [C6H9NO5-H]+, Rule of HR True" +184.076239 27.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 244.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.063172 34.0 "Theoretical m/z 189.063172, Mass diff 0.063 (334.24 ppm), SMILES O=C(O)CCC(NC(=O)C)C(=O)O, Annotation [C7H11NO5]+, Rule of HR False" +200.001524 57.0 "Theoretical m/z 200.001524, Mass diff 0.001 (0 ppm), Formula C6H6NO5Si" +202.026609 19.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +204.042259 47.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +215.993706 507.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +228.042259 146.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +230.057909 45.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +243.029348 27.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +276.014836 71.0 "Theoretical m/z 276.014836, Mass diff 0.014 (0 ppm), Formula C11H10NO4Si2" +289.9941 28.0 "Theoretical m/z 289.9941, Mass diff -0.006 (0 ppm), Formula C11H8NO5Si2" +318.025401 146.0 "Theoretical m/z 318.025401, Mass diff 0.025 (0 ppm), Formula C13H12NO5Si2" + +NAME: M000987_A177013-101-xxx_NA_1777,54_TRUE_VAR5_ALK_Methionine sulfoxide (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1777.54 +PRECURSORMZ: 381.762451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H35NO3SSi3 +INCHIKEY: QEFRNWWLZKMPFJ-UHFFFAOYSA-N +INCHI: InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +SMILES: CS(=O)CCC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.00493 16.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 41.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 17.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +84.020578 11.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +85.052217 13.0 "Theoretical m/z 85.052217, Mass diff 0.052 (614.32 ppm), SMILES O=CC([N+])CC, Annotation [C4H10NO-3H]+, Rule of HR True" +86.036228 17.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.25 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-H]+, Rule of HR True" +88.039302 21.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-H]+, Rule of HR True" +90.054953 14.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2+H]+, Rule of HR True" +91.021213 22.0 "Theoretical m/z 91.021213, Mass diff 0.021 (233.11 ppm), SMILES O=S(C)CC, Annotation [C3H8OS-H]+, Rule of HR True" +98.060589 15.0 "Theoretical m/z 98.060589, Mass diff 0.06 (0 ppm), Formula C5H8NO" +100.022095 150.0 "Theoretical m/z 100.022095, Mass diff 0.022 (0 ppm), Formula C4H6NS" +102.054958 57.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2-H]+, Rule of HR True" +103.021211 148.0 "Theoretical m/z 103.021211, Mass diff 0.021 (205.93 ppm), SMILES O=S(C)CCC, Annotation [C4H10OS-3H]+, Rule of HR True" +112.016044 17.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +114.037745 51.0 "Theoretical m/z 114.037745, Mass diff 0.037 (0 ppm), Formula C5H8NS" +117.03404 15.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 23.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.034768 1000.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +131.016122 26.0 "Theoretical m/z 131.016122, Mass diff 0.016 (123.07 ppm), SMILES O=CCCCS(=O)C, Annotation [C5H10O2S-3H]+, Rule of HR True" +133.019204 37.0 "Theoretical m/z 133.019204, Mass diff 0.019 (144.39 ppm), SMILES O=CC([N+])CCS=O, Annotation [C4H10NO2S-3H]+, Rule of HR True" +146.024203 13.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +160.043225 26.0 "Theoretical m/z 160.043225, Mass diff 0.043 (0 ppm), Formula C6H10NO2S" +172.076239 18.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 177.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 22.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +202.062994 29.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +218.118104 59.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +248.001933 18.0 "Theoretical m/z 248.001933, Mass diff 0.001 (0 ppm), Formula C9H10NO2Si3" +264.000219 73.0 "Theoretical m/z 264.000219, Mass diff 0 (0 ppm), Formula C6H14NO3SSi3" +277.99474 14.0 "Theoretical m/z 277.99474, Mass diff -0.006 (0 ppm), Formula C10H12NOSSi3" + +NAME: M000988_A177017-101-xxx_NA_1770,16_TRUE_VAR5_ALK_Benzoic acid, 2,5-dihydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1770.16 +PRECURSORMZ: 370.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H30O4Si3 +INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) +SMILES: C1=CC(=C(C=C1O)C(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 82 +70.005479 26.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 31.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 68.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 45.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 140.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 72.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.03404 22.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 143.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.023475 25.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.023869 62.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.017839 138.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 71.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 54.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 31.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 21.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.002189 12.0 "Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-5H]+, Rule of HR True" +102.010014 13.0 "Theoretical m/z 102.010014, Mass diff 0.01 (98.17 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-4H]+, Rule of HR False" +103.017839 119.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-3H]+, Rule of HR True" +105.033489 243.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-H]+, Rule of HR True" +108.020583 12.0 "Theoretical m/z 108.020583, Mass diff 0.021 (190.58 ppm), SMILES OC=1C=CC(O)=CC=1, Annotation [C6H6O2-2H]+, Rule of HR False" +109.028408 58.0 "Theoretical m/z 109.028408, Mass diff 0.028 (260.62 ppm), SMILES OC=1C=CC(O)=CC=1, Annotation [C6H6O2-H]+, Rule of HR True" +111.044058 25.0 "Theoretical m/z 111.044058, Mass diff 0.044 (396.92 ppm), SMILES OC=1C=CC(O)=CC=1, Annotation [C6H6O2+H]+, Rule of HR True" +113.060255 11.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 84.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 70.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.012758 122.0 "Theoretical m/z 119.012758, Mass diff 0.013 (107.21 ppm), SMILES O=CC=1C=CC=CC=1(O), Annotation [C7H6O2-3H]+, Rule of HR True" +121.028408 68.0 "Theoretical m/z 121.028408, Mass diff 0.028 (234.77 ppm), SMILES O=CC=1C=CC=CC=1(O), Annotation [C7H6O2-H]+, Rule of HR True" +123.044058 22.0 "Theoretical m/z 123.044058, Mass diff 0.044 (358.19 ppm), SMILES O=CC=1C=CC=CC=1(O), Annotation [C7H6O2+H]+, Rule of HR True" +126.031694 13.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +127.039519 15.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.03404 34.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 116.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 369.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 181.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +137.023319 69.0 "Theoretical m/z 137.023319, Mass diff 0.023 (170.21 ppm), SMILES O=CC=1C=C(O)C=CC=1(O), Annotation [C7H6O3-H]+, Rule of HR True" +141.018784 28.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 44.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 32.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 73.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +152.997654 16.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +155.033888 10.0 "Theoretical m/z 155.033888, Mass diff 0.034 (218.63 ppm), SMILES O=C(O)C=1C=C(O)C=CC=1(O), Annotation [C7H6O4+H]+, Rule of HR True" +157.050084 18.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 13.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +161.023869 44.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 115.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.018784 49.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +167.034434 33.0 "Theoretical m/z 167.034434, Mass diff 0.034 (0 ppm), Formula C8H7O4" +169.050084 10.0 "Theoretical m/z 169.050084, Mass diff 0.05 (0 ppm), Formula C8H9O4" +175.039519 10.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 42.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 73.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +181.050084 31.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +189.018784 15.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 63.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.050084 87.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +195.044604 69.0 "Theoretical m/z 195.044604, Mass diff 0.044 (0 ppm), Formula C13H7O2" +205.050084 13.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +207.065734 80.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 74.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +218.996513 10.0 "Theoretical m/z 218.996513, Mass diff -0.004 (0 ppm), Formula C5H11O4Si3" +221.081384 35.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 333.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +226.062994 16.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +235.003134 11.0 "Theoretical m/z 235.003134, Mass diff 0.003 (0 ppm), Formula C14H3O4" +237.055169 70.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +239.034434 30.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +247.169805 12.0 "Theoretical m/z 247.169805, Mass diff 0.169 (0 ppm), Formula C16H23O2" +249.000796 41.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +251.001599 37.0 "Theoretical m/z 251.001599, Mass diff 0.001 (0 ppm), Formula C9H11O3Si3" +253.050084 17.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +263.16472 32.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +265.050084 64.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +267.065734 229.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +278.996513 12.0 "Theoretical m/z 278.996513, Mass diff -0.004 (0 ppm), Formula C10H11O4Si3" +281.009022 112.0 "Theoretical m/z 281.009022, Mass diff 0.008 (0 ppm), Formula C14H9O3Si2" +297.003937 128.0 "Theoretical m/z 297.003937, Mass diff 0.003 (0 ppm), Formula C14H9O4Si2" +299.933512 11.0 "Theoretical m/z 299.933512, Mass diff -0.067 (0 ppm), Formula C15O4Si2" +313.017249 13.0 "Theoretical m/z 313.017249, Mass diff 0.017 (0 ppm), Formula C14H13O3Si3" +321.003937 16.0 "Theoretical m/z 321.003937, Mass diff 0.003 (0 ppm), Formula C16H9O4Si2" +337.017249 24.0 "Theoretical m/z 337.017249, Mass diff 0.017 (0 ppm), Formula C16H13O3Si3" +355.027814 1000.0 "Theoretical m/z 355.027814, Mass diff 0.027 (0 ppm), Formula C16H15O4Si3" +370.145189 27.0 "Theoretical m/z 370.145189, Mass diff 0.145 (0 ppm), Formula C16H30O4Si3" + +NAME: M000989_A177018-101-xxx_NA_1770,97_TRUE_VAR5_ALK_Homovanillic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1770.97 +PRECURSORMZ: 326.540451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H26O4Si2 +INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N +INCHI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) +SMILES: COC1=C(C=CC(=C1)CC(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 54 +70.005479 20.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 22.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 65.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 100.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 186.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +81.03404 10.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.07825 26.0 "Theoretical m/z 82.07825, Mass diff 0.078 (0 ppm), Formula C6H10" +83.013304 27.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 20.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 12.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +88.03075 13.0 "Theoretical m/z 88.03075, Mass diff 0.031 (349.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-4H]+, Rule of HR False" +89.038575 149.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 109.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-3H]+, Rule of HR True" +95.049139 27.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 14.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 25.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023869 10.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +102.010019 13.0 "Theoretical m/z 102.010019, Mass diff 0.01 (98.23 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-6H]+, Rule of HR False" +103.017844 59.0 "Theoretical m/z 103.017844, Mass diff 0.018 (173.25 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-5H]+, Rule of HR True" +104.025669 126.0 "Theoretical m/z 104.025669, Mass diff 0.026 (246.82 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-4H]+, Rule of HR False" +107.049144 36.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 11.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.017844 24.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES O=CCC1=CC=CC=C1, Annotation [C8H8O-5H]+, Rule of HR True" +117.033494 57.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES O=CCC1=CC=CC=C1, Annotation [C8H8O-3H]+, Rule of HR True" +119.049142 52.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 37.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +123.044056 13.0 "Theoretical m/z 123.044056, Mass diff 0.044 (358.18 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2-H]+, Rule of HR True" +131.012755 24.0 "Theoretical m/z 131.012755, Mass diff 0.013 (97.37 ppm), SMILES O=CCC=1C=CC=C(O)C=1, Annotation [C8H8O2-5H]+, Rule of HR True" +133.028406 72.0 "Theoretical m/z 133.028406, Mass diff 0.028 (213.58 ppm), SMILES O=CCC1=CC=C(O)C=C1, Annotation [C8H8O2-3H]+, Rule of HR True" +135.044056 159.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES O=CCC1=CC=C(O)C=C1, Annotation [C8H8O2-H]+, Rule of HR True" +141.018784 26.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +145.028954 12.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031149 62.0 "Theoretical m/z 150.031149, Mass diff 0.031 (207.66 ppm), SMILES O=C(O)CC1=CC=C(O)C=C1, Annotation [C8H8O3-2H]+, Rule of HR False" +161.023869 61.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +162.031694 129.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +163.039519 205.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +166.06244 10.0 "Theoretical m/z 166.06244, Mass diff 0.062 (376.14 ppm), SMILES O=CCC=1C=CC(O)=C(OC)C=1, Annotation [C9H10O3]+, Rule of HR False" +175.039519 10.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +176.010959 20.0 "Theoretical m/z 176.010959, Mass diff 0.01 (0 ppm), Formula C9H4O4" +177.018784 73.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +178.026609 148.0 "Theoretical m/z 178.026609, Mass diff 0.026 (0 ppm), Formula C9H6O4" +179.034434 1000.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +191.034434 13.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +191.984744 35.0 "Theoretical m/z 191.984744, Mass diff -0.016 (0 ppm), Formula C12O3" +193.050084 84.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +209.060255 938.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +221.081384 24.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 13.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +235.956585 15.0 "Theoretical m/z 235.956585, Mass diff -0.044 (0 ppm), Formula C12O4Si" +237.055169 123.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +251.948768 79.0 "Theoretical m/z 251.948768, Mass diff -0.052 (0 ppm), Formula C15OSi2" +266.993372 325.0 "Theoretical m/z 266.993372, Mass diff -0.007 (0 ppm), Formula C13H7O3Si2" +311.019587 253.0 "Theoretical m/z 311.019587, Mass diff 0.019 (0 ppm), Formula C15H11O4Si2" +326.136962 413.0 "Theoretical m/z 326.136962, Mass diff 0.136 (0 ppm), Formula C15H26O4Si2" + +NAME: M000866_A178004-101-xxx_NA_1766,24_TRUE_VAR5_ALK_Vanillic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1766.24 +PRECURSORMZ: 312.513451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H24O4Si2 +INCHIKEY: WKOLLVMJNQIZCI-UHFFFAOYSA-N +INCHI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) +SMILES: COC1=C(C=CC(=C1)C(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 58 +70.005479 30.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +77.038578 101.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 125.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +82.07825 10.0 "Theoretical m/z 82.07825, Mass diff 0.078 (0 ppm), Formula C6H10" +83.013304 127.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +89.002189 303.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +91.017839 146.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-3H]+, Rule of HR True" +94.041314 21.0 "Theoretical m/z 94.041314, Mass diff 0.041 (439.51 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O]+, Rule of HR False" +96.057515 13.0 "Theoretical m/z 96.057515, Mass diff 0.057 (0 ppm), Formula C6H8O" +97.028954 29.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +98.10955 124.0 "Theoretical m/z 98.10955, Mass diff 0.109 (0 ppm), Formula C7H14" +104.025669 73.0 "Theoretical m/z 104.025669, Mass diff 0.026 (246.82 ppm), SMILES O(C=1C=CC=CC=1)C, Annotation [C7H8O-4H]+, Rule of HR False" +105.033494 75.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES O(C=1C=CC=CC=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 106.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES O(C=1C=CC=CC=1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 63.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES O(C=1C=CC=CC=1)C, Annotation [C7H8O+H]+, Rule of HR True" +112.016044 41.0 "Theoretical m/z 112.016044, Mass diff 0.015 (0 ppm), Formula C5H4O3" +115.989283 17.0 "Theoretical m/z 115.989283, Mass diff 0.011 (92.39 ppm), SMILES O=CC=1C=CC=C(O)C=1, Annotation [C7H6O2-6H]+, Rule of HR False" +119.012758 118.0 "Theoretical m/z 119.012758, Mass diff 0.013 (107.21 ppm), SMILES O=CC1=CC=C(O)C=C1, Annotation [C7H6O2-3H]+, Rule of HR True" +121.028408 139.0 "Theoretical m/z 121.028408, Mass diff 0.028 (234.77 ppm), SMILES O=CC1=CC=C(O)C=C1, Annotation [C7H6O2-H]+, Rule of HR True" +124.051881 16.0 "Theoretical m/z 124.051881, Mass diff 0.052 (418.39 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2]+, Rule of HR False" +126.031694 595.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +133.028406 102.0 "Theoretical m/z 133.028406, Mass diff 0.028 (213.58 ppm), SMILES O=CC=1C=CC=C(OC)C=1, Annotation [C8H8O2-3H]+, Rule of HR True" +135.044056 155.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES O=CC=1C=CC=C(OC)C=1, Annotation [C8H8O2-H]+, Rule of HR True" +137.023319 274.0 "Theoretical m/z 137.023319, Mass diff 0.023 (170.21 ppm), SMILES O=C(O)C1=CC=C(O)C=C1, Annotation [C7H6O3-H]+, Rule of HR True" +141.018784 118.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +150.031149 75.0 "Theoretical m/z 150.031149, Mass diff 0.031 (207.66 ppm), SMILES O=CC=1C=CC(O)=C(OC)C=1, Annotation [C8H8O3-2H]+, Rule of HR False" +154.026063 10.0 "Theoretical m/z 154.026063, Mass diff 0.026 (169.24 ppm), SMILES O=C(O)C=1C=CC(O)=C(O)C=1, Annotation [C7H6O4]+, Rule of HR False" +158.036779 12.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +161.023869 14.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 87.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.018784 272.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +171.08099 55.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +178.026609 46.0 "Theoretical m/z 178.026609, Mass diff 0.026 (0 ppm), Formula C9H6O4" +179.034434 117.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +182.073165 11.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +188.156501 10.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +193.050084 359.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +196.052429 19.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +203.034434 17.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +207.065734 45.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 19.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +221.081384 20.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 893.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +226.062994 16.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +237.000796 37.0 "Theoretical m/z 237.000796, Mass diff 0 (0 ppm), Formula C13H5O3Si" +239.034434 21.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +243.065734 21.0 "Theoretical m/z 243.065734, Mass diff 0.065 (0 ppm), Formula C14H11O4" +250.998458 11.0 "Theoretical m/z 250.998458, Mass diff -0.002 (0 ppm), Formula C13H7O2Si2" +251.933512 13.0 "Theoretical m/z 251.933512, Mass diff -0.067 (0 ppm), Formula C11O4Si2" +253.143984 612.0 "Theoretical m/z 253.143984, Mass diff 0.143 (0 ppm), Formula C14H21O4" +255.943682 12.0 "Theoretical m/z 255.943682, Mass diff -0.057 (0 ppm), Formula C14O2Si2" +266.993372 941.0 "Theoretical m/z 266.993372, Mass diff -0.007 (0 ppm), Formula C13H7O3Si2" +275.019587 11.0 "Theoretical m/z 275.019587, Mass diff 0.019 (0 ppm), Formula C12H11O4Si2" +275.933512 14.0 "Theoretical m/z 275.933512, Mass diff -0.067 (0 ppm), Formula C13O4Si2" +281.009022 24.0 "Theoretical m/z 281.009022, Mass diff 0.008 (0 ppm), Formula C14H9O3Si2" +297.003937 1000.0 "Theoretical m/z 297.003937, Mass diff 0.003 (0 ppm), Formula C14H9O4Si2" +311.113487 25.0 "Theoretical m/z 311.113487, Mass diff 0.113 (0 ppm), Formula C14H23O4Si2" +312.121312 531.0 "Theoretical m/z 312.121312, Mass diff 0.121 (0 ppm), Formula C14H24O4Si2" + +NAME: M000476_A178013-101-xxx_NA_1779,11_TRUE_VAR5_ALK_Galactose, 2-deoxy- (1MEOX) (4TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1779.11 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: VRYALKFFQXWPIH-HSUXUTPPSA-N +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 +SMILES: C(C=O)[C@H]([C@H]([C@@H](CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 76 +71.012755 24.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.020583 65.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CCCO, Annotation [C3H6O2-2H]+, Rule of HR False" +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.03404 20.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +84.02058 11.0 "Theoretical m/z 84.02058, Mass diff 0.021 (245.01 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-4H]+, Rule of HR False" +85.028406 18.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-3H]+, Rule of HR True" +87.044056 28.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-H]+, Rule of HR True" +89.023324 276.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +98.036228 29.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-4H]+, Rule of HR False" +100.051878 53.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 146.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-H]+, Rule of HR True" +103.038974 1000.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +108.021129 14.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +111.044059 11.0 "Theoretical m/z 111.044059, Mass diff 0.044 (396.93 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-5H]+, Rule of HR True" +113.059709 39.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-3H]+, Rule of HR True" +115.038972 32.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-3H]+, Rule of HR True" +116.046797 59.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 309.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-H]+, Rule of HR True" +126.031694 247.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.05462 213.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-3H]+, Rule of HR True" +131.07027 117.0 "Theoretical m/z 131.07027, Mass diff 0.07 (536.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-H]+, Rule of HR True" +133.049533 302.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +140.010959 42.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +142.026609 886.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +145.028954 27.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 12.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +152.997654 21.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +154.026609 107.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +157.050084 46.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 11.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 25.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +171.029348 14.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 23.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 151.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +174.031694 569.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.018784 10.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.042259 16.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +185.044998 16.0 "Theoretical m/z 185.044998, Mass diff 0.044 (0 ppm), Formula C8H9O5" +186.031694 37.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.060648 38.0 "Theoretical m/z 187.060648, Mass diff 0.06 (0 ppm), Formula C8H11O5" +189.018784 249.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 80.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +200.001524 34.0 "Theoretical m/z 200.001524, Mass diff 0.001 (0 ppm), Formula C6H6NO5Si" +203.034434 25.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 203.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 324.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +212.047344 13.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 27.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 35.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 40.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 843.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 16.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 32.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 30.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +232.073559 38.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +243.029348 20.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 147.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +248.08373 12.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +256.037173 14.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +270.052823 17.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +275.091949 12.0 "Theoretical m/z 275.091949, Mass diff 0.091 (0 ppm), Formula C15H15O5" +276.099774 87.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +277.050084 91.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +288.099774 65.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +290.999655 16.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +301.99451 11.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +305.138899 14.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +306.146724 22.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +307.003543 247.0 "Theoretical m/z 307.003543, Mass diff 0.003 (0 ppm), Formula C19H7OSi2" +316.994175 11.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +318.146724 15.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 144.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +344.001524 11.0 "Theoretical m/z 344.001524, Mass diff 0.001 (0 ppm), Formula C18H6NO5Si" +345.999595 11.0 "Theoretical m/z 345.999595, Mass diff -0.001 (0 ppm), Formula C16H12NOSi4" +375.994904 10.0 "Theoretical m/z 375.994904, Mass diff -0.006 (0 ppm), Formula C13H14NO5Si4" +390.991428 12.0 "Theoretical m/z 390.991428, Mass diff -0.009 (0 ppm), Formula C18H11O5Si3" + +NAME: M000475_A178014-101-xxx_NA_1777,06_TRUE_VAR5_ALK_Glucose, 2-deoxy- (1MEOX) (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1777.06 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: VRYALKFFQXWPIH-PBXRRBTRSA-N +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1 +SMILES: C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 81 +70.00493 285.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +72.020583 91.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CCCO, Annotation [C3H6O2-2H]+, Rule of HR False" +76.051881 29.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +80.050024 27.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.065674 229.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028406 23.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-3H]+, Rule of HR True" +87.044056 25.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-H]+, Rule of HR True" +89.023324 273.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +98.036228 21.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-4H]+, Rule of HR False" +99.044053 29.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-3H]+, Rule of HR True" +100.051878 44.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 174.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-H]+, Rule of HR True" +103.038974 1000.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +105.054624 719.0 "Theoretical m/z 105.054624, Mass diff 0.055 (520.23 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3+H]+, Rule of HR True" +108.021129 22.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +110.036234 10.0 "Theoretical m/z 110.036234, Mass diff 0.036 (329.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-6H]+, Rule of HR False" +111.044059 12.0 "Theoretical m/z 111.044059, Mass diff 0.044 (396.93 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-5H]+, Rule of HR True" +112.051884 24.0 "Theoretical m/z 112.051884, Mass diff 0.052 (463.25 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-4H]+, Rule of HR False" +113.059709 42.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-3H]+, Rule of HR True" +115.038972 44.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-3H]+, Rule of HR True" +116.046797 67.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 412.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-H]+, Rule of HR True" +126.031694 10.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +127.039519 21.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.046795 36.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 277.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-3H]+, Rule of HR True" +131.07027 129.0 "Theoretical m/z 131.07027, Mass diff 0.07 (536.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-H]+, Rule of HR True" +133.049533 347.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +140.010959 27.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +143.037114 43.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.031694 18.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 10.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +155.034434 59.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 105.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.023869 10.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 86.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.005873 44.0 "Theoretical m/z 168.005873, Mass diff 0.005 (0 ppm), Formula C7H4O5" +171.029348 14.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 392.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 273.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.018784 13.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.042259 16.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +181.050084 23.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +184.076239 22.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 50.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 234.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 126.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +198.06808 20.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +203.034434 26.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 286.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 611.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 10.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +212.047344 53.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 20.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 21.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 757.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 13.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 37.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 14.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 40.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 17.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +242.057909 14.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +244.037173 26.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +245.044998 35.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +255.029348 16.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +260.068473 11.0 "Theoretical m/z 260.068473, Mass diff 0.068 (0 ppm), Formula C14H12O5" +270.052823 26.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +272.068473 11.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +276.099774 471.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +279.065734 18.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +286.180704 11.0 "Theoretical m/z 286.180704, Mass diff 0.18 (0 ppm), Formula C18H24NO2" +288.099774 107.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +290.999655 24.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +300.999261 11.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +301.99451 16.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +305.138899 25.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.003543 194.0 "Theoretical m/z 307.003543, Mass diff 0.003 (0 ppm), Formula C19H7OSi2" +318.146724 10.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 262.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +359.999989 11.0 "Theoretical m/z 359.999989, Mass diff -0.001 (0 ppm), Formula C13H14NO4Si4" +378.007412 15.0 "Theoretical m/z 378.007412, Mass diff 0.007 (0 ppm), Formula C17H12NO4Si3" + +NAME: M000476_A178015-101-xxx_NA_1782,32_TRUE_VAR5_ALK_Galactose, 2-deoxy- (1MEOX) (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1782.32 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: VRYALKFFQXWPIH-HSUXUTPPSA-N +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1 +SMILES: C(C=O)[C@H]([C@H]([C@@H](CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 85 +70.00493 249.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +76.051881 18.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +80.050024 18.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.065674 149.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028406 25.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-3H]+, Rule of HR True" +87.044056 19.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-H]+, Rule of HR True" +89.023324 224.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +98.036228 13.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-4H]+, Rule of HR False" +99.044053 25.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-3H]+, Rule of HR True" +100.051878 37.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 156.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-H]+, Rule of HR True" +103.038974 1000.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +105.054624 793.0 "Theoretical m/z 105.054624, Mass diff 0.055 (520.23 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3+H]+, Rule of HR True" +108.021129 21.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +110.036234 10.0 "Theoretical m/z 110.036234, Mass diff 0.036 (329.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-6H]+, Rule of HR False" +111.044059 12.0 "Theoretical m/z 111.044059, Mass diff 0.044 (396.93 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-5H]+, Rule of HR True" +112.051884 24.0 "Theoretical m/z 112.051884, Mass diff 0.052 (463.25 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-4H]+, Rule of HR False" +113.059709 35.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-3H]+, Rule of HR True" +115.038972 38.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-3H]+, Rule of HR True" +116.046797 69.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 329.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-H]+, Rule of HR True" +126.031694 16.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +127.039519 18.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.046795 35.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 248.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-3H]+, Rule of HR True" +131.07027 121.0 "Theoretical m/z 131.07027, Mass diff 0.07 (536.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-H]+, Rule of HR True" +133.049533 320.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +140.010959 21.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +143.037114 33.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.028954 26.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 18.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.026609 13.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +155.034434 50.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 89.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.039519 87.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.005873 49.0 "Theoretical m/z 168.005873, Mass diff 0.005 (0 ppm), Formula C7H4O5" +171.029348 12.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 317.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +175.039519 53.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +180.042259 13.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +181.050084 21.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +184.076239 19.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 34.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.060648 37.0 "Theoretical m/z 187.060648, Mass diff 0.06 (0 ppm), Formula C8H11O5" +189.018784 228.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 117.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +198.06808 18.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +203.034434 23.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 171.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 361.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +212.047344 44.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 27.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 45.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 801.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 15.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 25.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 15.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 30.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 24.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +242.057909 20.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +244.037173 33.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +245.044998 34.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +248.08373 12.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +255.029348 17.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +270.052823 19.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +272.068473 10.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +275.091949 12.0 "Theoretical m/z 275.091949, Mass diff 0.091 (0 ppm), Formula C15H15O5" +276.099774 328.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +279.065734 17.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +286.180704 10.0 "Theoretical m/z 286.180704, Mass diff 0.18 (0 ppm), Formula C18H24NO2" +288.099774 97.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +290.999655 21.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +300.999261 15.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +301.99451 19.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +305.138899 24.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +306.146724 35.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +307.003543 289.0 "Theoretical m/z 307.003543, Mass diff 0.003 (0 ppm), Formula C19H7OSi2" +318.146724 18.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 276.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +321.999595 10.0 "Theoretical m/z 321.999595, Mass diff -0.001 (0 ppm), Formula C14H12NOSi4" +344.001524 16.0 "Theoretical m/z 344.001524, Mass diff 0.001 (0 ppm), Formula C18H6NO5Si" +359.999989 17.0 "Theoretical m/z 359.999989, Mass diff -0.001 (0 ppm), Formula C13H14NO4Si4" +375.994904 11.0 "Theoretical m/z 375.994904, Mass diff -0.006 (0 ppm), Formula C13H14NO5Si4" +378.007412 28.0 "Theoretical m/z 378.007412, Mass diff 0.007 (0 ppm), Formula C17H12NO4Si3" +390.991428 15.0 "Theoretical m/z 390.991428, Mass diff -0.009 (0 ppm), Formula C18H11O5Si3" + +NAME: M000475_A178016-101-xxx_NA_1775,82_TRUE_VAR5_ALK_Glucose, 2-deoxy- (1MEOX) (4TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1775.82 +PRECURSORMZ: 481.930451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H47NO5Si4 +INCHIKEY: VRYALKFFQXWPIH-PBXRRBTRSA-N +INCHI: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1 +SMILES: C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 81 +70.00493 17.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 23.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.020583 75.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=CCCO, Annotation [C3H6O2-2H]+, Rule of HR False" +76.051881 22.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.03404 19.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.065674 27.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.028406 21.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-3H]+, Rule of HR True" +87.044056 27.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-H]+, Rule of HR True" +89.023324 281.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +98.036228 32.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-4H]+, Rule of HR False" +100.051878 62.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 156.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=CCC(O)CC, Annotation [C5H10O2-H]+, Rule of HR True" +103.038974 984.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +108.021129 14.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +111.044059 12.0 "Theoretical m/z 111.044059, Mass diff 0.044 (396.93 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-5H]+, Rule of HR True" +113.059709 44.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=CCC(O)CCC, Annotation [C6H12O2-3H]+, Rule of HR True" +115.038972 36.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-3H]+, Rule of HR True" +116.046797 68.0 "Theoretical m/z 116.046797, Mass diff 0.047 (403.42 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-2H]+, Rule of HR False" +117.054622 399.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-H]+, Rule of HR True" +126.031694 278.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +129.05462 261.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-3H]+, Rule of HR True" +131.07027 140.0 "Theoretical m/z 131.07027, Mass diff 0.07 (536.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-H]+, Rule of HR True" +133.049533 360.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +140.010959 61.0 "Theoretical m/z 140.010959, Mass diff 0.01 (0 ppm), Formula C6H4O4" +142.026609 972.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +145.028954 36.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031694 17.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +152.010959 10.0 "Theoretical m/z 152.010959, Mass diff 0.01 (0 ppm), Formula C7H4O4" +152.997654 20.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +154.026609 186.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +156.078644 60.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 61.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 11.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.039519 40.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +168.005873 13.0 "Theoretical m/z 168.005873, Mass diff 0.005 (0 ppm), Formula C7H4O5" +171.029348 14.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 39.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 205.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +174.031694 754.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.018784 17.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.042259 19.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +185.044998 21.0 "Theoretical m/z 185.044998, Mass diff 0.044 (0 ppm), Formula C8H9O5" +186.031694 76.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 308.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 114.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +200.001524 90.0 "Theoretical m/z 200.001524, Mass diff 0.001 (0 ppm), Formula C6H6NO5Si" +203.034434 32.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 357.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 695.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 11.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +212.047344 22.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 20.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 21.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 38.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 20.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 48.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 39.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +231.029348 10.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +232.073559 42.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +243.029348 28.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 283.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +248.08373 24.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +256.037173 11.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +270.052823 17.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +275.091949 12.0 "Theoretical m/z 275.091949, Mass diff 0.091 (0 ppm), Formula C15H15O5" +276.099774 165.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +279.065734 16.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +288.099774 131.0 "Theoretical m/z 288.099774, Mass diff 0.099 (0 ppm), Formula C16H16O5" +290.999655 39.0 "Theoretical m/z 290.999655, Mass diff -0.001 (0 ppm), Formula C7H15O5Si4" +300.999261 12.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +301.99451 19.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +305.138899 14.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +306.146724 21.0 "Theoretical m/z 306.146724, Mass diff 0.146 (0 ppm), Formula C17H22O5" +307.003543 294.0 "Theoretical m/z 307.003543, Mass diff 0.003 (0 ppm), Formula C19H7OSi2" +316.994175 11.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +318.146724 12.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 228.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +375.994904 11.0 "Theoretical m/z 375.994904, Mass diff -0.006 (0 ppm), Formula C13H14NO5Si4" +378.007412 11.0 "Theoretical m/z 378.007412, Mass diff 0.007 (0 ppm), Formula C17H12NO4Si3" +390.991428 14.0 "Theoretical m/z 390.991428, Mass diff -0.009 (0 ppm), Formula C18H11O5Si3" + +NAME: M000992_A178017-101-xxx_NA_1789,05_TRUE_VAR5_ALK_Phenylalanine, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1789.05 +PRECURSORMZ: 351.594451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H29NO3Si2 +INCHIKEY: CBQJSKKFNMDLON-JTQLQIEISA-N +INCHI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 47 +70.028741 40.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 96.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 70.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 227.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.065674 48.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +84.044389 23.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 29.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +89.047128 48.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +91.054226 531.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +98.023652 11.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +100.002923 323.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.054223 319.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +114.018571 58.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.034221 122.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.072951 55.0 "Theoretical m/z 119.072951, Mass diff 0.073 (613.03 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-2H]+, Rule of HR False" +120.080776 58.0 "Theoretical m/z 120.080776, Mass diff 0.081 (673.13 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-H]+, Rule of HR True" +128.034768 22.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 26.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 116.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +131.049142 157.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-3H]+, Rule of HR True" +133.064792 156.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-H]+, Rule of HR True" +142.062994 38.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.021129 417.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +150.091337 13.0 "Theoretical m/z 150.091337, Mass diff 0.091 (608.91 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO+H]+, Rule of HR True" +159.044604 13.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 27.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +161.083518 56.0 "Theoretical m/z 161.083518, Mass diff 0.084 (518.74 ppm), SMILES O=C(NCCC1=CC=CC=C1)C, Annotation [C10H13NO-2H]+, Rule of HR False" +172.076239 13.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.054956 10.0 "Theoretical m/z 174.054956, Mass diff 0.055 (315.84 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-3H]+, Rule of HR True" +175.062781 13.0 "Theoretical m/z 175.062781, Mass diff 0.063 (358.75 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +176.070606 15.0 "Theoretical m/z 176.070606, Mass diff 0.071 (401.17 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-H]+, Rule of HR True" +190.086261 45.0 "Theoretical m/z 190.086261, Mass diff 0.086 (454.01 ppm), SMILES O=CC(NC(=O)C)CC1=CC=CC=C1, Annotation [C11H13NO2-H]+, Rule of HR True" +192.065525 272.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=CNC(C(=O)O)CC1=CC=CC=C1, Annotation [C10H11NO3-H]+, Rule of HR True" +193.07335 285.0 "Theoretical m/z 193.07335, Mass diff 0.073 (380.05 ppm), SMILES O=CNC(C(=O)O)CC1=CC=CC=C1, Annotation [C10H11NO3]+, Rule of HR False" +202.062994 14.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +205.06534 92.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 25.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +234.125594 670.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +245.005881 11.0 "Theoretical m/z 245.005881, Mass diff 0.005 (0 ppm), Formula C15H5O2Si" +246.149404 16.0 "Theoretical m/z 246.149404, Mass diff 0.149 (0 ppm), Formula C15H20NO2" +259.998792 728.0 "Theoretical m/z 259.998792, Mass diff -0.002 (0 ppm), Formula C14H6NOSi2" +263.16472 13.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +266.006215 36.0 "Theoretical m/z 266.006215, Mass diff 0.006 (0 ppm), Formula C17H4NOSi" +308.019921 88.0 "Theoretical m/z 308.019921, Mass diff 0.019 (0 ppm), Formula C15H10NO3Si2" +336.051221 63.0 "Theoretical m/z 336.051221, Mass diff 0.051 (0 ppm), Formula C17H14NO3Si2" +351.168597 42.0 "Theoretical m/z 351.168597, Mass diff 0.168 (0 ppm), Formula C17H29NO3Si2" + +NAME: M001165_A178020-101-xxx_NA_1781,11_TRUE_VAR5_ALK_Glutamine, N-gamma-ethyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1781.11 +PRECURSORMZ: 318.565451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H30N2O3Si2 +INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N +INCHI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 +SMILES: CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +70.00493 55.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.044391 124.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CNCC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 42.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +79.042199 10.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +81.020914 11.0 "Theoretical m/z 81.020914, Mass diff 0.021 (258.2 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-6H]+, Rule of HR False" +82.028739 106.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-5H]+, Rule of HR True" +83.012753 119.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-4H]+, Rule of HR False" +86.060039 51.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +94.041865 31.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +96.044387 10.0 "Theoretical m/z 96.044387, Mass diff 0.044 (462.36 ppm), SMILES O=C(NC)CCC, Annotation [C5H11NO-5H]+, Rule of HR True" +98.060037 27.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NC)CCC, Annotation [C5H11NO-3H]+, Rule of HR True" +100.075687 140.0 "Theoretical m/z 100.075687, Mass diff 0.076 (756.87 ppm), SMILES O=C(NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +103.062783 30.0 "Theoretical m/z 103.062783, Mass diff 0.063 (609.54 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2]+, Rule of HR False" +110.036779 12.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +111.007672 1000.0 "Theoretical m/z 111.007672, Mass diff 0.008 (69.11 ppm), SMILES O=CCCCC(=O)[O-], Annotation [C5H7O3-4H]+, Rule of HR False" +114.031147 91.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=CCCCC(=O)[O-], Annotation [C5H7O3-H]+, Rule of HR True" +117.078428 25.0 "Theoretical m/z 117.078428, Mass diff 0.078 (670.33 ppm), SMILES O=CCCC(C=O)[N+], Annotation [C5H10NO2+H]+, Rule of HR True" +128.058023 113.0 "Theoretical m/z 128.058023, Mass diff 0.058 (453.3 ppm), SMILES O=CC([N+])CCC(=O)N, Annotation [C5H11N2O2-3H]+, Rule of HR True" +131.057691 39.0 "Theoretical m/z 131.057691, Mass diff 0.058 (440.39 ppm), SMILES O=C([O-])CCCC(=O)N, Annotation [C5H8NO3+H]+, Rule of HR True" +133.028954 51.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.070611 21.0 "Theoretical m/z 140.070611, Mass diff 0.071 (504.37 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2-3H]+, Rule of HR True" +142.086261 47.0 "Theoretical m/z 142.086261, Mass diff 0.086 (607.47 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2-H]+, Rule of HR True" +144.101911 34.0 "Theoretical m/z 144.101911, Mass diff 0.102 (707.72 ppm), SMILES O=CCCCC(=O)NCC, Annotation [C7H13NO2+H]+, Rule of HR True" +156.065527 361.0 "Theoretical m/z 156.065527, Mass diff 0.066 (420.05 ppm), SMILES O=C([O-])CCCC(=O)NCC, Annotation [C7H12NO3-2H]+, Rule of HR False" +159.089003 156.0 "Theoretical m/z 159.089003, Mass diff 0.089 (559.76 ppm), SMILES O=C([O-])CCCC(=O)NCC, Annotation [C7H12NO3+H]+, Rule of HR True" +168.066068 13.0 "Theoretical m/z 168.066068, Mass diff 0.066 (0 ppm), Formula C8H10NO3" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 12.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +183.08099 14.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +184.076239 38.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +199.998792 20.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +201.055169 562.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.066068 13.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +213.055169 22.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +218.118104 21.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +229.006944 15.0 "Theoretical m/z 229.006944, Mass diff 0.006 (0 ppm), Formula C10H5N2O3Si" +257.009022 38.0 "Theoretical m/z 257.009022, Mass diff 0.008 (0 ppm), Formula C12H9O3Si2" + +NAME: M000606_A180002-101-xxx_NA_1789,22_PRED_VAR5_ALK_similar to Fructose Derivate +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1789.22 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +72.02058 52.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 13.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +83.012753 10.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-7H]+, Rule of HR True" +87.007674 12.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +88.015499 31.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 40.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +99.007672 12.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 37.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 242.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 24.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 13.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.018233 81.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 12.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 174.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033889 65.0 "Theoretical m/z 131.033889, Mass diff 0.034 (258.69 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-5H]+, Rule of HR True" +133.013152 143.0 "Theoretical m/z 133.013152, Mass diff 0.013 (98.89 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-5H]+, Rule of HR True" +141.018784 44.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 64.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +157.050084 36.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +169.070661 31.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)C(O)C(O)(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +177.018784 14.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 59.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 93.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 18.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.013698 37.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +207.065734 15.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 61.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 15.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 23.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 21.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 50.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +243.029348 14.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +257.044998 127.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +291.086863 21.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +293.138899 14.0 "Theoretical m/z 293.138899, Mass diff 0.138 (0 ppm), Formula C16H21O5" +303.086863 30.0 "Theoretical m/z 303.086863, Mass diff 0.086 (0 ppm), Formula C16H15O6" +305.138899 17.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +319.154549 34.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +345.001205 12.0 "Theoretical m/z 345.001205, Mass diff 0.001 (0 ppm), Formula C21H9Si3" +347.001189 27.0 "Theoretical m/z 347.001189, Mass diff 0.001 (0 ppm), Formula C18H7O6Si" +434.999655 17.0 "Theoretical m/z 434.999655, Mass diff -0.001 (0 ppm), Formula C19H15O5Si4" +435.877194 19.0 "Theoretical m/z 435.877194, Mass diff -0.123 (0 ppm), Formula C19O6Si4" +436.997317 197.0 "Theoretical m/z 436.997317, Mass diff -0.003 (0 ppm), Formula C18H17O4Si5" +439.869377 15.0 "Theoretical m/z 439.869377, Mass diff -0.131 (0 ppm), Formula C21O3Si5" + +NAME: M000607_A181002-101-xxx_NA_1794,63_TRUE_VAR5_ALK_Shikimic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1794.63 +PRECURSORMZ: 462.883451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H42O5Si4 +INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N +INCHI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 +SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 42 +71.01276 11.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +76.051881 10.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 18.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +89.023324 18.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +91.038974 15.0 "Theoretical m/z 91.038974, Mass diff 0.039 (428.29 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-H]+, Rule of HR True" +93.054624 21.0 "Theoretical m/z 93.054624, Mass diff 0.055 (587.36 ppm), SMILES OCC(O)CO, Annotation [C3H8O3+H]+, Rule of HR True" +101.023319 23.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C(O)C=CCO, Annotation [C4H6O3-H]+, Rule of HR True" +103.038969 85.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=C(O)C=CCO, Annotation [C4H6O3+H]+, Rule of HR True" +111.044053 10.0 "Theoretical m/z 111.044053, Mass diff 0.044 (396.88 ppm), SMILES OC1CC=CCC1(O), Annotation [C6H10O2-3H]+, Rule of HR True" +115.038974 10.0 "Theoretical m/z 115.038974, Mass diff 0.039 (338.91 ppm), SMILES O=C(O)C(=CCO)C, Annotation [C5H8O3-H]+, Rule of HR True" +116.046799 17.0 "Theoretical m/z 116.046799, Mass diff 0.047 (403.44 ppm), SMILES O=C(O)C(=CCO)C, Annotation [C5H8O3]+, Rule of HR False" +117.054624 21.0 "Theoretical m/z 117.054624, Mass diff 0.055 (466.88 ppm), SMILES O=C(O)C(=CCO)C, Annotation [C5H8O3+H]+, Rule of HR True" +119.070272 13.0 "Theoretical m/z 119.070272, Mass diff 0.07 (590.52 ppm), SMILES OCC(O)C(O)C=C, Annotation [C5H10O3+H]+, Rule of HR True" +121.028403 11.0 "Theoretical m/z 121.028403, Mass diff 0.028 (234.74 ppm), SMILES O=CC1=CCCC(O)C1, Annotation [C7H10O2-5H]+, Rule of HR True" +129.054615 15.0 "Theoretical m/z 129.054615, Mass diff 0.055 (423.37 ppm), SMILES OC1C=CCC(O)C1(O), Annotation [C6H10O3-H]+, Rule of HR True" +131.070265 40.0 "Theoretical m/z 131.070265, Mass diff 0.07 (536.37 ppm), SMILES OC1C=CCC(O)C1(O), Annotation [C6H10O3+H]+, Rule of HR True" +133.049543 108.0 "Theoretical m/z 133.049543, Mass diff 0.05 (372.51 ppm), SMILES O=C(O)C=CC(O)CO, Annotation [C5H8O4+H]+, Rule of HR True" +141.054615 20.0 "Theoretical m/z 141.054615, Mass diff 0.055 (387.34 ppm), SMILES O=CC1=CCC(O)C(O)C1, Annotation [C7H10O3-H]+, Rule of HR True" +151.003134 20.0 "Theoretical m/z 151.003134, Mass diff 0.003 (0 ppm), Formula C7H3O4" +166.998048 27.0 "Theoretical m/z 166.998048, Mass diff -0.003 (0 ppm), Formula C7H3O5" +180.042259 12.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +181.050084 18.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +189.018784 59.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 34.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 26.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.029348 14.0 "Theoretical m/z 195.029348, Mass diff 0.029 (0 ppm), Formula C9H7O5" +203.034434 11.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 18.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +217.050084 36.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 20.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +239.034434 20.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +243.029348 13.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +254.057909 54.0 "Theoretical m/z 254.057909, Mass diff 0.057 (0 ppm), Formula C15H10O4" +255.029348 77.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +267.065734 21.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +282.052823 37.0 "Theoretical m/z 282.052823, Mass diff 0.052 (0 ppm), Formula C16H10O5" +331.006275 15.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +355.905353 12.0 "Theoretical m/z 355.905353, Mass diff -0.095 (0 ppm), Formula C16O5Si3" +357.003937 43.0 "Theoretical m/z 357.003937, Mass diff 0.003 (0 ppm), Formula C19H9O4Si2" +371.897535 40.0 "Theoretical m/z 371.897535, Mass diff -0.103 (0 ppm), Formula C19O2Si4" +462.210931 14.0 "Theoretical m/z 462.210931, Mass diff 0.21 (0 ppm), Formula C19H42O5Si4" + +NAME: M000606_A181004-101-xxx_NA_1796,98_PRED_VAR5_ALK_similar to Fructose Derivate +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1796.98 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +87.007674 10.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +88.015499 17.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 26.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +101.023322 30.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 150.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 20.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 15.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.018233 101.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 12.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 133.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033889 49.0 "Theoretical m/z 131.033889, Mass diff 0.034 (258.69 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-5H]+, Rule of HR True" +133.013152 112.0 "Theoretical m/z 133.013152, Mass diff 0.013 (98.89 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-5H]+, Rule of HR True" +141.018784 38.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 60.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +157.050084 33.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +169.070661 37.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)C(O)C(O)(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +177.018784 13.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 56.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 85.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 18.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.013698 40.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +207.065734 26.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 57.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 17.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 24.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 21.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 48.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +243.029348 15.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +257.044998 115.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +271.060648 10.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +291.086863 23.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 27.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +303.086863 34.0 "Theoretical m/z 303.086863, Mass diff 0.086 (0 ppm), Formula C16H15O6" +305.138899 25.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +319.154549 35.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +333.000796 31.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +345.001205 16.0 "Theoretical m/z 345.001205, Mass diff 0.001 (0 ppm), Formula C21H9Si3" +347.001189 35.0 "Theoretical m/z 347.001189, Mass diff 0.001 (0 ppm), Formula C18H7O6Si" +360.999261 13.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +434.999655 14.0 "Theoretical m/z 434.999655, Mass diff -0.001 (0 ppm), Formula C19H15O5Si4" +436.997317 217.0 "Theoretical m/z 436.997317, Mass diff -0.003 (0 ppm), Formula C18H17O4Si5" +439.869377 12.0 "Theoretical m/z 439.869377, Mass diff -0.131 (0 ppm), Formula C21O3Si5" + +NAME: M000992_A181015-101-xxx_NA_1816,46_TRUE_VAR5_ALK_Phenylalanine, N-acetyl- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1816.46 +PRECURSORMZ: 279.411451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO3Si +INCHIKEY: CBQJSKKFNMDLON-JTQLQIEISA-N +INCHI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +70.028741 14.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 33.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 105.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 300.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +85.015827 23.0 "Theoretical m/z 85.015827, Mass diff 0.016 (186.2 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-4H]+, Rule of HR False" +86.023652 53.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +89.047128 85.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +91.054226 750.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.002923 21.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +102.018573 87.0 "Theoretical m/z 102.018573, Mass diff 0.019 (182.09 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-H]+, Rule of HR True" +103.054223 264.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.034223 368.0 "Theoretical m/z 104.034223, Mass diff 0.034 (329.07 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3+H]+, Rule of HR True" +115.026396 16.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 165.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +118.049871 119.0 "Theoretical m/z 118.049871, Mass diff 0.05 (422.64 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3+H]+, Rule of HR True" +120.080776 1000.0 "Theoretical m/z 120.080776, Mass diff 0.081 (673.13 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-H]+, Rule of HR True" +128.034768 13.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 15.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 275.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.064792 12.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-H]+, Rule of HR True" +135.080442 113.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O+H]+, Rule of HR True" +142.062994 16.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.021129 36.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +145.052212 53.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-4H]+, Rule of HR False" +146.060037 680.0 "Theoretical m/z 146.060037, Mass diff 0.06 (411.21 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-3H]+, Rule of HR True" +160.052429 11.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +161.083518 202.0 "Theoretical m/z 161.083518, Mass diff 0.084 (518.74 ppm), SMILES O=C(NCCC1=CC=CC=C1)C, Annotation [C10H13NO-2H]+, Rule of HR False" +176.070606 30.0 "Theoretical m/z 176.070606, Mass diff 0.071 (401.17 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-H]+, Rule of HR True" +177.078431 32.0 "Theoretical m/z 177.078431, Mass diff 0.078 (443.11 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2]+, Rule of HR False" +189.078436 11.0 "Theoretical m/z 189.078436, Mass diff 0.078 (415.01 ppm), SMILES O=CC(NC(=O)C)CC1=CC=CC=C1, Annotation [C11H13NO2-2H]+, Rule of HR False" +192.065525 24.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=CNC(C(=O)O)CC1=CC=CC=C1, Annotation [C10H11NO3-H]+, Rule of HR True" +194.081175 39.0 "Theoretical m/z 194.081175, Mass diff 0.081 (418.43 ppm), SMILES O=CNC(C(=O)O)CC1=CC=CC=C1, Annotation [C10H11NO3+H]+, Rule of HR True" +205.110279 440.0 "Theoretical m/z 205.110279, Mass diff 0.11 (0 ppm), Formula C12H15NO2" +219.089543 19.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +220.097368 390.0 "Theoretical m/z 220.097368, Mass diff 0.097 (0 ppm), Formula C12H14NO3" +236.128668 15.0 "Theoretical m/z 236.128668, Mass diff 0.128 (0 ppm), Formula C13H18NO3" +264.011695 101.0 "Theoretical m/z 264.011695, Mass diff 0.011 (0 ppm), Formula C14H6NO3Si" + +NAME: M000608_A182003-101-xxx_NA_1805,4_TRUE_VAR5_ALK_Isocitric acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1805.4 +PRECURSORMZ: 480.854451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H40O7Si4 +INCHIKEY: ODBLHEXUDAPZAU-ZAFYKAAXSA-N +INCHI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 +SMILES: C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 18 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 78 +70.004933 27.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 33.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +72.020583 255.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.015496 66.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +77.023321 88.0 "Theoretical m/z 77.023321, Mass diff 0.023 (302.87 ppm), SMILES O=C(O)CO, Annotation [C2H4O3+H]+, Rule of HR True" +81.03404 20.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.012755 505.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-5H]+, Rule of HR True" +85.999844 14.0 "Theoretical m/z 85.999844, Mass diff 0 (1.82 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3-4H]+, Rule of HR False" +87.007669 31.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 24.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3-H]+, Rule of HR True" +93.03404 19.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 118.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.999844 11.0 "Theoretical m/z 97.999844, Mass diff 0 (1.59 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-4H]+, Rule of HR False" +99.007669 51.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-3H]+, Rule of HR True" +101.023324 50.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=C(O)CCCO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038974 68.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=C(O)CCCO, Annotation [C4H8O3-H]+, Rule of HR True" +105.054624 21.0 "Theoretical m/z 105.054624, Mass diff 0.055 (520.23 ppm), SMILES O=C(O)CCCO, Annotation [C4H8O3+H]+, Rule of HR True" +111.007674 21.0 "Theoretical m/z 111.007674, Mass diff 0.008 (69.14 ppm), SMILES O=CC(C)CC(=O)O, Annotation [C5H8O3-5H]+, Rule of HR True" +113.023324 120.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CC(C)CC(=O)O, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002588 53.0 "Theoretical m/z 115.002588, Mass diff 0.003 (22.5 ppm), SMILES O=CC(O)CC(=O)O, Annotation [C4H6O4-3H]+, Rule of HR True" +116.010413 104.0 "Theoretical m/z 116.010413, Mass diff 0.01 (89.76 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-2H]+, Rule of HR False" +117.018238 140.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4-H]+, Rule of HR True" +119.033888 47.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C(O)CCC(=O)O, Annotation [C4H6O4+H]+, Rule of HR True" +127.039519 25.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.010418 47.0 "Theoretical m/z 128.010418, Mass diff 0.01 (81.39 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-4H]+, Rule of HR False" +129.018243 263.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-3H]+, Rule of HR True" +131.033893 195.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C(O)CC(C(=O)O)C, Annotation [C5H8O4-H]+, Rule of HR True" +133.013157 449.0 "Theoretical m/z 133.013157, Mass diff 0.013 (98.92 ppm), SMILES O=C(O)CC(O)C(=O)O, Annotation [C4H6O5-H]+, Rule of HR True" +139.002593 39.0 "Theoretical m/z 139.002593, Mass diff 0.003 (18.66 ppm), SMILES O=CCC(C=O)CC(=O)O, Annotation [C6H8O4-5H]+, Rule of HR True" +141.018243 35.0 "Theoretical m/z 141.018243, Mass diff 0.018 (129.38 ppm), SMILES O=CCC(C=O)CC(=O)O, Annotation [C6H8O4-3H]+, Rule of HR True" +143.033893 222.0 "Theoretical m/z 143.033893, Mass diff 0.034 (237.02 ppm), SMILES O=CCC(C=O)CC(=O)O, Annotation [C6H8O4-H]+, Rule of HR True" +146.020972 10.0 "Theoretical m/z 146.020972, Mass diff 0.021 (143.64 ppm), SMILES O=C(O)CC(C(=O)O)CO, Annotation [C5H8O5-2H]+, Rule of HR False" +150.031694 51.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.034434 50.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +156.005322 89.0 "Theoretical m/z 156.005322, Mass diff 0.005 (34.11 ppm), SMILES O=CCC(C(=O)O)CC(=O)O, Annotation [C6H8O5-4H]+, Rule of HR False" +157.013147 153.0 "Theoretical m/z 157.013147, Mass diff 0.013 (83.74 ppm), SMILES O=CCC(C(=O)O)CC(=O)O, Annotation [C6H8O5-3H]+, Rule of HR True" +161.044447 27.0 "Theoretical m/z 161.044447, Mass diff 0.044 (276.07 ppm), SMILES O=CCC(C(=O)O)CC(=O)O, Annotation [C6H8O5+H]+, Rule of HR True" +163.039519 18.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 32.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 38.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 21.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +177.039366 43.0 "Theoretical m/z 177.039366, Mass diff 0.039 (222.4 ppm), SMILES O=CC(O)C(C(=O)O)CC(=O)O, Annotation [C6H8O6+H]+, Rule of HR True" +183.029348 20.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +185.044998 49.0 "Theoretical m/z 185.044998, Mass diff 0.044 (0 ppm), Formula C8H9O5" +189.018784 37.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 138.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 14.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 52.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 167.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 39.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +211.024263 189.0 "Theoretical m/z 211.024263, Mass diff 0.024 (0 ppm), Formula C9H7O6" +213.039913 88.0 "Theoretical m/z 213.039913, Mass diff 0.039 (0 ppm), Formula C9H9O6" +215.070819 32.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 131.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.066128 136.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +229.034828 30.0 "Theoretical m/z 229.034828, Mass diff 0.034 (0 ppm), Formula C9H9O7" +231.029348 35.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 10.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 845.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +248.08373 20.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +257.044998 22.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.060648 41.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +265.050084 18.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +272.068473 37.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +273.039913 1000.0 "Theoretical m/z 273.039913, Mass diff 0.039 (0 ppm), Formula C14H9O6" +276.099774 17.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +285.039913 89.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +301.034828 13.0 "Theoretical m/z 301.034828, Mass diff 0.034 (0 ppm), Formula C15H9O7" +303.050478 43.0 "Theoretical m/z 303.050478, Mass diff 0.05 (0 ppm), Formula C15H11O7" +305.066128 78.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +318.146724 20.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 338.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 16.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +347.001189 207.0 "Theoretical m/z 347.001189, Mass diff 0.001 (0 ppm), Formula C18H7O6Si" +362.999655 124.0 "Theoretical m/z 362.999655, Mass diff -0.001 (0 ppm), Formula C13H15O5Si4" +374.999655 249.0 "Theoretical m/z 374.999655, Mass diff -0.001 (0 ppm), Formula C14H15O5Si4" +465.067734 101.0 "Theoretical m/z 465.067734, Mass diff 0.067 (0 ppm), Formula C18H25O7Si4" +480.18511 10.0 "Theoretical m/z 480.18511, Mass diff 0.185 (0 ppm), Formula C18H40O7Si4" + +NAME: M000294_A182006-101-xxx_NA_1808,98_TRUE_VAR5_ALK_Hypoxanthine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1808.98 +PRECURSORMZ: 280.479451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H20N4OSi2 +INCHIKEY: FDGQSTZJBFJUBT-UHFFFAOYSA-N +INCHI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +SMILES: C1=NC2=C(N1)C(=O)NC=N2 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 47 +70.028743 82.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 123.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +75.981793 12.0 "Theoretical m/z 75.981793, Mass diff 0.018 (239.56 ppm), SMILES O=CC=CN=C, Annotation [C4H5NO-7H]+, Rule of HR True" +77.013427 43.0 "Theoretical m/z 77.013427, Mass diff 0.013 (174.37 ppm), SMILES N(=C)C(N=C)=C, Annotation [C4H6N2-5H]+, Rule of HR True" +78.992688 15.0 "Theoretical m/z 78.992688, Mass diff 0.007 (92.56 ppm), SMILES O=C(N)C(=C)N, Annotation [C3H6N2O-7H]+, Rule of HR True" +81.008338 10.0 "Theoretical m/z 81.008338, Mass diff 0.008 (102.94 ppm), SMILES O=C(N)C(=C)N, Annotation [C3H6N2O-5H]+, Rule of HR True" +83.023988 18.0 "Theoretical m/z 83.023988, Mass diff 0.024 (289.01 ppm), SMILES O=C(N)C(=C)N, Annotation [C3H6N2O-3H]+, Rule of HR True" +84.055624 231.0 "Theoretical m/z 84.055624, Mass diff 0.056 (662.19 ppm), SMILES N1=CNC=C1N, Annotation [C3H5N3+H]+, Rule of HR True" +87.055288 11.0 "Theoretical m/z 87.055288, Mass diff 0.055 (635.5 ppm), SMILES O=C(N)C(=C)N, Annotation [C3H6N2O+H]+, Rule of HR True" +92.024324 10.0 "Theoretical m/z 92.024324, Mass diff 0.024 (264.39 ppm), SMILES N(=C)C=1N=CNC=1, Annotation [C4H5N3-3H]+, Rule of HR True" +93.00834 29.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=C1C=CN=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +95.02399 40.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1C=CN=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +98.071272 33.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N(=C)C(N=CN)=C, Annotation [C4H7N3+H]+, Rule of HR True" +99.055288 36.0 "Theoretical m/z 99.055288, Mass diff 0.055 (558.47 ppm), SMILES O=CC(N)=CN=C, Annotation [C4H6N2O+H]+, Rule of HR True" +100.050541 72.0 "Theoretical m/z 100.050541, Mass diff 0.051 (505.41 ppm), SMILES O=C(N)C(N)=CN, Annotation [C3H7N3O-H]+, Rule of HR True" +110.034885 28.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=C1NC=NC=C1(N), Annotation [C4H5N3O-H]+, Rule of HR True" +111.066519 57.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N(=CN)C=1N=CNC=1, Annotation [C4H6N4+H]+, Rule of HR True" +117.077085 12.0 "Theoretical m/z 117.077085, Mass diff 0.077 (658.85 ppm), SMILES O=C(N)C(N)=C(N)N, Annotation [C3H8N4O+H]+, Rule of HR True" +123.030137 30.0 "Theoretical m/z 123.030137, Mass diff 0.03 (245.02 ppm), SMILES O=C1NC=NC(N)=C1(N), Annotation [C4H6N4O-3H]+, Rule of HR True" +125.045787 85.0 "Theoretical m/z 125.045787, Mass diff 0.046 (366.3 ppm), SMILES O=C1NC=NC(N)=C1(N), Annotation [C4H6N4O-H]+, Rule of HR True" +128.050024 11.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +131.04969 49.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.052764 18.0 "Theoretical m/z 133.052764, Mass diff 0.052 (0 ppm), Formula C8H7NO" +138.05361 24.0 "Theoretical m/z 138.05361, Mass diff 0.054 (388.48 ppm), SMILES O=C(CNC)NC=NCN, Annotation [C5H8N4O-2H]+, Rule of HR False" +150.091889 14.0 "Theoretical m/z 150.091889, Mass diff 0.091 (0 ppm), Formula C9H12NO" +152.143925 25.0 "Theoretical m/z 152.143925, Mass diff 0.143 (0 ppm), Formula C10H18N" +158.060589 60.0 "Theoretical m/z 158.060589, Mass diff 0.06 (0 ppm), Formula C10H8NO" +165.12794 20.0 "Theoretical m/z 165.12794, Mass diff 0.127 (0 ppm), Formula C11H17O" +166.123189 73.0 "Theoretical m/z 166.123189, Mass diff 0.123 (0 ppm), Formula C10H16NO" +172.076239 74.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +177.102788 15.0 "Theoretical m/z 177.102788, Mass diff 0.102 (0 ppm), Formula C10H13N2O" +180.001799 26.0 "Theoretical m/z 180.001799, Mass diff 0.001 (0 ppm), Formula C9H2N3Si" +181.000189 67.0 "Theoretical m/z 181.000189, Mass diff 0 (0 ppm), Formula C4H5N4OSi2" +191.118438 23.0 "Theoretical m/z 191.118438, Mass diff 0.118 (0 ppm), Formula C11H15N2O" +193.000189 83.0 "Theoretical m/z 193.000189, Mass diff 0 (0 ppm), Formula C5H5N4OSi2" +196.999126 12.0 "Theoretical m/z 196.999126, Mass diff -0.001 (0 ppm), Formula C9H5N2Si2" +205.988227 125.0 "Theoretical m/z 205.988227, Mass diff -0.012 (0 ppm), Formula C11H4NSi2" +211.003543 14.0 "Theoretical m/z 211.003543, Mass diff 0.003 (0 ppm), Formula C11H7OSi2" +221.994375 15.0 "Theoretical m/z 221.994375, Mass diff -0.006 (0 ppm), Formula C10H4N3Si2" +223.007612 15.0 "Theoretical m/z 223.007612, Mass diff 0.007 (0 ppm), Formula C10H3N4OSi" +235.007612 10.0 "Theoretical m/z 235.007612, Mass diff 0.007 (0 ppm), Formula C11H3N4OSi" +237.98929 36.0 "Theoretical m/z 237.98929, Mass diff -0.011 (0 ppm), Formula C10H4N3OSi2" +249.005274 23.0 "Theoretical m/z 249.005274, Mass diff 0.005 (0 ppm), Formula C11H5N4Si2" +264.09884 12.0 "Theoretical m/z 264.09884, Mass diff 0.098 (0 ppm), Formula C11H18N3OSi2" +265.000189 1000.0 "Theoretical m/z 265.000189, Mass diff 0 (0 ppm), Formula C11H5N4OSi2" +279.109739 33.0 "Theoretical m/z 279.109739, Mass diff 0.109 (0 ppm), Formula C11H19N4OSi2" +280.117564 372.0 "Theoretical m/z 280.117564, Mass diff 0.117 (0 ppm), Formula C11H20N4OSi2" + +NAME: M000606_A182009-101-xxx_NA_1806_PRED_VAR5_ALK_similar to Fructose Derivate +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1806 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +89.023324 11.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +101.023322 61.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 104.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +116.010408 32.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 52.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 103.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033889 46.0 "Theoretical m/z 131.033889, Mass diff 0.034 (258.69 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-5H]+, Rule of HR True" +133.013152 95.0 "Theoretical m/z 133.013152, Mass diff 0.013 (98.89 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-5H]+, Rule of HR True" +141.018784 15.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 39.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +157.050084 32.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +169.070661 16.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)C(O)C(O)(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +189.018784 86.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 67.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 10.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 26.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 32.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 794.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 13.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 33.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 13.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 25.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +231.029348 42.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 16.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +257.044998 54.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +265.050084 16.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +271.060648 10.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +291.086863 20.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 58.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +303.086863 20.0 "Theoretical m/z 303.086863, Mass diff 0.086 (0 ppm), Formula C16H15O6" +305.138899 40.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +319.154549 60.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +321.076299 26.0 "Theoretical m/z 321.076299, Mass diff 0.076 (0 ppm), Formula C19H13O5" +345.001205 12.0 "Theoretical m/z 345.001205, Mass diff 0.001 (0 ppm), Formula C21H9Si3" +347.001189 22.0 "Theoretical m/z 347.001189, Mass diff 0.001 (0 ppm), Formula C18H7O6Si" +360.999261 14.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +434.999655 15.0 "Theoretical m/z 434.999655, Mass diff -0.001 (0 ppm), Formula C19H15O5Si4" +436.997317 325.0 "Theoretical m/z 436.997317, Mass diff -0.003 (0 ppm), Formula C18H17O4Si5" +439.869377 16.0 "Theoretical m/z 439.869377, Mass diff -0.131 (0 ppm), Formula C21O3Si5" + +NAME: M000999_A182015-101-xxx_NA_1821,46_TRUE_VAR5_ALK_Serine, O-phospho- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1821.46 +PRECURSORMZ: 473.803451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H40NO6PSi4 +INCHIKEY: BZQFBWGGLXLEPQ-REOHCLBHSA-N +INCHI: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)O)N)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 79 +70.028741 194.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 209.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 75.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +76.978692 132.0 "Theoretical m/z 76.978692, Mass diff 0.021 (276.72 ppm), SMILES O=POC, Annotation [CH5O2P-3H]+, Rule of HR True" +81.981431 10.0 "Theoretical m/z 81.981431, Mass diff 0.019 (226.45 ppm), SMILES O=P(O)O, Annotation [H3O3P]+, Rule of HR False" +82.989256 17.0 "Theoretical m/z 82.989256, Mass diff 0.011 (129.45 ppm), SMILES O=P(O)O, Annotation [H3O3P+H]+, Rule of HR True" +84.044939 43.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +85.015827 44.0 "Theoretical m/z 85.015827, Mass diff 0.016 (186.2 ppm), SMILES O=CC(N)CO, Annotation [C3H7NO2-4H]+, Rule of HR False" +86.023652 90.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=CC(N)CO, Annotation [C3H7NO2-3H]+, Rule of HR True" +88.039302 98.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-H]+, Rule of HR True" +91.038969 26.0 "Theoretical m/z 91.038969, Mass diff 0.039 (428.23 ppm), SMILES O=C(O)CCO, Annotation [C3H6O3+H]+, Rule of HR True" +92.973611 11.0 "Theoretical m/z 92.973611, Mass diff 0.026 (283.75 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True" +97.97635 54.0 "Theoretical m/z 97.97635, Mass diff 0.024 (241.33 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P]+, Rule of HR False" +100.052429 600.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.026396 86.0 "Theoretical m/z 103.026396, Mass diff 0.026 (256.27 ppm), SMILES O=C(O)C(N)CO, Annotation [C3H7NO3-2H]+, Rule of HR False" +104.973609 39.0 "Theoretical m/z 104.973609, Mass diff 0.026 (251.34 ppm), SMILES O=P(O)OCC, Annotation [C2H7O3P-5H]+, Rule of HR True" +106.989259 19.0 "Theoretical m/z 106.989259, Mass diff 0.011 (100.38 ppm), SMILES O=P(O)OCC, Annotation [C2H7O3P-3H]+, Rule of HR True" +112.999823 36.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.055503 354.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +116.047344 412.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +119.013304 54.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +120.992336 38.0 "Theoretical m/z 120.992336, Mass diff 0.008 (63.34 ppm), SMILES O=P(O)OCCN, Annotation [C2H8NO3P-4H]+, Rule of HR False" +122.98417 15.0 "Theoretical m/z 122.98417, Mass diff 0.016 (128.7 ppm), SMILES O=P(O)(O)OCC, Annotation [C2H7O4P-3H]+, Rule of HR True" +128.034768 12.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.03404 39.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.976686 105.0 "Theoretical m/z 130.976686, Mass diff 0.023 (177.97 ppm), SMILES O=CC(N)COP=O, Annotation [C3H8NO3P-6H]+, Rule of HR False" +132.96852 440.0 "Theoretical m/z 132.96852, Mass diff 0.031 (236.69 ppm), SMILES O=C(O)CCOP=O, Annotation [C3H7O4P-5H]+, Rule of HR True" +134.98417 139.0 "Theoretical m/z 134.98417, Mass diff 0.016 (117.26 ppm), SMILES O=C(O)CCOP=O, Annotation [C3H7O4P-3H]+, Rule of HR True" +136.99982 56.0 "Theoretical m/z 136.99982, Mass diff 0 (1.31 ppm), SMILES O=C(O)CCOP=O, Annotation [C3H7O4P-H]+, Rule of HR True" +142.02638 18.0 "Theoretical m/z 142.02638, Mass diff 0.026 (185.78 ppm), SMILES O=P(O)(O)OCCN, Annotation [C2H8NO4P+H]+, Rule of HR True" +143.037114 20.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +144.021129 171.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +149.99508 10.0 "Theoretical m/z 149.99508, Mass diff 0.005 (32.8 ppm), SMILES O=C(O)C(N)COP=O, Annotation [C3H8NO4P-3H]+, Rule of HR True" +150.979089 44.0 "Theoretical m/z 150.979089, Mass diff 0.021 (138.48 ppm), SMILES O=C(O)CCOP(=O)O, Annotation [C3H7O5P-3H]+, Rule of HR True" +158.036779 11.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.029348 18.0 "Theoretical m/z 159.029348, Mass diff 0.029 (0 ppm), Formula C6H7O5" +163.039519 19.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.018784 17.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +166.997809 17.0 "Theoretical m/z 166.997809, Mass diff 0.002 (13.12 ppm), SMILES O=C(O)C(N)COP(=O)O, Annotation [C3H8NO5P-2H]+, Rule of HR False" +172.076239 52.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +177.018784 13.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 17.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +181.050084 68.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +183.029348 27.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +188.032088 210.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +191.034434 68.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 82.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.029348 90.0 "Theoretical m/z 195.029348, Mass diff 0.029 (0 ppm), Formula C9H7O5" +205.013698 15.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +207.065734 110.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +210.06808 14.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +211.024263 299.0 "Theoretical m/z 211.024263, Mass diff 0.024 (0 ppm), Formula C9H7O6" +216.000311 261.0 "Theoretical m/z 216.000311, Mass diff 0 (0 ppm), Formula C14H3NP" +218.118104 197.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.081384 22.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +225.039913 83.0 "Theoretical m/z 225.039913, Mass diff 0.039 (0 ppm), Formula C10H9O6" +227.034434 62.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +231.029348 13.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +232.073559 253.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +241.050084 23.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.029348 13.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +252.159969 10.0 "Theoretical m/z 252.159969, Mass diff 0.159 (0 ppm), Formula C14H22NO3" +268.037173 21.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +283.001174 46.0 "Theoretical m/z 283.001174, Mass diff 0.001 (0 ppm), Formula C10H12O4PSi2" +285.039913 34.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +297.999595 45.0 "Theoretical m/z 297.999595, Mass diff -0.001 (0 ppm), Formula C12H12NOSi4" +299.001189 1000.0 "Theoretical m/z 299.001189, Mass diff 0.001 (0 ppm), Formula C14H7O6Si" +302.003846 34.0 "Theoretical m/z 302.003846, Mass diff 0.003 (0 ppm), Formula C13H9NO4PSi" +312.999261 13.0 "Theoretical m/z 312.999261, Mass diff -0.001 (0 ppm), Formula C13H13O2Si4" +314.003846 68.0 "Theoretical m/z 314.003846, Mass diff 0.003 (0 ppm), Formula C14H9NO4PSi" +314.999655 302.0 "Theoretical m/z 314.999655, Mass diff -0.001 (0 ppm), Formula C9H15O5Si4" +318.001902 10.0 "Theoretical m/z 318.001902, Mass diff 0.001 (0 ppm), Formula C9H13NO6PSi2" +328.001099 95.0 "Theoretical m/z 328.001099, Mass diff 0.001 (0 ppm), Formula C15H7NO6P" +340.001508 13.0 "Theoretical m/z 340.001508, Mass diff 0.001 (0 ppm), Formula C15H11NO3PSi2" +355.001583 39.0 "Theoretical m/z 355.001583, Mass diff 0.001 (0 ppm), Formula C15H16OPSi4" +355.999564 878.0 "Theoretical m/z 355.999564, Mass diff -0.001 (0 ppm), Formula C11H15NO5PSi3" +358.999229 40.0 "Theoretical m/z 358.999229, Mass diff -0.001 (0 ppm), Formula C11H16O6PSi3" +430.018355 11.0 "Theoretical m/z 430.018355, Mass diff 0.018 (0 ppm), Formula C13H21NO6PSi4" +458.049655 23.0 "Theoretical m/z 458.049655, Mass diff 0.049 (0 ppm), Formula C15H25NO6PSi4" + +NAME: M000865_A182016-101-xxx_NA_1828,85_TRUE_VAR5_ALK_Homogentisic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1828.85 +PRECURSORMZ: 384.696451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H32O4Si3 +INCHIKEY: IGMNYECMUMZDDF-UHFFFAOYSA-N +INCHI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +SMILES: C1=CC(=C(C=C1O)CC(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 91 +70.005479 68.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 77.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 193.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 209.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 379.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.0626 18.0 "Theoretical m/z 80.0626, Mass diff 0.062 (0 ppm), Formula C6H8" +81.03404 61.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 153.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 84.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 72.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-5H]+, Rule of HR True" +89.038575 147.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 392.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +94.041314 17.0 "Theoretical m/z 94.041314, Mass diff 0.041 (439.51 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O]+, Rule of HR False" +95.049139 131.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 86.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 47.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023869 34.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +102.04695 60.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 255.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.033494 309.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=CC=1C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 100.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=CC=1C, Annotation [C7H8O-H]+, Rule of HR True" +109.028408 82.0 "Theoretical m/z 109.028408, Mass diff 0.028 (260.62 ppm), SMILES OC=1C=CC(O)=CC=1, Annotation [C6H6O2-H]+, Rule of HR True" +111.044058 191.0 "Theoretical m/z 111.044058, Mass diff 0.044 (396.92 ppm), SMILES OC=1C=CC(O)=CC=1, Annotation [C6H6O2+H]+, Rule of HR True" +115.017844 181.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES O=CCC=1C=CC=CC=1, Annotation [C8H8O-5H]+, Rule of HR True" +117.033494 202.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES O=CCC=1C=CC=CC=1, Annotation [C8H8O-3H]+, Rule of HR True" +119.049144 296.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES O=CCC=1C=CC=CC=1, Annotation [C8H8O-H]+, Rule of HR True" +121.064794 125.0 "Theoretical m/z 121.064794, Mass diff 0.065 (535.49 ppm), SMILES O=CCC=1C=CC=CC=1, Annotation [C8H8O+H]+, Rule of HR True" +123.044056 42.0 "Theoretical m/z 123.044056, Mass diff 0.044 (358.18 ppm), SMILES OC=1C=CC(O)=C(C=1)C, Annotation [C7H8O2-H]+, Rule of HR True" +125.059706 18.0 "Theoretical m/z 125.059706, Mass diff 0.06 (477.65 ppm), SMILES OC=1C=CC(O)=C(C=1)C, Annotation [C7H8O2+H]+, Rule of HR True" +127.039519 14.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.03404 30.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +131.034434 218.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028406 608.0 "Theoretical m/z 133.028406, Mass diff 0.028 (213.58 ppm), SMILES O=CCC=1C=CC=CC=1(O), Annotation [C8H8O2-3H]+, Rule of HR True" +135.044056 249.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES O=CCC=1C=CC=CC=1(O), Annotation [C8H8O2-H]+, Rule of HR True" +138.031694 11.0 "Theoretical m/z 138.031694, Mass diff 0.031 (0 ppm), Formula C7H6O3" +141.018784 28.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 47.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 71.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.031149 74.0 "Theoretical m/z 150.031149, Mass diff 0.031 (207.66 ppm), SMILES O=CCC=1C=C(O)C=CC=1(O), Annotation [C8H8O3-2H]+, Rule of HR False" +151.038974 141.0 "Theoretical m/z 151.038974, Mass diff 0.039 (258.11 ppm), SMILES O=CCC=1C=C(O)C=CC=1(O), Annotation [C8H8O3-H]+, Rule of HR True" +155.034434 15.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 20.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +159.044604 29.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +161.023869 157.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 428.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +166.026609 23.0 "Theoretical m/z 166.026609, Mass diff 0.026 (0 ppm), Formula C8H6O4" +167.034434 35.0 "Theoretical m/z 167.034434, Mass diff 0.034 (0 ppm), Formula C8H7O4" +173.060255 10.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 44.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 204.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 170.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +181.050084 51.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +189.018784 16.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 125.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.050084 229.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +196.052429 23.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +205.050084 19.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +207.065734 112.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 113.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +217.050084 10.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +218.996513 24.0 "Theoretical m/z 218.996513, Mass diff -0.004 (0 ppm), Formula C5H11O4Si3" +221.081384 63.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 102.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +225.055169 62.0 "Theoretical m/z 225.055169, Mass diff 0.055 (0 ppm), Formula C14H9O3" +233.005881 22.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +235.000402 65.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +237.055169 578.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +240.042259 25.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +247.075905 10.0 "Theoretical m/z 247.075905, Mass diff 0.075 (0 ppm), Formula C17H11O2" +249.000796 74.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +251.107205 176.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +251.984744 560.0 "Theoretical m/z 251.984744, Mass diff -0.016 (0 ppm), Formula C17O3" +255.065734 28.0 "Theoretical m/z 255.065734, Mass diff 0.065 (0 ppm), Formula C15H11O4" +263.16472 10.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +265.050084 110.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +267.065734 282.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +281.081384 39.0 "Theoretical m/z 281.081384, Mass diff 0.081 (0 ppm), Formula C17H13O4" +295.956585 29.0 "Theoretical m/z 295.956585, Mass diff -0.044 (0 ppm), Formula C17O4Si" +297.001205 92.0 "Theoretical m/z 297.001205, Mass diff 0.001 (0 ppm), Formula C17H9Si3" +309.003937 10.0 "Theoretical m/z 309.003937, Mass diff 0.003 (0 ppm), Formula C15H9O4Si2" +311.001599 13.0 "Theoretical m/z 311.001599, Mass diff 0.001 (0 ppm), Formula C14H11O3Si3" +311.933512 80.0 "Theoretical m/z 311.933512, Mass diff -0.067 (0 ppm), Formula C16O4Si2" +312.996119 105.0 "Theoretical m/z 312.996119, Mass diff -0.004 (0 ppm), Formula C17H9OSi3" +315.910438 16.0 "Theoretical m/z 315.910438, Mass diff -0.09 (0 ppm), Formula C14O4Si3" +323.933512 16.0 "Theoretical m/z 323.933512, Mass diff -0.067 (0 ppm), Formula C17O4Si2" +325.017249 81.0 "Theoretical m/z 325.017249, Mass diff 0.017 (0 ppm), Formula C15H13O3Si3" +339.910438 39.0 "Theoretical m/z 339.910438, Mass diff -0.09 (0 ppm), Formula C16O4Si3" +341.012163 833.0 "Theoretical m/z 341.012163, Mass diff 0.012 (0 ppm), Formula C15H13O4Si3" +369.043464 91.0 "Theoretical m/z 369.043464, Mass diff 0.043 (0 ppm), Formula C17H17O4Si3" +383.153014 115.0 "Theoretical m/z 383.153014, Mass diff 0.152 (0 ppm), Formula C17H31O4Si3" +384.160839 1000.0 "Theoretical m/z 384.160839, Mass diff 0.16 (0 ppm), Formula C17H32O4Si3" + +NAME: M000864_A182021-101-xxx_NA_1823,79_TRUE_VAR5_ALK_Acetic acid, 3,4-dihydroxyphenyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1823.79 +PRECURSORMZ: 384.696451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H32O4Si3 +INCHIKEY: CFFZDZCDUFSOFZ-UHFFFAOYSA-N +INCHI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) +SMILES: C1=CC(=C(C=C1CC(=O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +71.999453 21.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 19.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 24.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.038575 11.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 23.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +103.01839 25.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +104.025669 96.0 "Theoretical m/z 104.025669, Mass diff 0.026 (246.82 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-4H]+, Rule of HR False" +115.017844 17.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES O=CCC1=CC=CC=C1, Annotation [C8H8O-5H]+, Rule of HR True" +117.033494 21.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES O=CCC1=CC=CC=C1, Annotation [C8H8O-3H]+, Rule of HR True" +119.049144 45.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES O=CCC1=CC=CC=C1, Annotation [C8H8O-H]+, Rule of HR True" +131.034434 28.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028406 55.0 "Theoretical m/z 133.028406, Mass diff 0.028 (213.58 ppm), SMILES O=CCC1=CC=C(O)C=C1, Annotation [C8H8O2-3H]+, Rule of HR True" +135.044056 28.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES O=CCC1=CC=C(O)C=C1, Annotation [C8H8O2-H]+, Rule of HR True" +150.031149 21.0 "Theoretical m/z 150.031149, Mass diff 0.031 (207.66 ppm), SMILES O=CCC=1C=CC(O)=C(O)C=1, Annotation [C8H8O3-2H]+, Rule of HR False" +161.023869 14.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 38.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +177.018784 22.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +178.026609 32.0 "Theoretical m/z 178.026609, Mass diff 0.026 (0 ppm), Formula C9H6O4" +179.034434 1000.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +193.050084 36.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +207.065734 12.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 27.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +223.039519 12.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +225.055169 20.0 "Theoretical m/z 225.055169, Mass diff 0.055 (0 ppm), Formula C14H9O3" +237.055169 198.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +251.107205 17.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.050084 26.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +265.050084 33.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +267.065734 364.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +281.081384 28.0 "Theoretical m/z 281.081384, Mass diff 0.081 (0 ppm), Formula C17H13O4" +339.910438 22.0 "Theoretical m/z 339.910438, Mass diff -0.09 (0 ppm), Formula C16O4Si3" +369.043464 29.0 "Theoretical m/z 369.043464, Mass diff 0.043 (0 ppm), Formula C17H17O4Si3" +383.153014 20.0 "Theoretical m/z 383.153014, Mass diff 0.152 (0 ppm), Formula C17H31O4Si3" +384.160839 208.0 "Theoretical m/z 384.160839, Mass diff 0.16 (0 ppm), Formula C17H32O4Si3" + +NAME: M001193_A182025-101-xxx_NA_1824,3_TRUE_VAR5_ALK_beta-D-Allose (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1824.3 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: WQZGKKKJIJFFOK-QZABAPFNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 +SMILES: C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 44 +70.00493 18.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 20.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 74.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 27.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +77.023319 27.0 "Theoretical m/z 77.023319, Mass diff 0.023 (302.84 ppm), SMILES OCC(O)O, Annotation [C2H6O3-H]+, Rule of HR True" +81.03404 35.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.012753 14.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 20.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 24.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 66.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 10.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.044059 21.0 "Theoretical m/z 99.044059, Mass diff 0.044 (445.04 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-5H]+, Rule of HR True" +101.023322 93.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 221.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 13.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.008219 17.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.02332 21.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 26.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 42.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 142.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 12.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 189.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 92.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 171.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 14.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.070819 64.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +155.034434 16.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 23.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 11.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 24.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +175.039519 13.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 12.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 122.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 597.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 27.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 24.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +217.050084 336.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 18.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 19.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 13.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 18.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +291.086863 14.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 18.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" + +NAME: M000835_A183001-101-xxx_NA_1814,97_TRUE_VAR5_ALK_Arginine [-NH3] (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1814.97 +PRECURSORMZ: 373.721451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H35N3O2Si3 +INCHIKEY: ODKSFYDXXFIFQN-BYPYZUCNSA-N +INCHI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +SMILES: C(C[C@@H](C(=O)[O-])N)C[NH+]=C(N)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +70.00493 260.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +84.020578 104.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +87.031482 14.0 "Theoretical m/z 87.031482, Mass diff 0.031 (361.87 ppm), SMILES O=C([O-])C(N)C, Annotation [C3H6NO2-H]+, Rule of HR True" +90.115148 24.0 "Theoretical m/z 90.115148, Mass diff 0.115 (1279.43 ppm), SMILES NCCCC[N+], Annotation [C4H13N2+H]+, Rule of HR True" +95.060373 12.0 "Theoretical m/z 95.060373, Mass diff 0.06 (635.51 ppm), SMILES NC=[N+]CCCC, Annotation [C5H13N2-6H]+, Rule of HR False" +98.036233 32.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +99.044058 109.0 "Theoretical m/z 99.044058, Mass diff 0.044 (445.03 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-2H]+, Rule of HR False" +100.051883 160.0 "Theoretical m/z 100.051883, Mass diff 0.052 (518.83 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-H]+, Rule of HR True" +102.067533 80.0 "Theoretical m/z 102.067533, Mass diff 0.068 (662.09 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2+H]+, Rule of HR True" +112.086926 15.0 "Theoretical m/z 112.086926, Mass diff 0.087 (776.12 ppm), SMILES NC(N)=[N+]CCCC, Annotation [C5H14N3-4H]+, Rule of HR False" +113.094751 21.0 "Theoretical m/z 113.094751, Mass diff 0.095 (838.5 ppm), SMILES NC(N)=[N+]CCCC, Annotation [C5H14N3-3H]+, Rule of HR True" +114.054953 37.0 "Theoretical m/z 114.054953, Mass diff 0.055 (482.04 ppm), SMILES O=C([O-])C(N)CCC, Annotation [C5H10NO2-2H]+, Rule of HR False" +115.062778 80.0 "Theoretical m/z 115.062778, Mass diff 0.063 (545.9 ppm), SMILES O=C([O-])C(N)CCC, Annotation [C5H10NO2-H]+, Rule of HR True" +117.078428 42.0 "Theoretical m/z 117.078428, Mass diff 0.078 (670.33 ppm), SMILES O=C([O-])C(N)CCC, Annotation [C5H10NO2+H]+, Rule of HR True" +125.047131 13.0 "Theoretical m/z 125.047131, Mass diff 0.047 (377.05 ppm), SMILES O=C([O-])CCCC[N+]=C, Annotation [C6H11NO2-4H]+, Rule of HR False" +126.054956 14.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=C([O-])CCCC[N+]=C, Annotation [C6H11NO2-3H]+, Rule of HR True" +127.062781 57.0 "Theoretical m/z 127.062781, Mass diff 0.063 (494.34 ppm), SMILES O=C([O-])CCCC[N+]=C, Annotation [C6H11NO2-2H]+, Rule of HR False" +130.121296 31.0 "Theoretical m/z 130.121296, Mass diff 0.121 (933.04 ppm), SMILES NC(N)=[N+]CCCCN, Annotation [C5H15N4-H]+, Rule of HR True" +131.081501 41.0 "Theoretical m/z 131.081501, Mass diff 0.082 (622.14 ppm), SMILES O=C([O-])C(N)CCC[N+], Annotation [C5H12N2O2-H]+, Rule of HR True" +133.097151 63.0 "Theoretical m/z 133.097151, Mass diff 0.097 (730.46 ppm), SMILES O=C([O-])C(N)CCC[N+], Annotation [C5H12N2O2+H]+, Rule of HR True" +139.075905 18.0 "Theoretical m/z 139.075905, Mass diff 0.075 (0 ppm), Formula C8H11O2" +140.058026 69.0 "Theoretical m/z 140.058026, Mass diff 0.058 (414.47 ppm), SMILES O=C([O-])CCCC[N+]=CN, Annotation [C6H12N2O2-4H]+, Rule of HR False" +141.065851 168.0 "Theoretical m/z 141.065851, Mass diff 0.066 (467.03 ppm), SMILES O=C([O-])CCCC[N+]=CN, Annotation [C6H12N2O2-3H]+, Rule of HR True" +142.073676 409.0 "Theoretical m/z 142.073676, Mass diff 0.074 (518.84 ppm), SMILES O=C([O-])CCCC[N+]=CN, Annotation [C6H12N2O2-2H]+, Rule of HR False" +154.065674 29.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +155.073499 44.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.068748 48.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +157.08457 1000.0 "Theoretical m/z 157.08457, Mass diff 0.085 (538.66 ppm), SMILES O=C([O-])CCCC[N+]=C(N)N, Annotation [C6H13N3O2-2H]+, Rule of HR False" +167.060923 17.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +168.068748 19.0 "Theoretical m/z 168.068748, Mass diff 0.068 (0 ppm), Formula C11H8N2" +170.060589 18.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +171.08099 54.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.076239 62.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +187.075905 30.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +199.075905 32.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +215.118438 16.0 "Theoretical m/z 215.118438, Mass diff 0.118 (0 ppm), Formula C13H15N2O" +216.001799 29.0 "Theoretical m/z 216.001799, Mass diff 0.001 (0 ppm), Formula C12H2N3Si" +218.092952 41.0 "Theoretical m/z 218.092952, Mass diff 0.092 (0 ppm), Formula C11H12N3O2" +240.001799 18.0 "Theoretical m/z 240.001799, Mass diff 0.001 (0 ppm), Formula C14H2N3Si" +244.133754 34.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +255.999854 373.0 "Theoretical m/z 255.999854, Mass diff -0.001 (0 ppm), Formula C10H6N3O2Si2" +259.003543 15.0 "Theoretical m/z 259.003543, Mass diff 0.003 (0 ppm), Formula C15H7OSi2" +267.999854 10.0 "Theoretical m/z 267.999854, Mass diff -0.001 (0 ppm), Formula C11H6N3O2Si2" +358.086331 10.0 "Theoretical m/z 358.086331, Mass diff 0.086 (0 ppm), Formula C15H20N3O2Si3" +373.203707 16.0 "Theoretical m/z 373.203707, Mass diff 0.203 (0 ppm), Formula C15H35N3O2Si3" + +NAME: M001002_A183004-101-xxx_NA_1812,71_TRUE_VAR5_ALK_Benzoic acid, 3,4-dihydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1812.71 +PRECURSORMZ: 370.669451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H30O4Si3 +INCHIKEY: YQUVCSBJEUQKSH-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) +SMILES: C1=CC(=C(C=C1C(=O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 56 +70.005479 43.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 45.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 93.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 86.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 272.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +81.03404 20.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 63.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +86.01565 21.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +87.023475 172.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.023869 76.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.017839 64.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 51.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 32.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 23.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +98.10955 26.0 "Theoretical m/z 98.10955, Mass diff 0.109 (0 ppm), Formula C7H14" +99.008219 51.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.002189 28.0 "Theoretical m/z 101.002189, Mass diff 0.002 (21.67 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-5H]+, Rule of HR True" +103.017839 116.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-3H]+, Rule of HR True" +105.033489 90.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +107.049139 30.0 "Theoretical m/z 107.049139, Mass diff 0.049 (459.24 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O+H]+, Rule of HR True" +109.028408 30.0 "Theoretical m/z 109.028408, Mass diff 0.028 (260.62 ppm), SMILES OC=1C=CC=CC=1(O), Annotation [C6H6O2-H]+, Rule of HR True" +114.06808 22.0 "Theoretical m/z 114.06808, Mass diff 0.068 (0 ppm), Formula C6H10O2" +115.039519 59.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 74.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.012758 38.0 "Theoretical m/z 119.012758, Mass diff 0.013 (107.21 ppm), SMILES O=CC1=CC=C(O)C=C1, Annotation [C7H6O2-3H]+, Rule of HR True" +120.020583 40.0 "Theoretical m/z 120.020583, Mass diff 0.021 (171.52 ppm), SMILES O=CC1=CC=C(O)C=C1, Annotation [C7H6O2-2H]+, Rule of HR False" +123.044058 15.0 "Theoretical m/z 123.044058, Mass diff 0.044 (358.19 ppm), SMILES O=CC1=CC=C(O)C=C1, Annotation [C7H6O2+H]+, Rule of HR True" +125.023869 11.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +126.031694 93.0 "Theoretical m/z 126.031694, Mass diff 0.031 (0 ppm), Formula C6H6O3" +131.034434 26.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.028954 64.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 33.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +137.023319 123.0 "Theoretical m/z 137.023319, Mass diff 0.023 (170.21 ppm), SMILES O=CC=1C=CC(O)=C(O)C=1, Annotation [C7H6O3-H]+, Rule of HR True" +143.070819 25.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 10.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +151.003134 14.0 "Theoretical m/z 151.003134, Mass diff 0.003 (0 ppm), Formula C7H3O4" +155.033888 13.0 "Theoretical m/z 155.033888, Mass diff 0.034 (218.63 ppm), SMILES O=C(O)C=1C=CC(O)=C(O)C=1, Annotation [C7H6O4+H]+, Rule of HR True" +163.039519 29.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +165.018784 116.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +169.050084 14.0 "Theoretical m/z 169.050084, Mass diff 0.05 (0 ppm), Formula C8H9O4" +170.057909 73.0 "Theoretical m/z 170.057909, Mass diff 0.057 (0 ppm), Formula C8H10O4" +174.031694 17.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +179.034434 51.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +192.0 13.0 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.050084 1000.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +205.050084 46.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +209.060255 18.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +217.050084 64.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +223.039519 90.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +236.08373 15.0 "Theoretical m/z 236.08373, Mass diff 0.083 (0 ppm), Formula C16H12O2" +267.065734 34.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +281.009022 51.0 "Theoretical m/z 281.009022, Mass diff 0.008 (0 ppm), Formula C14H9O3Si2" +311.001599 112.0 "Theoretical m/z 311.001599, Mass diff 0.001 (0 ppm), Formula C14H11O3Si3" +331.027814 10.0 "Theoretical m/z 331.027814, Mass diff 0.027 (0 ppm), Formula C14H15O4Si3" +355.027814 118.0 "Theoretical m/z 355.027814, Mass diff 0.027 (0 ppm), Formula C16H15O4Si3" +370.145189 178.0 "Theoretical m/z 370.145189, Mass diff 0.145 (0 ppm), Formula C16H30O4Si3" + +NAME: M000622_A184007-101-xxx_NA_1830,22_TRUE_VAR5_ALK_Tagatose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1830.22 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-VANKVMQKSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 +SMILES: C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +87.007674 13.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +88.015499 14.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 142.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 23.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 29.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 10.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 25.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 148.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 98.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 54.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 185.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 13.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 20.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 13.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 21.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 21.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 40.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 44.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 18.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 10.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 117.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 52.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 21.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 30.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 49.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 16.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 641.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 16.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 17.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 14.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +263.055563 13.0 "Theoretical m/z 263.055563, Mass diff 0.055 (0 ppm), Formula C13H11O6" +277.050084 48.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +307.118163 194.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +335.001189 12.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 23.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000817_A184020-101-xxx_NA_1854,69_TRUE_VAR5_ALK_Hippuric acid (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1854.69 +PRECURSORMZ: 251.357451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO3Si +INCHIKEY: QIAFMBKCNZACKA-UHFFFAOYSA-N +INCHI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 18 +72.044939 35.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.039305 55.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 684.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.023655 16.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-H]+, Rule of HR True" +87.03148 18.0 "Theoretical m/z 87.03148, Mass diff 0.031 (361.83 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2]+, Rule of HR False" +91.01839 12.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +103.026398 14.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +104.034223 30.0 "Theoretical m/z 104.034223, Mass diff 0.034 (329.07 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3+H]+, Rule of HR True" +105.033489 1000.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +116.047344 16.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 25.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +134.060047 17.0 "Theoretical m/z 134.060047, Mass diff 0.06 (448.11 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-H]+, Rule of HR True" +163.062775 11.0 "Theoretical m/z 163.062775, Mass diff 0.063 (385.13 ppm), SMILES O=CCNC(=O)C1=CC=CC=C1, Annotation [C9H9NO2]+, Rule of HR False" +177.055169 13.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +190.062994 43.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +192.102454 13.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +206.118104 372.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +235.980394 42.0 "Theoretical m/z 235.980394, Mass diff -0.02 (0 ppm), Formula C12H2NO3Si" + +NAME: M000817_A184021-101-xxx_NA_1805,41_TRUE_VAR5_ALK_Hippuric acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1805.41 +PRECURSORMZ: 323.540451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H25NO3Si2 +INCHIKEY: QIAFMBKCNZACKA-UHFFFAOYSA-N +INCHI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 31 +72.044939 22.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.039305 31.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 250.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.023655 16.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-H]+, Rule of HR True" +89.023869 32.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.01839 373.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +100.052429 10.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.026398 35.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +105.033489 1000.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" +116.047344 47.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.03404 77.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +131.04969 13.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.052222 37.0 "Theoretical m/z 133.052222, Mass diff 0.052 (392.64 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-2H]+, Rule of HR False" +135.067872 13.0 "Theoretical m/z 135.067872, Mass diff 0.068 (502.75 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO]+, Rule of HR False" +144.021129 10.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 10.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +162.05495 11.0 "Theoretical m/z 162.05495, Mass diff 0.055 (339.2 ppm), SMILES O=CCNC(=O)C1=CC=CC=C1, Annotation [C9H9NO2-H]+, Rule of HR True" +163.062775 23.0 "Theoretical m/z 163.062775, Mass diff 0.063 (385.13 ppm), SMILES O=CCNC(=O)C1=CC=CC=C1, Annotation [C9H9NO2]+, Rule of HR False" +177.055169 27.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +178.062994 59.0 "Theoretical m/z 178.062994, Mass diff 0.062 (0 ppm), Formula C10H10O3" +190.062994 30.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +192.102454 27.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +204.066068 41.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +206.118104 211.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +218.118104 10.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +233.005881 58.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +278.009357 12.0 "Theoretical m/z 278.009357, Mass diff 0.009 (0 ppm), Formula C14H8NO2Si2" +279.988621 32.0 "Theoretical m/z 279.988621, Mass diff -0.012 (0 ppm), Formula C13H6NO3Si2" +308.019921 33.0 "Theoretical m/z 308.019921, Mass diff 0.019 (0 ppm), Formula C15H10NO3Si2" +322.129472 21.0 "Theoretical m/z 322.129472, Mass diff 0.129 (0 ppm), Formula C15H24NO3Si2" +323.137297 22.0 "Theoretical m/z 323.137297, Mass diff 0.137 (0 ppm), Formula C15H25NO3Si2" + +NAME: M000480_A185004-101-xxx_NA_1845,77_TRUE_VAR5_ALK_Tetradecanoic acid (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1845.77 +PRECURSORMZ: 300.558451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H36O2Si +INCHIKEY: TUNFSRHWOTWDNC-UHFFFAOYSA-N +INCHI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +SMILES: CCCCCCCCCCCCCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 38 +70.077704 25.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 50.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +72.020583 53.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 83.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.039125 100.0 "Theoretical m/z 77.039125, Mass diff 0.039 (0 ppm), Formula C6H5" +79.054775 137.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 65.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 55.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 29.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +89.059706 27.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.01839 18.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 18.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 56.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 36.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +101.059703 16.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-H]+, Rule of HR True" +105.03404 34.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +109.028954 12.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.11683 19.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.075359 18.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2-H]+, Rule of HR True" +116.083184 67.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2]+, Rule of HR False" +117.091009 1000.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2+H]+, Rule of HR True" +121.028954 15.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +129.091007 424.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +131.106657 169.0 "Theoretical m/z 131.106657, Mass diff 0.107 (814.18 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2+H]+, Rule of HR True" +132.021129 346.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +143.106662 32.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +145.122312 180.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2+H]+, Rule of HR True" +155.179432 11.0 "Theoretical m/z 155.179432, Mass diff 0.179 (1157.62 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24-H]+, Rule of HR True" +157.122303 12.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2-H]+, Rule of HR True" +159.137953 19.0 "Theoretical m/z 159.137953, Mass diff 0.138 (867.63 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2+H]+, Rule of HR True" +171.210722 17.0 "Theoretical m/z 171.210722, Mass diff 0.211 (1232.29 ppm), SMILES CCCCCCCCCCCC, Annotation [C12H26+H]+, Rule of HR True" +185.226377 26.0 "Theoretical m/z 185.226377, Mass diff 0.226 (1223.66 ppm), SMILES CCCCCCCCCCCCC, Annotation [C13H28+H]+, Rule of HR True" +187.169264 14.0 "Theoretical m/z 187.169264, Mass diff 0.169 (905.15 ppm), SMILES O=C(O)CCCCCCCCCC, Annotation [C11H22O2+H]+, Rule of HR True" +201.184904 38.0 "Theoretical m/z 201.184904, Mass diff 0.185 (919.92 ppm), SMILES O=C(O)CCCCCCCCCCC, Annotation [C12H24O2+H]+, Rule of HR True" +241.010966 20.0 "Theoretical m/z 241.010966, Mass diff 0.01 (0 ppm), Formula C16H5OSi" +257.005881 17.0 "Theoretical m/z 257.005881, Mass diff 0.005 (0 ppm), Formula C16H5O2Si" +285.131081 298.0 "Theoretical m/z 285.131081, Mass diff 0.131 (0 ppm), Formula C17H21O2Si" +300.248457 16.0 "Theoretical m/z 300.248457, Mass diff 0.248 (0 ppm), Formula C17H36O2Si" + +NAME: M000629_A185007-101-xxx_NA_1838_TRUE_VAR5_ALK_Psicose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1838 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: BJHIKXHVCXFQLS-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 +SMILES: C(C(C(C(C(=O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 27 +87.007669 11.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +88.015494 11.0 "Theoretical m/z 88.015494, Mass diff 0.015 (176.07 ppm), SMILES O=C(CO)CO, Annotation [C3H6O3-2H]+, Rule of HR False" +89.023319 114.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(CO)CO, Annotation [C3H6O3-H]+, Rule of HR True" +100.015499 20.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 28.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +114.031147 20.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=C(C)CC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +117.018236 126.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +129.05462 82.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=C(C)CCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 44.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 143.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 15.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +157.050084 17.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 14.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=C(C)C(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 33.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 33.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 11.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 80.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 36.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 15.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 23.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 37.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 459.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +231.029348 12.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +277.050084 31.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +307.118163 133.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +363.998045 16.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000541_A185011-101-xxx_NA_1882,74_TRUE_VAR5_ALK_Caffeine +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1882.74 +PRECURSORMZ: 194.193451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N4O2 +INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N +INCHI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 +SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 21 +69.992357 89.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +77.013425 15.0 "Theoretical m/z 77.013425, Mass diff 0.013 (174.35 ppm), SMILES N(=C)C(=C)NC, Annotation [C4H8N2-7H]+, Rule of HR True" +79.029077 32.0 "Theoretical m/z 79.029077, Mass diff 0.029 (368.06 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-3H]+, Rule of HR True" +80.013091 45.0 "Theoretical m/z 80.013091, Mass diff 0.013 (163.64 ppm), SMILES O=CC(=C)NC, Annotation [C4H7NO-5H]+, Rule of HR True" +81.044727 151.0 "Theoretical m/z 81.044727, Mass diff 0.045 (552.18 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True" +82.028741 649.0 "Theoretical m/z 82.028741, Mass diff 0.029 (350.5 ppm), SMILES O=CC(=C)NC, Annotation [C4H7NO-3H]+, Rule of HR True" +93.00834 20.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +94.039972 91.0 "Theoretical m/z 94.039972, Mass diff 0.04 (425.23 ppm), SMILES N1=CNC=C1NC, Annotation [C4H7N3-3H]+, Rule of HR True" +97.03964 33.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +107.023988 11.0 "Theoretical m/z 107.023988, Mass diff 0.024 (224.19 ppm), SMILES O=CC1=CN=CN1C, Annotation [C5H6N2O-3H]+, Rule of HR True" +108.05562 70.0 "Theoretical m/z 108.05562, Mass diff 0.056 (515 ppm), SMILES N1=CN(C=C1NC)C, Annotation [C5H9N3-3H]+, Rule of HR True" +109.039638 987.0 "Theoretical m/z 109.039638, Mass diff 0.04 (363.65 ppm), SMILES O=CC1=CN=CN1C, Annotation [C5H6N2O-H]+, Rule of HR True" +122.03489 22.0 "Theoretical m/z 122.03489, Mass diff 0.035 (285.99 ppm), SMILES O=CC=1NC=NC=1(NC), Annotation [C5H7N3O-3H]+, Rule of HR True" +124.050541 12.0 "Theoretical m/z 124.050541, Mass diff 0.051 (407.59 ppm), SMILES O=CC=1NC=NC=1(NC), Annotation [C5H7N3O-H]+, Rule of HR True" +136.050531 76.0 "Theoretical m/z 136.050531, Mass diff 0.051 (371.55 ppm), SMILES O=CC1=C(N=CN1C)NC, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.034555 110.0 "Theoretical m/z 137.034555, Mass diff 0.035 (252.22 ppm), SMILES O=C1C=CN(C(=O)N1C)C, Annotation [C6H8N2O2-3H]+, Rule of HR True" +150.0298 18.0 "Theoretical m/z 150.0298, Mass diff 0.03 (198.66 ppm), SMILES O=C1C(N)=CN(C(=O)N1C)C, Annotation [C6H9N3O2-5H]+, Rule of HR True" +165.040699 78.0 "Theoretical m/z 165.040699, Mass diff 0.041 (246.66 ppm), SMILES O=C2NC=1N=CNC=1C(=O)N2C, Annotation [C6H6N4O2-H]+, Rule of HR True" +174.030351 14.0 "Theoretical m/z 174.030351, Mass diff 0.03 (0 ppm), Formula C8H4N3O2" +193.072003 190.0 "Theoretical m/z 193.072003, Mass diff 0.072 (373.07 ppm), SMILES O=C(CNC)N(C(=O)N(C)CN=C)C, Annotation [C8H13N4O2-4H]+, Rule of HR False" +194.079819 1000.0 "Theoretical m/z 194.079819, Mass diff 0.08 (411.44 ppm), SMILES O=C2C1=C(N=CN1C)N(C(=O)N2C)C, Annotation [C8H10N4O2]+, Rule of HR False" + +NAME: M000606_A185012-101-xxx_NA_1830,06_PRED_VAR5_ALK_Fructose, D- (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1830.06 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 14 +103.038972 146.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +169.070661 15.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)C(O)C(O)(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +189.018784 137.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 96.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 46.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +217.050084 441.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +231.029348 53.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +257.044998 111.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +292.131074 64.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +305.138899 86.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 59.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +436.997317 565.0 "Theoretical m/z 436.997317, Mass diff -0.003 (0 ppm), Formula C18H17O4Si5" +439.869377 29.0 "Theoretical m/z 439.869377, Mass diff -0.131 (0 ppm), Formula C21O3Si5" + +NAME: M000670_A186004-101-xxx_NA_1854,25_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1854.25 +PRECURSORMZ: 476.914451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H44N2O4Si4 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +SMILES: CC(=O)N[C@@H](CCC(=O)N)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 51 +72.044391 32.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-H]+, Rule of HR True" +82.028739 12.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CCCCN, Annotation [C4H9NO-5H]+, Rule of HR True" +98.060037 10.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +100.039308 25.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +113.023324 72.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-3H]+, Rule of HR True" +116.034221 60.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +126.054956 120.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CCCCNC(=O)C, Annotation [C6H11NO2-3H]+, Rule of HR True" +128.034219 65.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CCCC(N)C(=O)O, Annotation [C5H9NO3-3H]+, Rule of HR True" +131.08151 77.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES O=CC(N)CCC(=O)N, Annotation [C5H10N2O2+H]+, Rule of HR True" +133.028954 66.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.073676 20.0 "Theoretical m/z 142.073676, Mass diff 0.074 (518.84 ppm), SMILES O=C(N)CCCNC(=O)C, Annotation [C6H12N2O2-2H]+, Rule of HR False" +144.065525 12.0 "Theoretical m/z 144.065525, Mass diff 0.066 (455.03 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-H]+, Rule of HR True" +150.031694 10.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +154.049875 13.0 "Theoretical m/z 154.049875, Mass diff 0.05 (323.86 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-3H]+, Rule of HR True" +155.045114 62.0 "Theoretical m/z 155.045114, Mass diff 0.045 (291.06 ppm), SMILES O=CNC(C=O)CCC(=O)N, Annotation [C6H10N2O3-3H]+, Rule of HR True" +156.029138 214.0 "Theoretical m/z 156.029138, Mass diff 0.029 (186.78 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-3H]+, Rule of HR True" +170.068594 113.0 "Theoretical m/z 170.068594, Mass diff 0.069 (403.5 ppm), SMILES O=CC(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O3-2H]+, Rule of HR False" +174.076078 15.0 "Theoretical m/z 174.076078, Mass diff 0.076 (437.23 ppm), SMILES O=CCCC(NC(=O)C)C(=O)O, Annotation [C7H11NO4+H]+, Rule of HR True" +182.073165 10.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 50.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +187.075905 11.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.079163 187.0 "Theoretical m/z 188.079163, Mass diff 0.079 (421.08 ppm), SMILES O=C(O)C(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O4]+, Rule of HR False" +190.062994 83.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +197.060255 31.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +200.001933 12.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.026609 39.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +203.034434 1000.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +206.118104 16.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +214.062994 26.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 27.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 276.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +221.081384 19.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 28.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +240.042259 23.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +242.057909 13.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +256.073559 26.0 "Theoretical m/z 256.073559, Mass diff 0.073 (0 ppm), Formula C15H12O4" +258.149404 75.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +269.081384 24.0 "Theoretical m/z 269.081384, Mass diff 0.081 (0 ppm), Formula C16H13O4" +271.097034 12.0 "Theoretical m/z 271.097034, Mass diff 0.096 (0 ppm), Formula C16H15O4" +272.165054 14.0 "Theoretical m/z 272.165054, Mass diff 0.165 (0 ppm), Formula C17H22NO2" +274.120509 33.0 "Theoretical m/z 274.120509, Mass diff 0.12 (0 ppm), Formula C16H18O4" +299.001599 11.0 "Theoretical m/z 299.001599, Mass diff 0.001 (0 ppm), Formula C13H11O3Si3" +304.003877 66.0 "Theoretical m/z 304.003877, Mass diff 0.003 (0 ppm), Formula C19H6NSi2" +318.999929 144.0 "Theoretical m/z 318.999929, Mass diff -0.001 (0 ppm), Formula C14H11N2Si4" +333.000323 16.0 "Theoretical m/z 333.000323, Mass diff 0 (0 ppm), Formula C11H13N2O3Si4" +345.000323 20.0 "Theoretical m/z 345.000323, Mass diff 0 (0 ppm), Formula C12H13N2O3Si4" +345.999595 45.0 "Theoretical m/z 345.999595, Mass diff -0.001 (0 ppm), Formula C16H12NOSi4" +371.001599 25.0 "Theoretical m/z 371.001599, Mass diff 0.001 (0 ppm), Formula C19H11O3Si3" +385.99451 29.0 "Theoretical m/z 385.99451, Mass diff -0.006 (0 ppm), Formula C18H12NO2Si4" +461.120439 26.0 "Theoretical m/z 461.120439, Mass diff 0.12 (0 ppm), Formula C19H29N2O4Si4" +476.237814 17.0 "Theoretical m/z 476.237814, Mass diff 0.237 (0 ppm), Formula C19H44N2O4Si4" + +NAME: M000622_A186006-101-xxx_NA_1850,86_TRUE_VAR5_ALK_Tagatose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1850.86 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-VANKVMQKSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1 +SMILES: C1[C@H]([C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 39 +85.028403 27.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +88.015499 48.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 146.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.999847 11.0 "Theoretical m/z 97.999847, Mass diff 0 (1.56 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-8H]+, Rule of HR False" +100.015497 19.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 38.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 12.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 78.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 107.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 77.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 40.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 108.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 12.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 29.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 11.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 24.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 17.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 23.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 42.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 19.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 123.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 56.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 18.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +202.026609 20.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +204.042259 36.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 59.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 10.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 652.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 15.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 18.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 12.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +262.120509 42.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +277.050084 61.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +307.118163 234.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +319.154549 13.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +333.000796 10.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +335.001189 19.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 52.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000629_A186007-101-xxx_NA_1849,82_TRUE_VAR5_ALK_Psicose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1849.82 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: BJHIKXHVCXFQLS-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 +SMILES: C(C(C(C(C(=O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +85.028403 12.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007669 11.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 146.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(CO)CO, Annotation [C3H6O3-H]+, Rule of HR True" +100.015499 22.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 31.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.023322 14.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=C(C)CC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031147 61.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=C(C)CC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +117.018236 124.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +129.05462 97.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=C(C)CCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 49.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 127.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 16.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 19.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 11.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=C(C)CC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 23.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 16.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=C(C)C(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 23.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 40.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 16.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 121.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 46.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 17.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +202.026609 17.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +204.042259 34.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 47.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 570.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 13.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 11.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +262.120509 30.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +277.050084 42.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +307.118163 181.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +335.001189 10.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 28.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000630_A186008-101-xxx_NA_1852,53_TRUE_VAR5_ALK_Sorbose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1852.53 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-IANNHFEVSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 +SMILES: C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +84.020578 23.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +87.007674 14.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 125.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 20.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 30.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 11.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 32.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 140.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 85.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 48.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 162.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 11.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 17.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 12.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 22.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 19.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 37.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 47.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 17.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 92.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 50.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 24.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 48.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 70.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 11.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 676.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 15.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 17.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 10.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +262.120509 20.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +263.055563 21.0 "Theoretical m/z 263.055563, Mass diff 0.055 (0 ppm), Formula C13H11O6" +277.050084 74.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 10.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +307.118163 316.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +335.001189 15.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 40.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M001011_A186011-101-xxx_NA_1800,39_TRUE_VAR5_ALK_Glycylglycine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1800.39 +PRECURSORMZ: 420.850451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40N2O3Si4 +INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N +INCHI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +SMILES: C(C(=O)NCC(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +70.028741 29.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 65.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.063116 11.0 "Theoretical m/z 76.063116, Mass diff 0.063 (830.47 ppm), SMILES O=C(N)C[N+], Annotation [C2H7N2O+H]+, Rule of HR True" +77.023869 12.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.008005 15.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +86.023655 365.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-H]+, Rule of HR True" +98.023652 13.0 "Theoretical m/z 98.023652, Mass diff 0.024 (241.35 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-3H]+, Rule of HR True" +100.039302 199.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-H]+, Rule of HR True" +103.026396 18.0 "Theoretical m/z 103.026396, Mass diff 0.026 (256.27 ppm), SMILES O=CNCC(=O)[O-], Annotation [C3H4NO3+H]+, Rule of HR True" +115.026394 13.0 "Theoretical m/z 115.026394, Mass diff 0.026 (229.51 ppm), SMILES O=C([O-])CNC(=O)C, Annotation [C4H6NO3-H]+, Rule of HR True" +116.058033 43.0 "Theoretical m/z 116.058033, Mass diff 0.058 (500.28 ppm), SMILES O=CCNC(=O)C[N+], Annotation [C4H9N2O2-H]+, Rule of HR True" +117.042044 50.0 "Theoretical m/z 117.042044, Mass diff 0.042 (359.35 ppm), SMILES O=C([O-])CNC(=O)C, Annotation [C4H6NO3+H]+, Rule of HR True" +129.03404 18.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 56.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 56.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.060774 72.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])CNC(=O)C[N+], Annotation [C4H8N2O3+H]+, Rule of HR True" +142.062994 22.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.021129 16.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 17.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 17.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 15.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.076239 40.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 1000.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 11.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +188.071154 12.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +204.066068 14.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +218.118104 13.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +248.165054 83.0 "Theoretical m/z 248.165054, Mass diff 0.165 (0 ppm), Formula C15H22NO2" +405.094224 53.0 "Theoretical m/z 405.094224, Mass diff 0.094 (0 ppm), Formula C16H25N2O3Si4" + +NAME: M001011_A186012-101-xxx_NA_1818,2_TRUE_VAR5_ALK_Glycylglycine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1818.2 +PRECURSORMZ: 348.667451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H32N2O3Si3 +INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N +INCHI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) +SMILES: C(C(=O)NCC(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 28 +70.028741 23.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 69.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.063116 20.0 "Theoretical m/z 76.063116, Mass diff 0.063 (830.47 ppm), SMILES O=C(N)C[N+], Annotation [C2H7N2O+H]+, Rule of HR True" +77.023869 20.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +84.008005 14.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +86.023655 487.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-H]+, Rule of HR True" +99.031477 10.0 "Theoretical m/z 99.031477, Mass diff 0.031 (317.95 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-2H]+, Rule of HR False" +100.039302 241.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-H]+, Rule of HR True" +102.054953 107.0 "Theoretical m/z 102.054953, Mass diff 0.055 (538.75 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2+H]+, Rule of HR True" +114.018569 18.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CNC(=O)C, Annotation [C4H6NO3-2H]+, Rule of HR False" +116.058033 53.0 "Theoretical m/z 116.058033, Mass diff 0.058 (500.28 ppm), SMILES O=CCNC(=O)C[N+], Annotation [C4H9N2O2-H]+, Rule of HR True" +117.042044 58.0 "Theoretical m/z 117.042044, Mass diff 0.042 (359.35 ppm), SMILES O=C([O-])CNC(=O)C, Annotation [C4H6NO3+H]+, Rule of HR True" +129.03404 39.0 "Theoretical m/z 129.03404, Mass diff 0.033 (0 ppm), Formula C9H5O" +130.029289 66.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.060774 51.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])CNC(=O)C[N+], Annotation [C4H8N2O3+H]+, Rule of HR True" +141.055169 23.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +144.021129 20.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +146.024203 19.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +158.036779 17.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 31.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +172.076239 35.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 1000.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 29.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +187.075905 22.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +214.062994 10.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 27.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +243.004606 31.0 "Theoretical m/z 243.004606, Mass diff 0.004 (0 ppm), Formula C10H7N2O2Si2" +333.054697 57.0 "Theoretical m/z 333.054697, Mass diff 0.054 (0 ppm), Formula C13H17N2O3Si3" + +NAME: M000013_A187001-101-xxx_NA_1861,43_TRUE_VAR5_ALK_Asparagine (4TMS) BP2 +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1861.43 +PRECURSORMZ: 420.850451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H40N2O3Si4 +INCHIKEY: DCXYFEDJOCDNAF-REOHCLBHSA-N +INCHI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +72.02058 108.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 60.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +79.042199 268.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +85.028408 28.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-H]+, Rule of HR True" +100.015499 200.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCCC(=O)[O-], Annotation [C4H5O3-H]+, Rule of HR True" +114.018569 218.0 "Theoretical m/z 114.018569, Mass diff 0.019 (162.88 ppm), SMILES O=C([O-])CCC(=O)N, Annotation [C4H6NO3-2H]+, Rule of HR False" +116.034221 124.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCC(C(=O)[O-])[N+], Annotation [C4H7NO3-H]+, Rule of HR True" +130.029289 85.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +131.04969 114.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.060774 100.0 "Theoretical m/z 133.060774, Mass diff 0.061 (456.95 ppm), SMILES O=C([O-])C([N+])CC(=O)N, Annotation [C4H8N2O3+H]+, Rule of HR True" +141.055169 40.0 "Theoretical m/z 141.055169, Mass diff 0.055 (0 ppm), Formula C7H9O3" +142.062994 89.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +146.024203 47.0 "Theoretical m/z 146.024203, Mass diff 0.024 (0 ppm), Formula C8H4NO2" +163.039519 60.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +172.076239 175.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 69.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +191.070819 63.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +202.062994 200.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 175.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +206.118104 62.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +213.055169 98.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +215.070819 130.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 265.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 133.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +225.055169 31.0 "Theoretical m/z 225.055169, Mass diff 0.055 (0 ppm), Formula C14H9O3" +231.001464 105.0 "Theoretical m/z 231.001464, Mass diff 0.001 (0 ppm), Formula C13H3N2OSi" +246.136828 44.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +261.999595 55.0 "Theoretical m/z 261.999595, Mass diff -0.001 (0 ppm), Formula C9H12NOSi4" +277.99451 52.0 "Theoretical m/z 277.99451, Mass diff -0.006 (0 ppm), Formula C9H12NO2Si4" +287.001599 29.0 "Theoretical m/z 287.001599, Mass diff 0.001 (0 ppm), Formula C12H11O3Si3" +289.99451 48.0 "Theoretical m/z 289.99451, Mass diff -0.006 (0 ppm), Formula C10H12NO2Si4" +303.004606 82.0 "Theoretical m/z 303.004606, Mass diff 0.004 (0 ppm), Formula C15H7N2O2Si2" +315.004606 40.0 "Theoretical m/z 315.004606, Mass diff 0.004 (0 ppm), Formula C16H7N2O2Si2" +316.007019 41.0 "Theoretical m/z 316.007019, Mass diff 0.006 (0 ppm), Formula C16H10NOSi3" +380.005074 11.0 "Theoretical m/z 380.005074, Mass diff 0.005 (0 ppm), Formula C16H14NO3Si4" +405.094224 140.0 "Theoretical m/z 405.094224, Mass diff 0.094 (0 ppm), Formula C16H25N2O3Si4" + +NAME: M000606_A187002-101-xxx_NA_1853,93_TRUE_VAR5_ALK_Fructose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1853.93 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 28 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +72.02058 31.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +84.020578 29.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +87.007674 11.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +88.015499 11.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 109.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 21.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 26.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 10.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 18.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 135.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 88.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 48.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 177.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 11.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 18.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 12.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 24.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 21.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 50.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 54.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 18.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 12.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 103.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 55.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 27.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 43.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 78.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 12.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 710.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 11.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 18.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +230.057909 10.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +231.029348 20.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 11.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +256.037173 12.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +262.120509 15.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +263.055563 24.0 "Theoretical m/z 263.055563, Mass diff 0.055 (0 ppm), Formula C13H11O6" +277.050084 93.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 17.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +307.118163 332.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +309.999595 11.0 "Theoretical m/z 309.999595, Mass diff -0.001 (0 ppm), Formula C13H12NOSi4" +333.999595 10.0 "Theoretical m/z 333.999595, Mass diff -0.001 (0 ppm), Formula C15H12NOSi4" +335.001189 19.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 54.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000630_A187007-101-xxx_NA_1858,01_TRUE_VAR5_ALK_Sorbose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1858.01 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-IANNHFEVSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 +SMILES: C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +85.028403 13.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 16.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 149.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 18.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 32.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 13.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 63.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 136.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 91.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 49.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 142.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 14.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 22.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 13.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 32.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 23.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 30.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 62.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 23.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 118.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 64.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 28.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 61.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 95.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 11.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 884.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 12.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 21.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 22.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 13.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +262.120509 54.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +277.050084 90.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 10.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +307.118163 402.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +309.999595 11.0 "Theoretical m/z 309.999595, Mass diff -0.001 (0 ppm), Formula C13H12NOSi4" +319.154549 15.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +333.000796 10.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +335.001189 23.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 60.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000632_A187008-101-xxx_NA_1861,72_TRUE_VAR5_ALK_Allose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1861.72 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-BGPJRJDNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 +SMILES: C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 58 +76.051881 18.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 22.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 35.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +89.023319 344.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 14.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 26.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 71.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 98.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 593.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 16.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 22.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 74.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 560.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.03897 20.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 24.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 650.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 25.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 346.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 11.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 22.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 75.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 43.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 19.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 456.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 569.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 47.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 13.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 15.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 21.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 25.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 19.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 15.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 180.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 69.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 31.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 22.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 147.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 14.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 45.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 378.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 27.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 144.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 56.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 25.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +244.037173 10.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 15.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +262.120509 19.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +274.047738 14.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 20.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 29.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 23.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 16.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 23.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 765.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 25.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000043_A188001-101-xxx_NA_1876,07_PRED_VAR5_ALK_Galactose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1876.07 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-DPYQTVNSSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 +SMILES: C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 70 +76.051881 16.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +82.00493 19.0 "Theoretical m/z 82.00493, Mass diff 0.005 (60.13 ppm), SMILES O=CCCCO, Annotation [C4H8O2-6H]+, Rule of HR False" +83.012755 55.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +86.036228 25.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +87.044053 26.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 226.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 14.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 19.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 46.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 69.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 550.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 11.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +113.023322 17.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 44.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 399.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.03897 16.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 17.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 406.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 21.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 259.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 21.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 56.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 26.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 16.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 314.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 555.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 44.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 13.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 20.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 22.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 31.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 15.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 132.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 76.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 30.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 155.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 966.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 13.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +210.06808 12.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +215.070819 13.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 41.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 600.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 29.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 128.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 57.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 22.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +234.125594 26.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 17.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 15.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 16.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +262.120509 27.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +269.044998 14.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 22.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 37.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 45.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +300.063388 16.0 "Theoretical m/z 300.063388, Mass diff 0.063 (0 ppm), Formula C16H12O6" +305.138899 40.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 54.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 31.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 1000.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 32.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.003134 11.0 "Theoretical m/z 331.003134, Mass diff 0.003 (0 ppm), Formula C22H3O4" +343.003543 13.0 "Theoretical m/z 343.003543, Mass diff 0.003 (0 ppm), Formula C22H7OSi2" +363.998045 14.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" +373.997651 14.0 "Theoretical m/z 373.997651, Mass diff -0.003 (0 ppm), Formula C13H16NO3Si5" +375.998045 13.0 "Theoretical m/z 375.998045, Mass diff -0.003 (0 ppm), Formula C9H18NO6Si5" +466.002736 11.0 "Theoretical m/z 466.002736, Mass diff 0.002 (0 ppm), Formula C22H16NO2Si5" + +NAME: M000633_A188002-101-xxx_NA_1868,46_TRUE_VAR5_ALK_Mannose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1868.46 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: WQZGKKKJIJFFOK-QTVWNMPRSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 77 +70.00493 29.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +72.02058 102.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 51.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.004928 34.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.1 ppm), SMILES OCCOCC, Annotation [C4H10O2-8H]+, Rule of HR False" +83.012753 72.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 28.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +85.999849 39.0 "Theoretical m/z 85.999849, Mass diff 0 (1.75 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-6H]+, Rule of HR False" +87.007674 83.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 349.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 18.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.044059 33.0 "Theoretical m/z 99.044059, Mass diff 0.044 (445.04 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-5H]+, Rule of HR True" +100.015497 88.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 121.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 751.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +106.026061 20.0 "Theoretical m/z 106.026061, Mass diff 0.026 (245.85 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-2H]+, Rule of HR False" +111.008219 15.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.02332 27.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 72.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 594.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +121.049533 15.0 "Theoretical m/z 121.049533, Mass diff 0.05 (409.37 ppm), SMILES OCCOC(O)CO, Annotation [C4H10O4-H]+, Rule of HR True" +126.031145 12.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 21.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 23.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 645.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 34.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 368.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 11.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 27.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 98.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 39.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 24.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +157.050084 457.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 863.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 62.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 18.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 16.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 43.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 29.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 24.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 18.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.060648 24.0 "Theoretical m/z 187.060648, Mass diff 0.06 (0 ppm), Formula C8H11O5" +188.032088 30.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 161.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 80.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 41.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 22.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 125.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 15.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +210.06808 14.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +214.062994 11.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 16.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 42.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 495.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 31.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 38.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 18.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +229.050084 140.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 57.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 31.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 22.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +246.052823 14.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 17.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +262.120509 17.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +269.044998 13.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 25.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 28.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 49.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 27.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 27.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 12.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 869.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 28.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.003134 44.0 "Theoretical m/z 331.003134, Mass diff 0.003 (0 ppm), Formula C22H3O4" +363.998045 16.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000606_A188004-101-xxx_NA_1863,13_TRUE_VAR5_ALK_Fructose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1863.13 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: LKDRXBCSQODPBY-VRPWFDPXSA-N +INCHI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 +SMILES: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 21 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 42 +82.004928 13.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.1 ppm), SMILES OCC(OC)C, Annotation [C4H10O2-8H]+, Rule of HR False" +84.020578 54.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +87.007674 12.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 142.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +100.015497 23.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 30.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)(OC)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 14.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 47.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(OC)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 125.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 91.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1COC(C)CC1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 49.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 129.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 15.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 18.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 12.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +157.050084 17.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +163.060108 20.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1COC(O)(C)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +172.076239 27.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 45.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 18.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +188.032088 15.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 79.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 55.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 24.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +204.042259 47.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 79.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +216.0 13.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 810.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 11.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 19.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 18.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +244.037173 17.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +262.120509 51.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +277.050084 86.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 11.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +307.118163 373.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +309.999595 11.0 "Theoretical m/z 309.999595, Mass diff -0.001 (0 ppm), Formula C13H12NOSi4" +319.154549 11.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +333.000796 12.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +335.001189 17.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +363.998045 55.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000095_A188005-101-xxx_NA_1874,04_TRUE_VAR5_ALK_Adenine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1874.04 +PRECURSORMZ: 279.495451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5Si2 +INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N +INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +SMILES: C1=NC2=NC=NC(=C2N1)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 48 +70.039972 77.0 "Theoretical m/z 70.039972, Mass diff 0.04 (571.02 ppm), SMILES N(=CN)CN, Annotation [C2H7N3-3H]+, Rule of HR True" +72.055622 59.0 "Theoretical m/z 72.055622, Mass diff 0.056 (772.52 ppm), SMILES N(=CN)CN, Annotation [C2H7N3-H]+, Rule of HR True" +79.029071 17.0 "Theoretical m/z 79.029071, Mass diff 0.029 (367.99 ppm), SMILES N=1C=NC=CC=1, Annotation [C4H4N2-H]+, Rule of HR True" +81.044722 15.0 "Theoretical m/z 81.044722, Mass diff 0.045 (552.12 ppm), SMILES N=1C=NC=CC=1, Annotation [C4H4N2+H]+, Rule of HR True" +84.055624 315.0 "Theoretical m/z 84.055624, Mass diff 0.056 (662.19 ppm), SMILES N=C1N=CNC1, Annotation [C3H5N3+H]+, Rule of HR True" +86.997775 12.0 "Theoretical m/z 86.997775, Mass diff 0.002 (25.58 ppm), SMILES N(=C)C=CCN=C, Annotation [C5H8N2-9H]+, Rule of HR True" +92.024324 10.0 "Theoretical m/z 92.024324, Mass diff 0.024 (264.39 ppm), SMILES N=1C=NC(N)=CC=1, Annotation [C4H5N3-3H]+, Rule of HR True" +93.019574 18.0 "Theoretical m/z 93.019574, Mass diff 0.02 (210.47 ppm), SMILES N=C(N)C(N)=CN, Annotation [C3H8N4-7H]+, Rule of HR True" +95.035224 33.0 "Theoretical m/z 95.035224, Mass diff 0.035 (370.78 ppm), SMILES N=C(N)C(N)=CN, Annotation [C3H8N4-5H]+, Rule of HR True" +98.071272 30.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N1=CNC(=CN)C1, Annotation [C4H7N3+H]+, Rule of HR True" +99.066524 144.0 "Theoretical m/z 99.066524, Mass diff 0.067 (671.96 ppm), SMILES N=C(N)C(N)=CN, Annotation [C3H8N4-H]+, Rule of HR True" +102.008674 10.0 "Theoretical m/z 102.008674, Mass diff 0.009 (85.04 ppm), SMILES N(=C)C1=NC=NC=C1, Annotation [C5H5N3-5H]+, Rule of HR True" +108.055624 10.0 "Theoretical m/z 108.055624, Mass diff 0.056 (515.04 ppm), SMILES N(=C)C1=NC=NC=C1, Annotation [C5H5N3+H]+, Rule of HR True" +109.050869 24.0 "Theoretical m/z 109.050869, Mass diff 0.051 (466.68 ppm), SMILES N=1C=NC(N)=C(N)C=1, Annotation [C4H6N4-H]+, Rule of HR True" +110.071272 27.0 "Theoretical m/z 110.071272, Mass diff 0.071 (647.93 ppm), SMILES N1=CN=CC(=C1)NC, Annotation [C5H7N3+H]+, Rule of HR True" +111.066519 114.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N=1C=NC(N)=C(N)C=1, Annotation [C4H6N4+H]+, Rule of HR True" +116.093069 12.0 "Theoretical m/z 116.093069, Mass diff 0.093 (802.32 ppm), SMILES N=C(N)C(N)=C(N)N, Annotation [C3H9N5+H]+, Rule of HR True" +119.035221 13.0 "Theoretical m/z 119.035221, Mass diff 0.035 (295.97 ppm), SMILES N1=CN=C2N=CNC2(=C1), Annotation [C5H4N4-H]+, Rule of HR True" +122.046121 16.0 "Theoretical m/z 122.046121, Mass diff 0.046 (378.04 ppm), SMILES N=1C=NC(N)=C(N)C=1N, Annotation [C4H7N5-3H]+, Rule of HR True" +123.066519 35.0 "Theoretical m/z 123.066519, Mass diff 0.067 (540.8 ppm), SMILES N(=C)C1=NC=NC(N)=C1, Annotation [C5H6N4+H]+, Rule of HR True" +125.082174 73.0 "Theoretical m/z 125.082174, Mass diff 0.082 (657.39 ppm), SMILES N=1C=NC(N)=C(C=1)NC, Annotation [C5H8N4+H]+, Rule of HR True" +130.065674 35.0 "Theoretical m/z 130.065674, Mass diff 0.065 (0 ppm), Formula C9H8N" +135.053941 27.0 "Theoretical m/z 135.053941, Mass diff 0.054 (399.56 ppm), SMILES N=1C=NC(N)=C2NC=NC=12, Annotation [C5H5N5]+, Rule of HR False" +137.069599 31.0 "Theoretical m/z 137.069599, Mass diff 0.07 (508.02 ppm), SMILES CN=CNC=C(N=CN)N, Annotation [C5H8N5-H]+, Rule of HR True" +138.077424 39.0 "Theoretical m/z 138.077424, Mass diff 0.077 (561.04 ppm), SMILES CN=CNC=C(N=CN)N, Annotation [C5H8N5]+, Rule of HR False" +141.057849 14.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +150.128275 15.0 "Theoretical m/z 150.128275, Mass diff 0.128 (0 ppm), Formula C10H16N" +151.000402 18.0 "Theoretical m/z 151.000402, Mass diff 0 (0 ppm), Formula C10H3Si" +152.143925 19.0 "Theoretical m/z 152.143925, Mass diff 0.143 (0 ppm), Formula C10H18N" +157.076573 15.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +161.994375 16.0 "Theoretical m/z 161.994375, Mass diff -0.006 (0 ppm), Formula C5H4N3Si2" +163.995651 34.0 "Theoretical m/z 163.995651, Mass diff -0.005 (0 ppm), Formula C10H2NSi" +165.005274 121.0 "Theoretical m/z 165.005274, Mass diff 0.005 (0 ppm), Formula C4H5N4Si2" +168.068748 11.0 "Theoretical m/z 168.068748, Mass diff 0.068 (0 ppm), Formula C11H8N2" +175.995651 36.0 "Theoretical m/z 175.995651, Mass diff -0.005 (0 ppm), Formula C11H2NSi" +179.00655 28.0 "Theoretical m/z 179.00655, Mass diff 0.006 (0 ppm), Formula C10H3N2Si" +180.001799 42.0 "Theoretical m/z 180.001799, Mass diff 0.001 (0 ppm), Formula C9H2N3Si" +191.00655 37.0 "Theoretical m/z 191.00655, Mass diff 0.006 (0 ppm), Formula C11H3N2Si" +192.001799 276.0 "Theoretical m/z 192.001799, Mass diff 0.001 (0 ppm), Formula C10H2N3Si" +205.992297 87.0 "Theoretical m/z 205.992297, Mass diff -0.008 (0 ppm), Formula C9N5Si" +209.994375 10.0 "Theoretical m/z 209.994375, Mass diff -0.006 (0 ppm), Formula C9H4N3Si2" +220.999126 22.0 "Theoretical m/z 220.999126, Mass diff -0.001 (0 ppm), Formula C11H5N2Si2" +233.994375 11.0 "Theoretical m/z 233.994375, Mass diff -0.006 (0 ppm), Formula C11H4N3Si2" +237.005274 47.0 "Theoretical m/z 237.005274, Mass diff 0.005 (0 ppm), Formula C10H5N4Si2" +247.984873 24.0 "Theoretical m/z 247.984873, Mass diff -0.016 (0 ppm), Formula C10H2N5Si2" +264.016173 1000.0 "Theoretical m/z 264.016173, Mass diff 0.016 (0 ppm), Formula C11H6N5Si2" +278.125724 51.0 "Theoretical m/z 278.125724, Mass diff 0.125 (0 ppm), Formula C11H20N5Si2" +279.133549 284.0 "Theoretical m/z 279.133549, Mass diff 0.133 (0 ppm), Formula C11H21N5Si2" + +NAME: M000092_A188009-101-xxx_NA_1897_PRED_VAR5_ALK_Allantoin (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1897 +PRECURSORMZ: 519.031451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H46N4O3Si5 +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +SMILES: C1(C(=O)NC(=O)N1)NC(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 61 +69.992357 197.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +71.023988 399.0 "Theoretical m/z 71.023988, Mass diff 0.024 (337.86 ppm), SMILES O=C(N)NC, Annotation [C2H6N2O-3H]+, Rule of HR True" +77.023869 50.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +79.042199 132.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.000179 63.0 "Theoretical m/z 83.000179, Mass diff 0 (2.16 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-4H]+, Rule of HR False" +84.008005 421.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +87.018901 38.0 "Theoretical m/z 87.018901, Mass diff 0.019 (217.26 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2-H]+, Rule of HR True" +89.034552 29.0 "Theoretical m/z 89.034552, Mass diff 0.035 (388.22 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2+H]+, Rule of HR True" +95.013304 10.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.003257 50.0 "Theoretical m/z 97.003257, Mass diff 0.003 (33.58 ppm), SMILES O=CNC(N)C=O, Annotation [C3H6N2O2-5H]+, Rule of HR True" +99.018901 148.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-H]+, Rule of HR True" +100.026727 740.0 "Theoretical m/z 100.026727, Mass diff 0.027 (267.27 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2]+, Rule of HR False" +103.050207 110.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=CCNC(=O)N, Annotation [C3H6N2O2+H]+, Rule of HR True" +113.021979 93.0 "Theoretical m/z 113.021979, Mass diff 0.022 (194.5 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2-2H]+, Rule of HR False" +115.037629 52.0 "Theoretical m/z 115.037629, Mass diff 0.038 (327.21 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2]+, Rule of HR False" +116.045454 68.0 "Theoretical m/z 116.045454, Mass diff 0.045 (391.84 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2+H]+, Rule of HR True" +127.013818 76.0 "Theoretical m/z 127.013818, Mass diff 0.014 (108.8 ppm), SMILES O=CNC(C=O)NC=O, Annotation [C4H6N2O3-3H]+, Rule of HR True" +129.040704 100.0 "Theoretical m/z 129.040704, Mass diff 0.041 (315.54 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-3H]+, Rule of HR True" +130.048529 147.0 "Theoretical m/z 130.048529, Mass diff 0.049 (373.3 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-2H]+, Rule of HR False" +131.056354 155.0 "Theoretical m/z 131.056354, Mass diff 0.056 (430.18 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-H]+, Rule of HR True" +133.072004 85.0 "Theoretical m/z 133.072004, Mass diff 0.072 (541.39 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2+H]+, Rule of HR True" +141.016898 71.0 "Theoretical m/z 141.016898, Mass diff 0.017 (119.84 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3-2H]+, Rule of HR False" +143.032548 29.0 "Theoretical m/z 143.032548, Mass diff 0.033 (227.61 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3]+, Rule of HR False" +145.048188 19.0 "Theoretical m/z 145.048188, Mass diff 0.048 (332.33 ppm), SMILES O=CNC(C=O)NC(=O)N, Annotation [C4H7N3O3]+, Rule of HR False" +146.056013 90.0 "Theoretical m/z 146.056013, Mass diff 0.056 (383.65 ppm), SMILES O=CNC(C=O)NC(=O)N, Annotation [C4H7N3O3+H]+, Rule of HR True" +155.070819 24.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +157.076573 70.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +171.08099 142.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +172.076239 143.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 86.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +186.031694 15.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.075905 50.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 1000.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +197.060255 16.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +199.075905 21.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +202.062994 22.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +204.066068 99.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +213.055169 15.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +215.070819 21.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.086469 121.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +229.134088 28.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +231.211276 17.0 "Theoretical m/z 231.211276, Mass diff 0.211 (0 ppm), Formula C17H27" +243.088201 119.0 "Theoretical m/z 243.088201, Mass diff 0.088 (0 ppm), Formula C12H11N4O2" +245.129003 65.0 "Theoretical m/z 245.129003, Mass diff 0.128 (0 ppm), Formula C14H17N2O2" +259.000402 16.0 "Theoretical m/z 259.000402, Mass diff 0 (0 ppm), Formula C19H3Si" +273.123917 53.0 "Theoretical m/z 273.123917, Mass diff 0.123 (0 ppm), Formula C15H17N2O3" +314.002193 23.0 "Theoretical m/z 314.002193, Mass diff 0.002 (0 ppm), Formula C16H4N3O3Si" +315.000992 31.0 "Theoretical m/z 315.000992, Mass diff 0 (0 ppm), Formula C10H11N4OSi4" +315.999854 34.0 "Theoretical m/z 315.999854, Mass diff -0.001 (0 ppm), Formula C15H6N3O2Si2" +330.000658 83.0 "Theoretical m/z 330.000658, Mass diff 0 (0 ppm), Formula C11H12N3O2Si4" +330.999929 91.0 "Theoretical m/z 330.999929, Mass diff -0.001 (0 ppm), Formula C15H11N2Si4" +333.999595 11.0 "Theoretical m/z 333.999595, Mass diff -0.001 (0 ppm), Formula C15H12NOSi4" +356.001933 51.0 "Theoretical m/z 356.001933, Mass diff 0.001 (0 ppm), Formula C18H10NO2Si3" +357.000323 77.0 "Theoretical m/z 357.000323, Mass diff 0 (0 ppm), Formula C13H13N2O3Si4" +402.999048 165.0 "Theoretical m/z 402.999048, Mass diff -0.002 (0 ppm), Formula C12H15N4O3Si5" +426.999048 36.0 "Theoretical m/z 426.999048, Mass diff -0.002 (0 ppm), Formula C14H15N4O3Si5" +427.99832 383.0 "Theoretical m/z 427.99832, Mass diff -0.002 (0 ppm), Formula C18H14N3OSi5" +430.997985 38.0 "Theoretical m/z 430.997985, Mass diff -0.003 (0 ppm), Formula C18H15N2O2Si5" +503.124249 105.0 "Theoretical m/z 503.124249, Mass diff 0.124 (0 ppm), Formula C19H31N4O3Si5" +517.233799 51.0 "Theoretical m/z 517.233799, Mass diff 0.233 (0 ppm), Formula C19H45N4O3Si5" +518.241624 675.0 "Theoretical m/z 518.241624, Mass diff 0.241 (0 ppm), Formula C19H46N4O3Si5" + +NAME: M000634_A188010-101-xxx_NA_1872,62_TRUE_VAR5_ALK_Talose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1872.62 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-CNKSGKBASA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 +SMILES: C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 61 +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 41.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 67.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +87.044053 80.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 593.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 25.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 45.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 112.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 164.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 26.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +110.036779 12.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +111.008219 22.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 36.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 111.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 741.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 13.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 27.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 27.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 744.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 37.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 437.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 13.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 30.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 93.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 48.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 23.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 436.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 713.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 50.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 13.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 22.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 27.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 20.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 13.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 142.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 71.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 27.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 22.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 134.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 877.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 11.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 13.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 42.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 400.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 24.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 96.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 45.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 21.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +246.052823 15.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 18.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +262.120509 20.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +274.047738 22.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 27.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 36.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 32.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 31.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 19.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 705.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 18.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000635_A188011-101-xxx_NA_1871,46_TRUE_VAR5_ALK_Idose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1871.46 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-ZXXMMSQZSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 +SMILES: C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 63 +85.028403 17.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 32.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +89.023319 313.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 12.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 24.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 72.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 91.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 701.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 14.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 14.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 21.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 67.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 548.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.03897 17.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 23.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 543.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 25.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 309.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 23.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 69.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 36.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 15.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 355.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 782.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 49.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 12.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 18.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 21.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 25.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 22.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 12.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 137.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 65.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 26.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 145.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 16.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +210.06808 12.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +215.070819 14.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 43.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 475.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 10.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 28.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 10.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 131.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 57.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 25.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +234.125594 25.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 17.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 24.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +262.120509 23.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +274.047738 20.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 28.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 35.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 22.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 21.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 18.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 635.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 24.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +343.003543 10.0 "Theoretical m/z 343.003543, Mass diff 0.003 (0 ppm), Formula C22H7OSi2" +363.998045 13.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M000636_A188012-101-xxx_NA_1868,11_TRUE_VAR5_ALK_Gulose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1868.11 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +SMILES: C(C(C(C(C(C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +76.051881 24.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 30.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 40.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +87.044053 180.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 402.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 24.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 28.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 81.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 105.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 781.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 22.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 15.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 25.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 80.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 602.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 12.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 21.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 25.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 587.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 30.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 376.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 10.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 25.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 91.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 39.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 20.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 404.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 802.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 54.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 15.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 19.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 22.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 27.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 21.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 18.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 136.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 76.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 28.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 20.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 127.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 17.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +210.06808 19.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +215.070819 15.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 46.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 434.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 29.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +228.042259 12.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 123.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 54.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 23.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 15.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 15.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +262.120509 22.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +269.044998 12.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 27.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 26.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 33.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 23.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 23.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 20.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 660.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 24.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +363.998045 12.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" + +NAME: M001019_A188028-101-xxx_NA_1887,93_TRUE_VAR5_ALK_Lysine, N-epsilon-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1887.93 +PRECURSORMZ: 404.775451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H40N2O3Si3 +INCHIKEY: DTERQYGMUDWYAZ-ZETCQYMHSA-N +INCHI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 +SMILES: CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +70.00493 21.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.044391 21.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +77.023869 10.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +82.065124 21.0 "Theoretical m/z 82.065124, Mass diff 0.065 (794.19 ppm), SMILES NCCCCC, Annotation [C5H13N-5H]+, Rule of HR True" +84.020578 106.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.97 ppm), SMILES O=C([O-])CCC, Annotation [C4H7O2-3H]+, Rule of HR True" +98.036233 1000.0 "Theoretical m/z 98.036233, Mass diff 0.036 (369.73 ppm), SMILES O=C([O-])CCCC, Annotation [C5H9O2-3H]+, Rule of HR True" +101.083515 13.0 "Theoretical m/z 101.083515, Mass diff 0.084 (826.88 ppm), SMILES O=CC([N+])CCC, Annotation [C5H12NO-H]+, Rule of HR True" +102.054958 37.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C([O-])C([N+])CC, Annotation [C4H9NO2-H]+, Rule of HR True" +115.099163 16.0 "Theoretical m/z 115.099163, Mass diff 0.099 (862.28 ppm), SMILES O=CC([N+])CCCC, Annotation [C6H14NO-H]+, Rule of HR True" +116.070606 18.0 "Theoretical m/z 116.070606, Mass diff 0.071 (608.67 ppm), SMILES O=C([O-])C([N+])CCC, Annotation [C5H11NO2-H]+, Rule of HR True" +126.091333 58.0 "Theoretical m/z 126.091333, Mass diff 0.091 (724.86 ppm), SMILES O=C(NCCCCC)C, Annotation [C7H15NO-3H]+, Rule of HR True" +128.106983 23.0 "Theoretical m/z 128.106983, Mass diff 0.107 (835.8 ppm), SMILES O=C(NCCCCC)C, Annotation [C7H15NO-H]+, Rule of HR True" +130.086261 26.0 "Theoretical m/z 130.086261, Mass diff 0.086 (663.55 ppm), SMILES O=C([O-])C([N+])CCCC, Annotation [C6H13NO2-H]+, Rule of HR True" +133.028954 18.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.062994 10.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.125721 14.0 "Theoretical m/z 144.125721, Mass diff 0.126 (873.06 ppm), SMILES O=C(NCCCCC[N+])C, Annotation [C7H17N2O-H]+, Rule of HR True" +145.097156 51.0 "Theoretical m/z 145.097156, Mass diff 0.097 (670.04 ppm), SMILES O=C([O-])C([N+])CCCCN, Annotation [C6H14N2O2-H]+, Rule of HR True" +154.086252 10.0 "Theoretical m/z 154.086252, Mass diff 0.086 (560.08 ppm), SMILES O=CCCCCCNC(=O)C, Annotation [C8H15NO2-3H]+, Rule of HR True" +156.101902 58.0 "Theoretical m/z 156.101902, Mass diff 0.102 (653.22 ppm), SMILES O=CCCCCCNC(=O)C, Annotation [C8H15NO2-H]+, Rule of HR True" +158.117552 36.0 "Theoretical m/z 158.117552, Mass diff 0.118 (744 ppm), SMILES O=CCCCCCNC(=O)C, Annotation [C8H15NO2+H]+, Rule of HR True" +168.066068 18.0 "Theoretical m/z 168.066068, Mass diff 0.066 (0 ppm), Formula C8H10NO3" +172.120624 15.0 "Theoretical m/z 172.120624, Mass diff 0.121 (701.3 ppm), SMILES O=CC([N+])CCCCNC(=O)C, Annotation [C8H17N2O2-H]+, Rule of HR True" +173.104643 22.0 "Theoretical m/z 173.104643, Mass diff 0.105 (604.87 ppm), SMILES O=C([O-])CCCCCNC(=O)C, Annotation [C8H14NO3+H]+, Rule of HR True" +184.076239 10.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 12.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +190.062994 38.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +197.060255 52.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +218.118104 19.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +287.001599 24.0 "Theoretical m/z 287.001599, Mass diff 0.001 (0 ppm), Formula C12H11O3Si3" +299.001599 11.0 "Theoretical m/z 299.001599, Mass diff 0.001 (0 ppm), Formula C13H11O3Si3" +389.117297 10.0 "Theoretical m/z 389.117297, Mass diff 0.117 (0 ppm), Formula C17H25N2O3Si3" +404.234673 16.0 "Theoretical m/z 404.234673, Mass diff 0.234 (0 ppm), Formula C17H40N2O3Si3" + +NAME: M000633_A189001-101-xxx_NA_1885,22_TRUE_VAR5_ALK_Mannose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1885.22 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: WQZGKKKJIJFFOK-QTVWNMPRSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 67 +70.00493 19.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 19.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 108.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 25.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +82.004928 13.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.1 ppm), SMILES OCCOCC, Annotation [C4H10O2-8H]+, Rule of HR False" +83.012753 65.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 23.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 37.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 426.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +96.020584 19.0 "Theoretical m/z 96.020584, Mass diff 0.021 (214.41 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-8H]+, Rule of HR False" +97.028409 23.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.044059 21.0 "Theoretical m/z 99.044059, Mass diff 0.044 (445.04 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-5H]+, Rule of HR True" +100.015497 91.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 97.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 990.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +106.026061 13.0 "Theoretical m/z 106.026061, Mass diff 0.026 (245.85 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-2H]+, Rule of HR False" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.02332 20.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 27.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 35.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 36.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 484.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +126.031145 10.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 17.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 546.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 25.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 428.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 12.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 62.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.052277 15.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +157.050084 376.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 761.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 51.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 24.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 20.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 25.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 33.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 13.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.032088 10.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 123.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 61.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 36.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 25.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 117.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 12.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +214.062994 25.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +216.0 11.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 418.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 12.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 31.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 133.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +233.00274 68.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 27.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +243.029348 13.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 13.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +268.037173 16.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +274.047738 12.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 33.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 35.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 20.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 24.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 12.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 770.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 23.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +337.071213 11.0 "Theoretical m/z 337.071213, Mass diff 0.071 (0 ppm), Formula C19H13O6" + +NAME: M000040_A189002-101-xxx_NA_1880,5_TRUE_VAR5_ALK_Glucose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1880.5 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 69 +70.00493 18.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 29.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 74.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 16.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +82.004928 25.0 "Theoretical m/z 82.004928, Mass diff 0.005 (60.1 ppm), SMILES OCCOCC, Annotation [C4H10O2-8H]+, Rule of HR False" +83.012753 55.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 25.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +85.999849 28.0 "Theoretical m/z 85.999849, Mass diff 0 (1.75 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-6H]+, Rule of HR False" +89.023324 239.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 16.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.044059 21.0 "Theoretical m/z 99.044059, Mass diff 0.044 (445.04 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-5H]+, Rule of HR True" +100.015497 62.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 71.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 584.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +106.026061 14.0 "Theoretical m/z 106.026061, Mass diff 0.026 (245.85 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-2H]+, Rule of HR False" +113.02332 20.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 59.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +117.018233 434.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 17.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 28.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 469.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 22.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 288.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 25.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 64.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 37.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 18.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +155.034434 11.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 364.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 851.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 46.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 14.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 22.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 25.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 25.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 16.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 143.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 93.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 35.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 22.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 189.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 15.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +210.06808 16.0 "Theoretical m/z 210.06808, Mass diff 0.068 (0 ppm), Formula C14H10O2" +215.070819 15.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 48.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 536.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 36.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 150.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 66.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 34.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 19.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 18.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +262.120509 30.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +269.044998 14.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 30.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 36.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 51.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +300.063388 12.0 "Theoretical m/z 300.063388, Mass diff 0.063 (0 ppm), Formula C16H12O6" +305.138899 30.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 31.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 18.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 895.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 31.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +343.003543 11.0 "Theoretical m/z 343.003543, Mass diff 0.003 (0 ppm), Formula C22H7OSi2" +363.998045 23.0 "Theoretical m/z 363.998045, Mass diff -0.003 (0 ppm), Formula C8H18NO6Si5" +373.997651 10.0 "Theoretical m/z 373.997651, Mass diff -0.003 (0 ppm), Formula C13H16NO3Si5" + +NAME: M000639_A189003-101-xxx_NA_1874,95_TRUE_VAR5_ALK_Galactonic acid-1,4-lactone (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1874.95 +PRECURSORMZ: 466.871451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H42O6Si4 +INCHIKEY: SXZYCXMUPBBULW-AIHAYLRMSA-N +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 +SMILES: C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 66 +70.00493 17.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCCCO, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 19.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCCCO, Annotation [C3H8O2-5H]+, Rule of HR True" +71.984196 75.0 "Theoretical m/z 71.984196, Mass diff 0.016 (219.5 ppm), SMILES O=C(O)CO, Annotation [C2H4O3-4H]+, Rule of HR False" +76.015496 38.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +77.023321 51.0 "Theoretical m/z 77.023321, Mass diff 0.023 (302.87 ppm), SMILES O=C(O)CO, Annotation [C2H4O3+H]+, Rule of HR True" +80.997105 117.0 "Theoretical m/z 80.997105, Mass diff 0.003 (35.74 ppm), SMILES O=COCCC, Annotation [C4H8O2-7H]+, Rule of HR True" +84.992019 24.0 "Theoretical m/z 84.992019, Mass diff 0.008 (93.9 ppm), SMILES O=COCCO, Annotation [C3H6O3-5H]+, Rule of HR True" +87.007669 33.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 66.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.992024 62.0 "Theoretical m/z 96.992024, Mass diff 0.008 (82.22 ppm), SMILES O=C(OCC)CO, Annotation [C4H8O3-7H]+, Rule of HR True" +99.007669 31.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-3H]+, Rule of HR True" +101.023319 85.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +103.002588 589.0 "Theoretical m/z 103.002588, Mass diff 0.003 (25.12 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-3H]+, Rule of HR True" +111.007674 32.0 "Theoretical m/z 111.007674, Mass diff 0.008 (69.14 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-5H]+, Rule of HR True" +113.023324 21.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002585 39.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C(OCCO)CO, Annotation [C4H8O4-5H]+, Rule of HR True" +117.018238 212.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4-H]+, Rule of HR True" +127.038965 19.0 "Theoretical m/z 127.038965, Mass diff 0.039 (306.81 ppm), SMILES O=C1OC(CCO)CC1, Annotation [C6H10O3-3H]+, Rule of HR True" +129.018243 273.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-3H]+, Rule of HR True" +131.033893 108.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-H]+, Rule of HR True" +133.049539 297.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)CC(O)CO, Annotation [C5H12O4-3H]+, Rule of HR True" +142.026058 13.0 "Theoretical m/z 142.026058, Mass diff 0.026 (183.51 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-4H]+, Rule of HR False" +143.033883 102.0 "Theoretical m/z 143.033883, Mass diff 0.034 (236.95 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-3H]+, Rule of HR True" +150.052277 15.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(OCC(O)CO)CO, Annotation [C5H10O5]+, Rule of HR False" +153.075758 15.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.034434 39.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 34.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044452 10.0 "Theoretical m/z 161.044452, Mass diff 0.044 (276.1 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5-H]+, Rule of HR True" +163.060102 10.0 "Theoretical m/z 163.060102, Mass diff 0.06 (368.73 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5+H]+, Rule of HR True" +169.013698 51.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 30.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 11.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 19.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 21.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 265.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 91.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 28.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +197.044998 19.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +203.034434 26.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 137.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 168.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +215.070819 22.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 43.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +227.034434 26.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +229.050084 19.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 43.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +233.00274 10.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 95.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 74.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +259.060648 21.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +262.120509 10.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +271.060648 52.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +291.086863 13.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 23.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +305.138899 106.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +316.994175 12.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +318.146724 14.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 14.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +331.006275 11.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +333.003937 88.0 "Theoretical m/z 333.003937, Mass diff 0.003 (0 ppm), Formula C17H9O4Si2" +336.157288 24.0 "Theoretical m/z 336.157288, Mass diff 0.157 (0 ppm), Formula C18H24O6" +347.915523 31.0 "Theoretical m/z 347.915523, Mass diff -0.085 (0 ppm), Formula C18O3Si3" +360.999261 58.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +451.08847 14.0 "Theoretical m/z 451.08847, Mass diff 0.088 (0 ppm), Formula C18H27O6Si4" +466.205845 46.0 "Theoretical m/z 466.205845, Mass diff 0.205 (0 ppm), Formula C18H42O6Si4" + +NAME: M000040_A189005-101-xxx_NA_1879,57_PRED_VAR5_ALK_Glucopyranose, D- (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1879.57 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 21 +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +89.023324 34.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +103.038972 116.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +117.018233 95.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 148.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 45.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 85.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +143.070819 25.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +169.013698 16.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +189.018784 84.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 562.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 25.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +217.050084 252.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +231.029348 35.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 21.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +291.086863 24.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 29.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +317.21167 13.0 "Theoretical m/z 317.21167, Mass diff 0.211 (0 ppm), Formula C20H29O3" +345.001205 11.0 "Theoretical m/z 345.001205, Mass diff 0.001 (0 ppm), Formula C21H9Si3" +434.999655 13.0 "Theoretical m/z 434.999655, Mass diff -0.001 (0 ppm), Formula C19H15O5Si4" + +NAME: M000092_A189007-101-xxx_NA_1876,44_PRED_VAR5_ALK_Allantoin (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1876.44 +PRECURSORMZ: 446.848451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H38N4O3Si4 +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +SMILES: C1(C(=O)NC(=O)N1)NC(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 77 +69.992357 115.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 294.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +76.0313 110.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 222.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +79.042199 596.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.000179 21.0 "Theoretical m/z 83.000179, Mass diff 0 (2.16 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-4H]+, Rule of HR False" +84.008005 62.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +86.03489 87.0 "Theoretical m/z 86.03489, Mass diff 0.035 (405.7 ppm), SMILES O=C(N)NCN, Annotation [C2H7N3O-3H]+, Rule of HR True" +89.034552 28.0 "Theoretical m/z 89.034552, Mass diff 0.035 (388.22 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2+H]+, Rule of HR True" +93.03404 41.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +98.011076 20.0 "Theoretical m/z 98.011076, Mass diff 0.011 (113.02 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-2H]+, Rule of HR False" +99.018901 163.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-H]+, Rule of HR True" +100.026727 852.0 "Theoretical m/z 100.026727, Mass diff 0.027 (267.27 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2]+, Rule of HR False" +103.050207 23.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=CCNC(=O)N, Annotation [C3H6N2O2+H]+, Rule of HR True" +109.028954 31.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +112.014152 11.0 "Theoretical m/z 112.014152, Mass diff 0.014 (126.35 ppm), SMILES O=CNC(N)C(=O)N, Annotation [C3H7N3O2-5H]+, Rule of HR True" +113.021979 28.0 "Theoretical m/z 113.021979, Mass diff 0.022 (194.5 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2-2H]+, Rule of HR False" +115.037629 70.0 "Theoretical m/z 115.037629, Mass diff 0.038 (327.21 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2]+, Rule of HR False" +116.045454 153.0 "Theoretical m/z 116.045454, Mass diff 0.045 (391.84 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2+H]+, Rule of HR True" +124.998168 17.0 "Theoretical m/z 124.998168, Mass diff 0.002 (14.66 ppm), SMILES O=CNC(C=O)NC=O, Annotation [C4H6N2O3-5H]+, Rule of HR True" +127.013818 33.0 "Theoretical m/z 127.013818, Mass diff 0.014 (108.8 ppm), SMILES O=CNC(C=O)NC=O, Annotation [C4H6N2O3-3H]+, Rule of HR True" +129.040704 86.0 "Theoretical m/z 129.040704, Mass diff 0.041 (315.54 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-3H]+, Rule of HR True" +130.048529 218.0 "Theoretical m/z 130.048529, Mass diff 0.049 (373.3 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-2H]+, Rule of HR False" +133.072004 107.0 "Theoretical m/z 133.072004, Mass diff 0.072 (541.39 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2+H]+, Rule of HR True" +141.016898 22.0 "Theoretical m/z 141.016898, Mass diff 0.017 (119.84 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3-2H]+, Rule of HR False" +142.024723 23.0 "Theoretical m/z 142.024723, Mass diff 0.025 (174.1 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3-H]+, Rule of HR True" +143.032548 41.0 "Theoretical m/z 143.032548, Mass diff 0.033 (227.61 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3]+, Rule of HR False" +145.048188 25.0 "Theoretical m/z 145.048188, Mass diff 0.048 (332.33 ppm), SMILES O=CNC(C=O)NC(=O)N, Annotation [C4H7N3O3]+, Rule of HR False" +146.056013 251.0 "Theoretical m/z 146.056013, Mass diff 0.056 (383.65 ppm), SMILES O=CNC(C=O)NC(=O)N, Annotation [C4H7N3O3+H]+, Rule of HR True" +150.031694 15.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +155.070819 28.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +157.076573 98.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +160.052429 89.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +169.076573 21.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +171.08099 196.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +173.060255 174.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +185.084064 15.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +187.075905 442.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 513.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +198.06808 12.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +199.075905 20.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +200.001933 45.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +201.055169 192.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.066068 68.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +205.06534 136.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +213.055169 10.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 20.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 26.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.086469 99.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +227.070819 47.0 "Theoretical m/z 227.070819, Mass diff 0.07 (0 ppm), Formula C14H11O3" +229.134088 21.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +231.000992 24.0 "Theoretical m/z 231.000992, Mass diff 0 (0 ppm), Formula C3H11N4OSi4" +241.086469 13.0 "Theoretical m/z 241.086469, Mass diff 0.086 (0 ppm), Formula C15H13O3" +242.094294 61.0 "Theoretical m/z 242.094294, Mass diff 0.094 (0 ppm), Formula C15H14O3" +243.088201 271.0 "Theoretical m/z 243.088201, Mass diff 0.088 (0 ppm), Formula C12H11N4O2" +245.129003 84.0 "Theoretical m/z 245.129003, Mass diff 0.128 (0 ppm), Formula C14H17N2O2" +247.157229 42.0 "Theoretical m/z 247.157229, Mass diff 0.157 (0 ppm), Formula C15H21NO2" +256.999126 21.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +258.149404 60.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +261.14907 130.0 "Theoretical m/z 261.14907, Mass diff 0.149 (0 ppm), Formula C16H21O3" +268.999126 12.0 "Theoretical m/z 268.999126, Mass diff -0.001 (0 ppm), Formula C15H5N2Si2" +270.000658 19.0 "Theoretical m/z 270.000658, Mass diff 0 (0 ppm), Formula C6H12N3O2Si4" +285.000323 12.0 "Theoretical m/z 285.000323, Mass diff 0 (0 ppm), Formula C7H13N2O3Si4" +287.996848 49.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +314.002193 10.0 "Theoretical m/z 314.002193, Mass diff 0.002 (0 ppm), Formula C16H4N3O3Si" +315.000992 20.0 "Theoretical m/z 315.000992, Mass diff 0 (0 ppm), Formula C10H11N4OSi4" +315.999854 103.0 "Theoretical m/z 315.999854, Mass diff -0.001 (0 ppm), Formula C15H6N3O2Si2" +329.002267 19.0 "Theoretical m/z 329.002267, Mass diff 0.002 (0 ppm), Formula C16H9N2OSi3" +330.000658 64.0 "Theoretical m/z 330.000658, Mass diff 0 (0 ppm), Formula C11H12N3O2Si4" +330.999929 1000.0 "Theoretical m/z 330.999929, Mass diff -0.001 (0 ppm), Formula C15H11N2Si4" +333.999595 23.0 "Theoretical m/z 333.999595, Mass diff -0.001 (0 ppm), Formula C15H12NOSi4" +356.005074 60.0 "Theoretical m/z 356.005074, Mass diff 0.005 (0 ppm), Formula C14H14NO3Si4" +357.000323 92.0 "Theoretical m/z 357.000323, Mass diff 0 (0 ppm), Formula C13H13N2O3Si4" +430.183373 10.0 "Theoretical m/z 430.183373, Mass diff 0.183 (0 ppm), Formula C16H36N3O3Si4" +431.084722 254.0 "Theoretical m/z 431.084722, Mass diff 0.084 (0 ppm), Formula C16H23N4O3Si4" +445.194272 13.0 "Theoretical m/z 445.194272, Mass diff 0.194 (0 ppm), Formula C16H37N4O3Si4" +446.202097 189.0 "Theoretical m/z 446.202097, Mass diff 0.202 (0 ppm), Formula C16H38N4O3Si4" + +NAME: M000638_A189008-101-xxx_NA_1871,9_TRUE_VAR5_ALK_Gluconic acid-1,5-lactone (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1871.9 +PRECURSORMZ: 466.871451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H42O6Si4 +INCHIKEY: PHOQVHQSTUBQQK-UHFFFAOYSA-N +INCHI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 +SMILES: C(C1C(C(C(C(=O)O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 66 +70.004933 26.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=COCC, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012755 34.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +76.015496 73.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +79.054775 38.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +80.997105 173.0 "Theoretical m/z 80.997105, Mass diff 0.003 (35.74 ppm), SMILES O=C(OCC)C, Annotation [C4H8O2-7H]+, Rule of HR True" +83.012755 55.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=C(OCC)C, Annotation [C4H8O2-5H]+, Rule of HR True" +84.992019 30.0 "Theoretical m/z 84.992019, Mass diff 0.008 (93.9 ppm), SMILES O=C(OC)CO, Annotation [C3H6O3-5H]+, Rule of HR True" +87.007669 34.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=COCCO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 128.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=COCCO, Annotation [C3H6O3-H]+, Rule of HR True" +95.013304 15.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.028409 46.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007674 32.0 "Theoretical m/z 99.007674, Mass diff 0.008 (77.52 ppm), SMILES O=C(OCCO)C, Annotation [C4H8O3-5H]+, Rule of HR True" +101.023322 95.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +101.994763 120.0 "Theoretical m/z 101.994763, Mass diff 0.005 (51.35 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-4H]+, Rule of HR False" +103.002588 428.0 "Theoretical m/z 103.002588, Mass diff 0.003 (25.12 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-3H]+, Rule of HR True" +111.007672 18.0 "Theoretical m/z 111.007672, Mass diff 0.008 (69.12 ppm), SMILES O=C(OCC)CCO, Annotation [C5H10O3-7H]+, Rule of HR True" +113.023322 31.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=C(OCC)CCO, Annotation [C5H10O3-5H]+, Rule of HR True" +115.002585 44.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C(OC)C(O)CO, Annotation [C4H8O4-5H]+, Rule of HR True" +117.018236 244.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=C(OCCO)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +127.038965 16.0 "Theoretical m/z 127.038965, Mass diff 0.039 (306.81 ppm), SMILES O=C1OC(C)C(O)CC1, Annotation [C6H10O3-3H]+, Rule of HR True" +129.018243 1000.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C1OCC(O)C(O)C1, Annotation [C5H8O4-3H]+, Rule of HR True" +133.013147 314.0 "Theoretical m/z 133.013147, Mass diff 0.013 (98.85 ppm), SMILES O=C(O)C(O)C(O)CO, Annotation [C4H8O5-3H]+, Rule of HR True" +141.018784 14.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.033883 148.0 "Theoretical m/z 143.033883, Mass diff 0.034 (236.95 ppm), SMILES O=C1OC(CO)C(O)CC1, Annotation [C6H10O4-3H]+, Rule of HR True" +150.052277 19.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(OCCO)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 19.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=C(OCCO)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +153.075758 10.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.034434 31.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 256.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044452 16.0 "Theoretical m/z 161.044452, Mass diff 0.044 (276.1 ppm), SMILES O=C1OC(CO)C(O)C(O)C1, Annotation [C6H10O5-H]+, Rule of HR True" +163.060102 22.0 "Theoretical m/z 163.060102, Mass diff 0.06 (368.73 ppm), SMILES O=C1OC(CO)C(O)C(O)C1, Annotation [C6H10O5+H]+, Rule of HR True" +169.013698 135.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.060255 14.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 18.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 30.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 290.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 156.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.044998 25.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +201.039913 67.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 50.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 279.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 20.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 59.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 295.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 125.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +220.037173 438.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +227.034434 13.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +229.050084 286.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 17.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +243.029348 155.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 52.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +257.044998 38.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.060648 35.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +271.060648 61.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +287.055563 12.0 "Theoretical m/z 287.055563, Mass diff 0.055 (0 ppm), Formula C15H11O6" +291.086863 26.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 49.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +316.994175 31.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +319.154549 492.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 16.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.006275 50.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +333.003937 92.0 "Theoretical m/z 333.003937, Mass diff 0.003 (0 ppm), Formula C17H9O4Si2" +335.001189 39.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +360.999261 42.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +451.08847 16.0 "Theoretical m/z 451.08847, Mass diff 0.088 (0 ppm), Formula C18H27O6Si4" +466.205845 11.0 "Theoretical m/z 466.205845, Mass diff 0.205 (0 ppm), Formula C18H42O6Si4" + +NAME: M000637_A189009-101-xxx_NA_1880,27_TRUE_VAR5_ALK_Altrose (1MEOX) (5TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1880.27 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +SMILES: C(C(C(C(C(C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 60 +76.051881 20.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 21.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 32.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +89.023319 317.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +97.028954 14.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 24.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 78.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 99.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 747.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 17.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 13.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 24.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 70.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +117.05462 597.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 12.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 22.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +128.046795 22.0 "Theoretical m/z 128.046795, Mass diff 0.047 (365.59 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-4H]+, Rule of HR False" +129.05462 732.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 28.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 374.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 10.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 26.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 83.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 38.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 17.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 465.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 657.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 55.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 14.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 15.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 23.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 27.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 20.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 22.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 214.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 79.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 31.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 21.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 145.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 14.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 47.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 485.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 31.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 148.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 63.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 28.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +234.125594 37.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +244.037173 16.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 15.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +262.120509 23.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +274.047738 14.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 26.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 30.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 22.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 21.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 21.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 731.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 24.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000641_A189013-101-xxx_NA_1883,55_TRUE_VAR5_ALK_Gluconic acid-1,4-lactone (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1883.55 +PRECURSORMZ: 466.871451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H42O6Si4 +INCHIKEY: SXZYCXMUPBBULW-TXICZTDVSA-N +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1 +SMILES: C([C@H]([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 59 +76.015496 10.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +80.997105 70.0 "Theoretical m/z 80.997105, Mass diff 0.003 (35.74 ppm), SMILES O=COCCC, Annotation [C4H8O2-7H]+, Rule of HR True" +87.007669 12.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 47.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.992024 29.0 "Theoretical m/z 96.992024, Mass diff 0.008 (82.22 ppm), SMILES O=C(OCC)CO, Annotation [C4H8O3-7H]+, Rule of HR True" +99.007669 13.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-3H]+, Rule of HR True" +101.023319 42.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +103.002588 358.0 "Theoretical m/z 103.002588, Mass diff 0.003 (25.12 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-3H]+, Rule of HR True" +111.007674 10.0 "Theoretical m/z 111.007674, Mass diff 0.008 (69.14 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-5H]+, Rule of HR True" +113.023324 11.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002585 17.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C(OCCO)CO, Annotation [C4H8O4-5H]+, Rule of HR True" +117.018238 213.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4-H]+, Rule of HR True" +127.038965 12.0 "Theoretical m/z 127.038965, Mass diff 0.039 (306.81 ppm), SMILES O=C1OC(CCO)CC1, Annotation [C6H10O3-3H]+, Rule of HR True" +129.018243 243.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-3H]+, Rule of HR True" +131.033893 86.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-H]+, Rule of HR True" +133.049539 216.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)CC(O)CO, Annotation [C5H12O4-3H]+, Rule of HR True" +142.026058 19.0 "Theoretical m/z 142.026058, Mass diff 0.026 (183.51 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-4H]+, Rule of HR False" +143.033883 74.0 "Theoretical m/z 143.033883, Mass diff 0.034 (236.95 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-3H]+, Rule of HR True" +145.049533 24.0 "Theoretical m/z 145.049533, Mass diff 0.05 (341.61 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-H]+, Rule of HR True" +150.052277 11.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(OCC(O)CO)CO, Annotation [C5H10O5]+, Rule of HR False" +155.034434 18.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 30.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.036627 28.0 "Theoretical m/z 160.036627, Mass diff 0.037 (228.92 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5-2H]+, Rule of HR False" +163.060102 11.0 "Theoretical m/z 163.060102, Mass diff 0.06 (368.73 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5+H]+, Rule of HR True" +169.013698 28.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 14.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +175.039519 14.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 18.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 249.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 79.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.044998 21.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +201.039913 20.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 30.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 372.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 36.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 28.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 33.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 34.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 24.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 46.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +243.029348 101.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 134.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +247.060648 10.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +271.060648 36.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +277.050084 10.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 14.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 32.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +305.138899 102.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +316.994175 20.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +319.154549 58.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 13.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.006275 13.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +331.923341 63.0 "Theoretical m/z 331.923341, Mass diff -0.077 (0 ppm), Formula C15O6Si2" +333.003937 66.0 "Theoretical m/z 333.003937, Mass diff 0.003 (0 ppm), Formula C17H9O4Si2" +336.157288 16.0 "Theoretical m/z 336.157288, Mass diff 0.157 (0 ppm), Formula C18H24O6" +347.915523 23.0 "Theoretical m/z 347.915523, Mass diff -0.085 (0 ppm), Formula C18O3Si3" +360.999261 30.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +466.205845 15.0 "Theoretical m/z 466.205845, Mass diff 0.205 (0 ppm), Formula C18H42O6Si4" + +NAME: M000542_A189018-101-xxx_NA_1885,64_PRED_VAR5_ALK_Sebacic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1885.64 +PRECURSORMZ: 346.615451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H34O4Si2 +INCHIKEY: CXMXRPHRNRROMY-UHFFFAOYSA-N +INCHI: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) +SMILES: C(CCCCC(=O)O)CCCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 69 +82.077702 37.0 "Theoretical m/z 82.077702, Mass diff 0.078 (947.58 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" +83.085527 293.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 142.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +88.051881 30.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2]+, Rule of HR False" +89.059706 49.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.01839 107.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 395.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 275.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 437.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +99.116825 139.0 "Theoretical m/z 99.116825, Mass diff 0.117 (1180.05 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True" +101.132475 52.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCCCCCC, Annotation [C7H16+H]+, Rule of HR True" +103.075354 61.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +105.03404 105.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 267.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +110.109005 53.0 "Theoretical m/z 110.109005, Mass diff 0.109 (990.96 ppm), SMILES CCCCCCCC, Annotation [C8H18-4H]+, Rule of HR False" +111.11683 74.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +114.140305 14.0 "Theoretical m/z 114.140305, Mass diff 0.14 (1230.75 ppm), SMILES CCCCCCCC, Annotation [C8H18]+, Rule of HR False" +115.14813 31.0 "Theoretical m/z 115.14813, Mass diff 0.148 (1288.09 ppm), SMILES CCCCCCCC, Annotation [C8H18+H]+, Rule of HR True" +116.083184 232.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2]+, Rule of HR False" +117.091009 944.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2+H]+, Rule of HR True" +120.021129 48.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +121.028954 306.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +124.088268 48.0 "Theoretical m/z 124.088268, Mass diff 0.088 (711.84 ppm), SMILES O=CCCCCCCC, Annotation [C8H16O-4H]+, Rule of HR False" +125.096094 377.0 "Theoretical m/z 125.096094, Mass diff 0.096 (768.75 ppm), SMILES O=CCCCCCCC, Annotation [C8H16O-3H]+, Rule of HR True" +129.091007 1000.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +132.021129 105.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 163.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +137.023869 80.0 "Theoretical m/z 137.023869, Mass diff 0.023 (0 ppm), Formula C7H5O3" +138.103924 231.0 "Theoretical m/z 138.103924, Mass diff 0.104 (753.07 ppm), SMILES O=CCCCCCCCC, Annotation [C9H18O-4H]+, Rule of HR False" +141.127399 16.0 "Theoretical m/z 141.127399, Mass diff 0.127 (903.54 ppm), SMILES O=CCCCCCCCC, Annotation [C9H18O-H]+, Rule of HR True" +143.106662 89.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +145.122312 92.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2+H]+, Rule of HR True" +150.031694 139.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +152.997654 23.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +155.034434 34.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +156.114478 57.0 "Theoretical m/z 156.114478, Mass diff 0.114 (733.83 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2-2H]+, Rule of HR False" +159.137953 61.0 "Theoretical m/z 159.137953, Mass diff 0.138 (867.63 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2+H]+, Rule of HR True" +162.031694 12.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +165.018784 17.0 "Theoretical m/z 165.018784, Mass diff 0.018 (0 ppm), Formula C8H5O4" +166.098828 221.0 "Theoretical m/z 166.098828, Mass diff 0.099 (595.35 ppm), SMILES O=CCCCCCCCCC=O, Annotation [C10H18O2-4H]+, Rule of HR False" +169.122303 22.0 "Theoretical m/z 169.122303, Mass diff 0.122 (723.68 ppm), SMILES O=CCCCCCCCCC=O, Annotation [C10H18O2-H]+, Rule of HR True" +170.130128 34.0 "Theoretical m/z 170.130128, Mass diff 0.13 (765.46 ppm), SMILES O=CCCCCCCCCC=O, Annotation [C10H18O2]+, Rule of HR False" +171.137953 44.0 "Theoretical m/z 171.137953, Mass diff 0.138 (806.74 ppm), SMILES O=CCCCCCCCCC=O, Annotation [C10H18O2+H]+, Rule of HR True" +173.060255 49.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +181.050084 21.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +183.08099 39.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +185.117221 163.0 "Theoretical m/z 185.117221, Mass diff 0.117 (633.63 ppm), SMILES O=CCCCCCCCCC(=O)O, Annotation [C10H18O3-H]+, Rule of HR True" +193.050084 47.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +196.052429 10.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +197.060255 29.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +198.06808 30.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +199.075905 50.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +202.119965 19.0 "Theoretical m/z 202.119965, Mass diff 0.12 (593.89 ppm), SMILES O=C(O)CCCCCCCCC(=O)O, Annotation [C10H18O4]+, Rule of HR False" +203.12779 32.0 "Theoretical m/z 203.12779, Mass diff 0.128 (629.51 ppm), SMILES O=C(O)CCCCCCCCC(=O)O, Annotation [C10H18O4+H]+, Rule of HR True" +204.042259 270.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +211.039519 63.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +213.055169 68.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +215.070819 403.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +223.039519 40.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +228.042259 87.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +239.034434 20.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +241.050084 39.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +255.065734 16.0 "Theoretical m/z 255.065734, Mass diff 0.065 (0 ppm), Formula C15H11O4" +257.081384 11.0 "Theoretical m/z 257.081384, Mass diff 0.081 (0 ppm), Formula C15H13O4" +259.003134 16.0 "Theoretical m/z 259.003134, Mass diff 0.003 (0 ppm), Formula C16H3O4" +286.998458 32.0 "Theoretical m/z 286.998458, Mass diff -0.002 (0 ppm), Formula C16H7O2Si2" +313.035237 11.0 "Theoretical m/z 313.035237, Mass diff 0.035 (0 ppm), Formula C15H13O4Si2" +314.956987 42.0 "Theoretical m/z 314.956987, Mass diff -0.044 (0 ppm), Formula C16H3O4Si2" +331.082187 437.0 "Theoretical m/z 331.082187, Mass diff 0.082 (0 ppm), Formula C16H19O4Si2" + +NAME: M000409_A189020-101-xxx_NA_1965,41_TRUE_VAR5_ALK_Ornithine, N2-acetyl- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1965.41 +PRECURSORMZ: 462.931451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H46N2O3Si4 +INCHIKEY: JRLGPAXAGHMNOL-UHFFFAOYSA-N +INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12) +SMILES: CC(=O)NC(CCCN)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 64 +70.065126 59.0 "Theoretical m/z 70.065126, Mass diff 0.065 (930.37 ppm), SMILES NCCCC, Annotation [C4H11N-3H]+, Rule of HR True" +72.008005 76.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 26.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 30.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +80.025667 20.0 "Theoretical m/z 80.025667, Mass diff 0.026 (320.84 ppm), SMILES O=CCCCC, Annotation [C5H10O-6H]+, Rule of HR False" +82.028739 50.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CNCCC, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 38.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 409.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +94.041865 33.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +96.044387 20.0 "Theoretical m/z 96.044387, Mass diff 0.044 (462.36 ppm), SMILES O=CC(N)CCC, Annotation [C5H11NO-5H]+, Rule of HR True" +98.060037 25.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=CCCCCN, Annotation [C5H11NO-3H]+, Rule of HR True" +99.044053 33.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-3H]+, Rule of HR True" +100.039308 252.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +103.075354 26.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +112.039308 71.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +114.018571 319.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.070606 111.0 "Theoretical m/z 116.070606, Mass diff 0.071 (608.67 ppm), SMILES O=C(O)CCCCN, Annotation [C5H11NO2-H]+, Rule of HR True" +119.013304 16.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +126.054956 25.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CC(NC(=O)C)CC, Annotation [C6H11NO2-3H]+, Rule of HR True" +128.034219 35.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CNC(C(=O)O)CC, Annotation [C5H9NO3-3H]+, Rule of HR True" +129.102237 39.0 "Theoretical m/z 129.102237, Mass diff 0.102 (792.54 ppm), SMILES O=C(NCCCCN)C, Annotation [C6H14N2O-H]+, Rule of HR True" +130.049869 132.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.097151 96.0 "Theoretical m/z 133.097151, Mass diff 0.097 (730.46 ppm), SMILES O=C(O)C(N)CCCN, Annotation [C5H12N2O2+H]+, Rule of HR True" +140.070611 25.0 "Theoretical m/z 140.070611, Mass diff 0.071 (504.37 ppm), SMILES O=CC(NC(=O)C)CCC, Annotation [C7H13NO2-3H]+, Rule of HR True" +142.049875 352.0 "Theoretical m/z 142.049875, Mass diff 0.05 (351.23 ppm), SMILES O=CNC(C(=O)O)CCC, Annotation [C6H11NO3-3H]+, Rule of HR True" +145.097151 11.0 "Theoretical m/z 145.097151, Mass diff 0.097 (670 ppm), SMILES O=CNC(C=O)CCCN, Annotation [C6H12N2O2+H]+, Rule of HR True" +146.081175 64.0 "Theoretical m/z 146.081175, Mass diff 0.081 (555.99 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3+H]+, Rule of HR True" +152.047344 16.0 "Theoretical m/z 152.047344, Mass diff 0.047 (0 ppm), Formula C8H8O3" +154.062994 20.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +156.089331 34.0 "Theoretical m/z 156.089331, Mass diff 0.089 (572.64 ppm), SMILES O=CC(NC(=O)C)CCCN, Annotation [C7H14N2O2-2H]+, Rule of HR False" +157.097156 45.0 "Theoretical m/z 157.097156, Mass diff 0.097 (618.83 ppm), SMILES O=CC(NC(=O)C)CCCN, Annotation [C7H14N2O2-H]+, Rule of HR True" +158.081165 218.0 "Theoretical m/z 158.081165, Mass diff 0.081 (513.7 ppm), SMILES O=C(O)C(NC(=O)C)CCC, Annotation [C7H13NO3-H]+, Rule of HR True" +168.066068 24.0 "Theoretical m/z 168.066068, Mass diff 0.066 (0 ppm), Formula C8H10NO3" +170.060589 39.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 384.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.0999 1000.0 "Theoretical m/z 174.0999, Mass diff 0.1 (574.14 ppm), SMILES O=C(O)C(NC(=O)C)CCCN, Annotation [C7H14N2O3]+, Rule of HR False" +177.055169 13.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +184.076239 52.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +185.084064 56.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +187.075905 154.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +190.062994 24.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +198.06808 12.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +200.001933 913.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +203.070819 14.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +204.066068 15.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +207.08099 13.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +211.039519 12.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +212.047344 18.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 12.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +216.0 34.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +218.118104 13.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 17.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +226.062994 10.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +230.003074 14.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +244.133754 11.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +245.129003 11.0 "Theoretical m/z 245.129003, Mass diff 0.128 (0 ppm), Formula C14H17N2O2" +258.149404 28.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +275.188529 13.0 "Theoretical m/z 275.188529, Mass diff 0.188 (0 ppm), Formula C17H25NO2" +286.180704 34.0 "Theoretical m/z 286.180704, Mass diff 0.18 (0 ppm), Formula C18H24NO2" +287.996848 24.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +299.001599 16.0 "Theoretical m/z 299.001599, Mass diff 0.001 (0 ppm), Formula C13H11O3Si3" +301.99451 27.0 "Theoretical m/z 301.99451, Mass diff -0.006 (0 ppm), Formula C11H12NO2Si4" +335.001599 31.0 "Theoretical m/z 335.001599, Mass diff 0.001 (0 ppm), Formula C16H11O3Si3" +447.141174 31.0 "Theoretical m/z 447.141174, Mass diff 0.141 (0 ppm), Formula C19H31N2O3Si4" + +NAME: M000721_A189021-101-xxx_NA_1880,97_PRED_VAR5_ALK_Pentadecanoic acid, 14-methyl-, methyl ester +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1880.97 +PRECURSORMZ: 270.456451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H34O2 +INCHIKEY: WAKCWJNDXBPEBP-UHFFFAOYSA-N +INCHI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 +SMILES: CC(C)CCCCCCCCCCCCC(=O)OC +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.077704 36.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 84.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +76.0313 15.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 13.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 40.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 140.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +87.044056 1000.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(OC)CC, Annotation [C4H8O2-H]+, Rule of HR True" +95.013304 37.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 136.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +101.059703 106.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(OC)CCC, Annotation [C5H10O2-H]+, Rule of HR True" +107.013304 15.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +109.028954 29.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.11683 45.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.075359 37.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(OC)CCCC, Annotation [C6H12O2-H]+, Rule of HR True" +121.028954 15.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +123.044604 14.0 "Theoretical m/z 123.044604, Mass diff 0.044 (0 ppm), Formula C7H7O2" +125.13247 32.0 "Theoretical m/z 125.13247, Mass diff 0.132 (1059.76 ppm), SMILES CCCCCCCCC, Annotation [C9H20-3H]+, Rule of HR True" +129.091007 116.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(OC)CCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +135.044604 18.0 "Theoretical m/z 135.044604, Mass diff 0.044 (0 ppm), Formula C8H7O2" +139.148126 14.0 "Theoretical m/z 139.148126, Mass diff 0.148 (1065.65 ppm), SMILES CCCCCCCCCC, Annotation [C10H22-3H]+, Rule of HR True" +143.106662 327.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(OC)CCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +157.122303 39.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES O=C(OC)CCCCCCC, Annotation [C9H18O2-H]+, Rule of HR True" +171.137958 110.0 "Theoretical m/z 171.137958, Mass diff 0.138 (806.77 ppm), SMILES O=C(OC)CCCCCCCC, Annotation [C10H20O2-H]+, Rule of HR True" +185.153614 113.0 "Theoretical m/z 185.153614, Mass diff 0.154 (830.34 ppm), SMILES O=C(OC)CCCCCCCCC, Annotation [C11H22O2-H]+, Rule of HR True" +199.242033 107.0 "Theoretical m/z 199.242033, Mass diff 0.242 (1216.25 ppm), SMILES CCCCCCCCCCCC(C)C, Annotation [C14H30+H]+, Rule of HR True" +213.257673 36.0 "Theoretical m/z 213.257673, Mass diff 0.258 (1209.73 ppm), SMILES CCCCCCCCCCCCC(C)C, Annotation [C15H32+H]+, Rule of HR True" +227.20055 205.0 "Theoretical m/z 227.20055, Mass diff 0.201 (883.48 ppm), SMILES O=C(OC)CCCCCCCCCCCC, Annotation [C14H28O2-H]+, Rule of HR True" +239.236942 29.0 "Theoretical m/z 239.236942, Mass diff 0.237 (991.39 ppm), SMILES O=CCCCCCCCCCCCCC(C)C, Annotation [C16H32O-H]+, Rule of HR True" +241.252592 25.0 "Theoretical m/z 241.252592, Mass diff 0.253 (1048.1 ppm), SMILES O=CCCCCCCCCCCCCC(C)C, Annotation [C16H32O+H]+, Rule of HR True" +270.255341 100.0 "Theoretical m/z 270.255341, Mass diff 0.255 (945.71 ppm), SMILES O=C(OC)CCCCCCCCCCCCC(C)C, Annotation [C17H34O2]+, Rule of HR False" + +NAME: M001012_A189024-101-xxx_NA_1897,84_TRUE_VAR5_ALK_Propanoic acid, 3-amino-3-(4-hydroxyphenyl)- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1897.84 +PRECURSORMZ: 397.739451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO3Si3 +INCHIKEY: JYPHNHPXFNEZBR-UHFFFAOYSA-N +INCHI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +SMILES: C1=CC(=CC=C1C(CC(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +70.028741 29.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCCN, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 91.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCCN, Annotation [C3H7NO-H]+, Rule of HR True" +76.030753 51.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 72.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +83.013304 12.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +84.044939 12.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.0151 11.0 "Theoretical m/z 86.0151, Mass diff 0.015 (175.59 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-6H]+, Rule of HR False" +87.031477 12.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)CCN, Annotation [C3H7NO2-2H]+, Rule of HR False" +88.039302 16.0 "Theoretical m/z 88.039302, Mass diff 0.039 (446.62 ppm), SMILES O=C(O)CCN, Annotation [C3H7NO2-H]+, Rule of HR True" +89.047128 25.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)CCN, Annotation [C3H7NO2]+, Rule of HR False" +91.054226 76.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +95.049139 23.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +99.008219 22.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.030748 94.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +103.054223 29.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 31.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 10.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +115.039519 34.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +116.047344 65.0 "Theoretical m/z 116.047344, Mass diff 0.047 (0 ppm), Formula C5H8O3" +117.057301 190.0 "Theoretical m/z 117.057301, Mass diff 0.057 (489.75 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-4H]+, Rule of HR False" +120.080776 20.0 "Theoretical m/z 120.080776, Mass diff 0.081 (673.13 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +121.052214 24.0 "Theoretical m/z 121.052214, Mass diff 0.052 (431.52 ppm), SMILES OC1=CC=C(C=C1)CN, Annotation [C7H9NO-2H]+, Rule of HR False" +123.067864 12.0 "Theoretical m/z 123.067864, Mass diff 0.068 (551.74 ppm), SMILES OC1=CC=C(C=C1)CN, Annotation [C7H9NO]+, Rule of HR False" +130.041317 16.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-4H]+, Rule of HR False" +131.049142 61.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-3H]+, Rule of HR True" +133.064792 91.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-H]+, Rule of HR True" +135.067862 67.0 "Theoretical m/z 135.067862, Mass diff 0.068 (502.68 ppm), SMILES OC1=CC=C(C=C1)C(N)C, Annotation [C8H11NO-2H]+, Rule of HR False" +145.052212 15.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=CCC(N)C1=CC=CC=C1, Annotation [C9H11NO-4H]+, Rule of HR False" +146.060037 48.0 "Theoretical m/z 146.060037, Mass diff 0.06 (411.21 ppm), SMILES O=CCC(N)C1=CC=CC=C1, Annotation [C9H11NO-3H]+, Rule of HR True" +150.091337 88.0 "Theoretical m/z 150.091337, Mass diff 0.091 (608.91 ppm), SMILES O=CCC(N)C1=CC=CC=C1, Annotation [C9H11NO+H]+, Rule of HR True" +160.052429 22.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +161.023869 23.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +162.031694 40.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +165.054615 20.0 "Theoretical m/z 165.054615, Mass diff 0.055 (331 ppm), SMILES O=C(O)CCC1=CC=C(O)C=C1, Annotation [C9H10O3-H]+, Rule of HR True" +174.031694 12.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 21.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +176.047344 79.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +178.062994 165.0 "Theoretical m/z 178.062994, Mass diff 0.062 (0 ppm), Formula C10H10O3" +189.078979 29.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +190.062994 35.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +191.070819 47.0 "Theoretical m/z 191.070819, Mass diff 0.07 (0 ppm), Formula C11H11O3" +192.102454 75.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +195.044604 15.0 "Theoretical m/z 195.044604, Mass diff 0.044 (0 ppm), Formula C13H7O2" +203.070819 13.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +204.066068 20.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +206.118104 18.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +207.08099 36.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +209.060255 14.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +218.118104 19.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +220.097368 19.0 "Theoretical m/z 220.097368, Mass diff 0.097 (0 ppm), Formula C12H14NO3" +223.039519 68.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +232.133754 31.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +234.125594 48.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +236.08373 44.0 "Theoretical m/z 236.08373, Mass diff 0.083 (0 ppm), Formula C16H12O2" +249.996454 103.0 "Theoretical m/z 249.996454, Mass diff -0.004 (0 ppm), Formula C12H8NSi3" +263.996848 39.0 "Theoretical m/z 263.996848, Mass diff -0.004 (0 ppm), Formula C9H10NO3Si3" +266.154489 1000.0 "Theoretical m/z 266.154489, Mass diff 0.154 (0 ppm), Formula C18H20NO" +269.005881 20.0 "Theoretical m/z 269.005881, Mass diff 0.005 (0 ppm), Formula C17H5O2Si" +280.003468 26.0 "Theoretical m/z 280.003468, Mass diff 0.003 (0 ppm), Formula C18H2NO3" +292.003877 10.0 "Theoretical m/z 292.003877, Mass diff 0.003 (0 ppm), Formula C18H6NSi2" +308.001933 14.0 "Theoretical m/z 308.001933, Mass diff 0.001 (0 ppm), Formula C14H10NO2Si3" +323.996848 45.0 "Theoretical m/z 323.996848, Mass diff -0.004 (0 ppm), Formula C14H10NO3Si3" +340.007019 31.0 "Theoretical m/z 340.007019, Mass diff 0.006 (0 ppm), Formula C18H10NOSi3" +382.075098 16.0 "Theoretical m/z 382.075098, Mass diff 0.075 (0 ppm), Formula C18H20NO3Si3" +397.192474 49.0 "Theoretical m/z 397.192474, Mass diff 0.192 (0 ppm), Formula C18H35NO3Si3" + +NAME: M001135_A189025-101-xxx_NA_1891,7_TRUE_VAR5_ALK_Tyrosine, meta- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1891.7 +PRECURSORMZ: 397.739451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO3Si3 +INCHIKEY: JZKXXXDKRQWDET-QMMMGPOBSA-N +INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +SMILES: C1=CC(=CC(=C1)O)C[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +70.00493 11.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 40.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 21.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 31.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 10.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6+H]+, Rule of HR True" +84.044939 11.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 29.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.047128 33.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2]+, Rule of HR False" +91.054226 66.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.030748 512.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +103.054223 40.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.069873 71.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.039519 27.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 36.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.049142 20.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=CC(=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 11.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES OC1=CC=CC(=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" +130.041317 89.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=CCCC=1C=CC=CC=1, Annotation [C9H10O-4H]+, Rule of HR False" +132.056967 51.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O=CCCC=1C=CC=CC=1, Annotation [C9H10O-2H]+, Rule of HR False" +133.064792 75.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC=1C=CC=CC=1, Annotation [C9H10O-H]+, Rule of HR True" +135.080442 34.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O=CCCC=1C=CC=CC=1, Annotation [C9H10O+H]+, Rule of HR True" +145.028408 11.0 "Theoretical m/z 145.028408, Mass diff 0.028 (195.92 ppm), SMILES O=C([O-])CCC1=CC=CC=C1, Annotation [C9H9O2-4H]+, Rule of HR False" +146.036233 22.0 "Theoretical m/z 146.036233, Mass diff 0.036 (248.17 ppm), SMILES O=C([O-])CCC1=CC=CC=C1, Annotation [C9H9O2-3H]+, Rule of HR True" +150.067533 15.0 "Theoretical m/z 150.067533, Mass diff 0.068 (450.22 ppm), SMILES O=C([O-])CCC1=CC=CC=C1, Annotation [C9H9O2+H]+, Rule of HR True" +160.052429 16.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +161.023869 16.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.038977 35.0 "Theoretical m/z 163.038977, Mass diff 0.039 (239.12 ppm), SMILES O=C([O-])CCC=1C=CC=C(O)C=1, Annotation [C9H9O3-2H]+, Rule of HR False" +165.078434 71.0 "Theoretical m/z 165.078434, Mass diff 0.078 (475.36 ppm), SMILES O=CC([N+])CC=1C=CC=C(O)C=1, Annotation [C9H12NO2-H]+, Rule of HR True" +174.031694 18.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +176.047344 15.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +179.070819 32.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +181.07335 32.0 "Theoretical m/z 181.07335, Mass diff 0.073 (405.25 ppm), SMILES O=C([O-])C([N+])CC=1C=CC=C(O)C=1, Annotation [C9H11NO3]+, Rule of HR False" +190.062994 17.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +192.102454 35.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +203.070819 11.0 "Theoretical m/z 203.070819, Mass diff 0.07 (0 ppm), Formula C12H11O3" +207.08099 11.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 16.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +280.003468 316.0 "Theoretical m/z 280.003468, Mass diff 0.003 (0 ppm), Formula C18H2NO3" +292.003877 20.0 "Theoretical m/z 292.003877, Mass diff 0.003 (0 ppm), Formula C18H6NSi2" +353.986283 38.0 "Theoretical m/z 353.986283, Mass diff -0.014 (0 ppm), Formula C18H8NO2Si3" + +NAME: M000636_A190003-101-xxx_NA_1891,97_TRUE_VAR5_ALK_Gulose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1891.97 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +SMILES: C(C(C(C(C(C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 57 +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 21.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 29.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 442.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 26.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 27.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 21.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 88.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 98.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 15.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 19.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 24.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 35.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 37.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 501.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 10.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 15.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 518.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 24.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 384.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 65.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 323.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 536.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 46.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 21.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 17.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 23.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 27.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 13.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 109.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 50.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 22.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 17.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 101.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 757.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +214.062994 34.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.050084 344.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 22.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 87.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +233.00274 34.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 20.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +243.029348 10.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 10.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +245.044998 11.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +247.060648 10.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +274.047738 10.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 19.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 22.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 12.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 20.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 13.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 464.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 15.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000632_A190004-101-xxx_NA_1885,22_TRUE_VAR5_ALK_Allose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1885.22 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-BGPJRJDNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 +SMILES: C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +76.051881 30.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 27.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 47.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 527.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 31.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 35.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 28.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 100.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 122.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 12.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 13.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 25.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 28.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 38.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 42.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 604.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 12.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 20.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 694.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 30.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 381.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 11.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 79.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.052277 21.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +154.026609 10.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +156.078644 10.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.050084 448.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 453.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 49.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 19.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +170.021523 26.0 "Theoretical m/z 170.021523, Mass diff 0.021 (0 ppm), Formula C7H6O5" +172.076239 16.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 19.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 24.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 29.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +182.073165 10.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +186.031694 11.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 159.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 60.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 34.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 21.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 145.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 951.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 11.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +214.062994 27.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.050084 369.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 25.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 125.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 10.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +233.00274 45.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 19.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +243.029348 13.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 13.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +268.037173 14.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +277.050084 18.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 23.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 18.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 13.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 22.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 684.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 21.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000637_A190005-101-xxx_NA_1887,55_TRUE_VAR5_ALK_Altrose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1887.55 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 +SMILES: C(C(C(C(C(C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 55 +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 21.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 28.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 401.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 16.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 22.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 22.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 89.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 98.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 13.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 13.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 21.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 22.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 32.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 34.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 503.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.03897 19.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 593.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 22.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 325.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 12.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 66.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.052277 15.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 377.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 355.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 45.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 17.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 16.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 23.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 26.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 21.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 153.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 50.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 32.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 16.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 117.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 808.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +214.062994 18.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +216.0 10.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 384.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 23.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 105.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +233.00274 40.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 22.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +244.037173 10.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +268.037173 11.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +277.050084 17.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 21.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 16.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 16.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 18.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 556.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 16.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000634_A190006-101-xxx_NA_1892,07_TRUE_VAR5_ALK_Talose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1892.07 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-CNKSGKBASA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4?,5-,6+/m1/s1 +SMILES: C(C([C@@H]([C@@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 55 +76.051881 27.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 20.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 27.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 469.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 21.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 22.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 21.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 77.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 101.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 12.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 18.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 23.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 31.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.05462 465.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 11.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 18.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 499.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 21.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 342.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 12.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.037114 63.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 19.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 309.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 474.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 41.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 19.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 15.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 24.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 25.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 13.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +188.032088 10.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 115.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 52.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 21.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 17.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 109.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 729.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +214.062994 22.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.050084 349.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 20.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 84.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +233.00274 31.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 18.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +243.029348 10.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +277.050084 18.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 21.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 15.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 22.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 17.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 462.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 11.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000670_A190011-101-xxx_NA_1904,58_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1904.58 +PRECURSORMZ: 404.731451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H36N2O4Si3 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +SMILES: CC(=O)N[C@@H](CCC(=O)N)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 72 +72.044391 63.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 32.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +81.020914 13.0 "Theoretical m/z 81.020914, Mass diff 0.021 (258.2 ppm), SMILES O=CCCCN, Annotation [C4H9NO-6H]+, Rule of HR False" +82.028739 146.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CCCCN, Annotation [C4H9NO-5H]+, Rule of HR True" +86.023652 10.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +94.00493 10.0 "Theoretical m/z 94.00493, Mass diff 0.005 (52.45 ppm), SMILES O=CCCCC=O, Annotation [C5H8O2-6H]+, Rule of HR False" +98.060037 32.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +100.039308 86.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +103.086592 16.0 "Theoretical m/z 103.086592, Mass diff 0.087 (840.7 ppm), SMILES O=C(N)CCCN, Annotation [C4H10N2O+H]+, Rule of HR True" +107.013304 21.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +108.021129 26.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +112.039308 19.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CCCCC(=O)N, Annotation [C5H9NO2-3H]+, Rule of HR True" +113.023324 60.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-3H]+, Rule of HR True" +114.054958 98.0 "Theoretical m/z 114.054958, Mass diff 0.055 (482.09 ppm), SMILES O=CCCCC(=O)N, Annotation [C5H9NO2-H]+, Rule of HR True" +115.038974 105.0 "Theoretical m/z 115.038974, Mass diff 0.039 (338.91 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-H]+, Rule of HR True" +116.034221 283.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +126.054956 86.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CCCCNC(=O)C, Annotation [C6H11NO2-3H]+, Rule of HR True" +127.05021 86.0 "Theoretical m/z 127.05021, Mass diff 0.05 (395.36 ppm), SMILES O=CC(N)CCC(=O)N, Annotation [C5H10N2O2-3H]+, Rule of HR True" +128.034219 119.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CCCC(N)C(=O)O, Annotation [C5H9NO3-3H]+, Rule of HR True" +131.08151 134.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES O=CC(N)CCC(=O)N, Annotation [C5H10N2O2+H]+, Rule of HR True" +134.036779 20.0 "Theoretical m/z 134.036779, Mass diff 0.036 (0 ppm), Formula C8H6O2" +139.026394 17.0 "Theoretical m/z 139.026394, Mass diff 0.026 (189.89 ppm), SMILES O=CNC(C=O)CCC=O, Annotation [C6H9NO3-4H]+, Rule of HR False" +140.034219 35.0 "Theoretical m/z 140.034219, Mass diff 0.034 (244.42 ppm), SMILES O=CNC(C=O)CCC=O, Annotation [C6H9NO3-3H]+, Rule of HR True" +142.073676 53.0 "Theoretical m/z 142.073676, Mass diff 0.074 (518.84 ppm), SMILES O=C(N)CCCNC(=O)C, Annotation [C6H12N2O2-2H]+, Rule of HR False" +144.065525 78.0 "Theoretical m/z 144.065525, Mass diff 0.066 (455.03 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-H]+, Rule of HR True" +150.031694 16.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +153.04205 22.0 "Theoretical m/z 153.04205, Mass diff 0.042 (274.83 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-4H]+, Rule of HR False" +154.049875 93.0 "Theoretical m/z 154.049875, Mass diff 0.05 (323.86 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-3H]+, Rule of HR True" +155.045114 150.0 "Theoretical m/z 155.045114, Mass diff 0.045 (291.06 ppm), SMILES O=CNC(C=O)CCC(=O)N, Annotation [C6H10N2O3-3H]+, Rule of HR True" +156.029138 1000.0 "Theoretical m/z 156.029138, Mass diff 0.029 (186.78 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-3H]+, Rule of HR True" +159.076414 13.0 "Theoretical m/z 159.076414, Mass diff 0.076 (480.59 ppm), SMILES O=CNC(C=O)CCC(=O)N, Annotation [C6H10N2O3+H]+, Rule of HR True" +168.042259 13.0 "Theoretical m/z 168.042259, Mass diff 0.042 (0 ppm), Formula C8H8O4" +170.068594 123.0 "Theoretical m/z 170.068594, Mass diff 0.069 (403.5 ppm), SMILES O=CC(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O3-2H]+, Rule of HR False" +171.076419 239.0 "Theoretical m/z 171.076419, Mass diff 0.076 (446.9 ppm), SMILES O=CC(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O3-H]+, Rule of HR True" +174.076078 11.0 "Theoretical m/z 174.076078, Mass diff 0.076 (437.23 ppm), SMILES O=CCCC(NC(=O)C)C(=O)O, Annotation [C7H11NO4+H]+, Rule of HR True" +181.050084 12.0 "Theoretical m/z 181.050084, Mass diff 0.05 (0 ppm), Formula C9H9O4" +182.073165 15.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +183.08099 67.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +184.076239 659.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +187.075905 22.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.079163 109.0 "Theoretical m/z 188.079163, Mass diff 0.079 (421.08 ppm), SMILES O=C(O)C(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O4]+, Rule of HR False" +190.062994 49.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +197.060255 167.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +200.001933 13.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +203.034434 550.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +206.118104 26.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +209.060255 18.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +215.070819 26.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +215.996848 36.0 "Theoretical m/z 215.996848, Mass diff -0.004 (0 ppm), Formula C5H10NO3Si3" +218.118104 44.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +224.047344 11.0 "Theoretical m/z 224.047344, Mass diff 0.047 (0 ppm), Formula C14H8O3" +225.055169 34.0 "Theoretical m/z 225.055169, Mass diff 0.055 (0 ppm), Formula C14H9O3" +227.034434 11.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +228.042259 13.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +229.050084 36.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 40.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +242.057909 12.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +243.065734 413.0 "Theoretical m/z 243.065734, Mass diff 0.065 (0 ppm), Formula C14H11O4" +246.136828 22.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +258.149404 46.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +261.112684 85.0 "Theoretical m/z 261.112684, Mass diff 0.112 (0 ppm), Formula C15H17O4" +271.097034 21.0 "Theoretical m/z 271.097034, Mass diff 0.096 (0 ppm), Formula C16H15O4" +272.001933 22.0 "Theoretical m/z 272.001933, Mass diff 0.001 (0 ppm), Formula C11H10NO2Si3" +273.112684 26.0 "Theoretical m/z 273.112684, Mass diff 0.112 (0 ppm), Formula C16H17O4" +274.120509 484.0 "Theoretical m/z 274.120509, Mass diff 0.12 (0 ppm), Formula C16H18O4" +285.999186 64.0 "Theoretical m/z 285.999186, Mass diff -0.001 (0 ppm), Formula C12H8NO4Si2" +287.001599 84.0 "Theoretical m/z 287.001599, Mass diff 0.001 (0 ppm), Formula C12H11O3Si3" +299.001599 83.0 "Theoretical m/z 299.001599, Mass diff 0.001 (0 ppm), Formula C13H11O3Si3" +313.991368 75.0 "Theoretical m/z 313.991368, Mass diff -0.009 (0 ppm), Formula C16H8NOSi3" +332.997182 12.0 "Theoretical m/z 332.997182, Mass diff -0.003 (0 ppm), Formula C15H9N2O2Si3" +344.997182 16.0 "Theoretical m/z 344.997182, Mass diff -0.003 (0 ppm), Formula C16H9N2O2Si3" +389.080912 72.0 "Theoretical m/z 389.080912, Mass diff 0.08 (0 ppm), Formula C16H21N2O4Si3" + +NAME: M000691_A190012-101-xxx_NA_1898,63_TRUE_VAR5_ALK_Indole-3-ethanol, 1H- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1898.63 +PRECURSORMZ: 305.569451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H27NOSi2 +INCHIKEY: MBBOMCVGYCRMEA-UHFFFAOYSA-N +INCHI: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 +SMILES: C1=CC=C2C(=C1)C(=CN2)CCO +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +70.029289 10.0 "Theoretical m/z 70.029289, Mass diff 0.029 (0 ppm), Formula C3H4NO" +72.044939 28.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.0313 24.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 30.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 10.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +88.0313 20.0 "Theoretical m/z 88.0313, Mass diff 0.031 (0 ppm), Formula C7H4" +89.039125 30.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +91.01839 13.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +101.039125 13.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +102.04695 32.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 44.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 17.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +115.041647 96.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 29.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +119.04969 13.0 "Theoretical m/z 119.04969, Mass diff 0.049 (0 ppm), Formula C8H7O" +128.050024 20.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 42.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 56.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +142.065674 33.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +143.072943 44.0 "Theoretical m/z 143.072943, Mass diff 0.073 (510.09 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-2H]+, Rule of HR False" +145.088593 85.0 "Theoretical m/z 145.088593, Mass diff 0.089 (610.99 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N]+, Rule of HR False" +156.081324 26.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +160.076239 14.0 "Theoretical m/z 160.076239, Mass diff 0.076 (0 ppm), Formula C10H10NO" +170.060589 26.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 21.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +184.076239 17.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.091889 28.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +199.998792 33.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.011301 1000.0 "Theoretical m/z 202.011301, Mass diff 0.011 (0 ppm), Formula C13H4NSi" +214.011301 15.0 "Theoretical m/z 214.011301, Mass diff 0.011 (0 ppm), Formula C14H4NSi" +215.990565 86.0 "Theoretical m/z 215.990565, Mass diff -0.01 (0 ppm), Formula C13H2NOSi" +290.045742 22.0 "Theoretical m/z 290.045742, Mass diff 0.045 (0 ppm), Formula C16H12NOSi2" +305.163118 121.0 "Theoretical m/z 305.163118, Mass diff 0.163 (0 ppm), Formula C16H27NOSi2" + +NAME: M000040_A191001-101-xxx_NA_1899,05_TRUE_VAR5_ALK_Glucose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1899.05 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 24 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +72.02058 84.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 27.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +83.012753 64.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.999849 15.0 "Theoretical m/z 85.999849, Mass diff 0 (1.75 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-6H]+, Rule of HR False" +87.007674 27.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)OC, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 351.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 32.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +100.015497 82.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 87.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 965.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +106.026061 14.0 "Theoretical m/z 106.026061, Mass diff 0.026 (245.85 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-2H]+, Rule of HR False" +113.02332 22.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +114.031145 22.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 36.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +117.018233 413.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 18.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 506.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 24.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 378.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026609 13.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 60.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 22.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 20.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +154.026609 59.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +157.050084 367.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 654.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 51.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 25.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 17.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 19.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 25.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 36.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 20.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 146.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 61.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 37.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 39.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 130.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +214.062994 26.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +216.0 13.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 451.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 14.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 35.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 135.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 13.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +233.00274 67.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 40.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +242.057909 13.0 "Theoretical m/z 242.057909, Mass diff 0.057 (0 ppm), Formula C14H10O4" +245.044998 13.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +268.037173 16.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +274.047738 14.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 40.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 45.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +300.063388 11.0 "Theoretical m/z 300.063388, Mass diff 0.063 (0 ppm), Formula C16H12O6" +305.138899 28.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 34.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 19.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 893.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 27.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +337.071213 11.0 "Theoretical m/z 337.071213, Mass diff 0.071 (0 ppm), Formula C19H13O6" + +NAME: M000043_A191002-101-xxx_NA_1902,42_PRED_VAR5_ALK_Galactose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1902.42 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-DPYQTVNSSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 +SMILES: C([C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 69 +76.051881 36.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +83.012755 62.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCCCO, Annotation [C4H8O2-5H]+, Rule of HR True" +85.028403 48.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 17.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +88.015494 20.0 "Theoretical m/z 88.015494, Mass diff 0.015 (176.07 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-2H]+, Rule of HR False" +89.023319 283.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 17.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 23.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 26.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 59.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 65.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 856.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 11.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 23.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +115.03897 24.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 29.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 384.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.03897 19.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 439.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 25.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 281.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018784 10.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026609 12.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +143.037114 54.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.049539 17.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 26.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 307.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 379.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 42.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 22.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 15.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 17.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 26.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 39.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 14.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 133.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 69.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 32.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 23.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 137.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 1000.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 16.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +214.062994 26.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +216.0 17.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 588.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 13.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 30.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 122.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +232.073559 14.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +233.00274 46.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 32.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 13.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +246.052823 13.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 16.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +259.060648 10.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +262.120509 11.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +268.037173 14.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +273.039913 11.0 "Theoretical m/z 273.039913, Mass diff 0.039 (0 ppm), Formula C14H9O6" +274.047738 13.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +277.050084 44.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 51.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +300.063388 14.0 "Theoretical m/z 300.063388, Mass diff 0.063 (0 ppm), Formula C16H12O6" +305.138899 36.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 58.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +319.154549 953.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 33.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +375.998045 14.0 "Theoretical m/z 375.998045, Mass diff -0.003 (0 ppm), Formula C9H18NO6Si5" + +NAME: M000635_A191005-101-xxx_NA_1897,25_TRUE_VAR5_ALK_Idose (1MEOX) (5TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1897.25 +PRECURSORMZ: 570.112451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H55NO6Si5 +INCHIKEY: GZCGUPFRVQAUEE-ZXXMMSQZSA-N +INCHI: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 +SMILES: C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 53 +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +85.028403 15.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +86.036228 15.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-4H]+, Rule of HR False" +87.044053 26.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 416.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.044939 16.0 "Theoretical m/z 96.044939, Mass diff 0.044 (0 ppm), Formula C5H6NO" +97.028954 21.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 20.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +100.015499 81.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 91.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 13.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +111.008219 14.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 19.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCCC(O)CO, Annotation [C5H10O3-5H]+, Rule of HR True" +114.031145 21.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 32.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 34.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 451.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +126.031145 12.0 "Theoretical m/z 126.031145, Mass diff 0.031 (247.18 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-6H]+, Rule of HR False" +127.03897 17.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 475.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCCC(O)CO, Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 23.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 349.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +143.037114 59.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +150.052277 11.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.050084 286.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.037173 453.0 "Theoretical m/z 160.037173, Mass diff 0.037 (0 ppm), Formula C6H8O5" +163.060108 41.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 16.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 16.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 22.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 31.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +186.031694 14.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.018784 113.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 50.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 23.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 16.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 106.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 706.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +214.062994 21.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +217.050084 383.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 19.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 79.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +233.00274 31.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +235.000402 22.0 "Theoretical m/z 235.000402, Mass diff 0 (0 ppm), Formula C17H3Si" +277.050084 17.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 22.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 12.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 17.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 15.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 420.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 11.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" + +NAME: M000095_A191010-101-xxx_NA_0_FALSE_VAR5_ALK_Adenine (3TMS) (Derivate not found) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 0 +PRECURSORMZ: 351.678451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H29N5Si3 +INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N +INCHI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) +SMILES: C1=NC2=NC=NC(=C2N1)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 31 +85.076025 55.0 "Theoretical m/z 85.076025, Mass diff 0.076 (894.41 ppm), SMILES N(=C)C(N)=CC, Annotation [C4H8N2+H]+, Rule of HR True" +98.071272 17.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N1=CNC(=CN)C1, Annotation [C4H7N3+H]+, Rule of HR True" +99.066524 57.0 "Theoretical m/z 99.066524, Mass diff 0.067 (671.96 ppm), SMILES N=C(N)C(N)=CN, Annotation [C3H8N4-H]+, Rule of HR True" +100.08692 110.0 "Theoretical m/z 100.08692, Mass diff 0.087 (869.2 ppm), SMILES N=CC(=CN)NC, Annotation [C4H9N3+H]+, Rule of HR True" +111.066519 41.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N=1C=NC(N)=C(N)C=1, Annotation [C4H6N4+H]+, Rule of HR True" +113.082174 22.0 "Theoretical m/z 113.082174, Mass diff 0.082 (727.21 ppm), SMILES N1=CNC(=C(N)N)C1, Annotation [C4H8N4+H]+, Rule of HR True" +116.093069 20.0 "Theoretical m/z 116.093069, Mass diff 0.093 (802.32 ppm), SMILES N=C(N)C(N)=C(N)N, Annotation [C3H9N5+H]+, Rule of HR True" +130.065674 139.0 "Theoretical m/z 130.065674, Mass diff 0.065 (0 ppm), Formula C9H8N" +138.077424 28.0 "Theoretical m/z 138.077424, Mass diff 0.077 (561.04 ppm), SMILES CN=CNC=C(N=CN)N, Annotation [C5H8N5]+, Rule of HR False" +140.050024 14.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +141.057849 24.0 "Theoretical m/z 141.057849, Mass diff 0.057 (0 ppm), Formula C10H7N" +157.076573 17.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +165.070425 15.0 "Theoretical m/z 165.070425, Mass diff 0.07 (0 ppm), Formula C13H9" +167.060923 29.0 "Theoretical m/z 167.060923, Mass diff 0.06 (0 ppm), Formula C11H7N2" +171.092223 21.0 "Theoretical m/z 171.092223, Mass diff 0.092 (0 ppm), Formula C11H11N2" +183.092223 37.0 "Theoretical m/z 183.092223, Mass diff 0.092 (0 ppm), Formula C12H11N2" +192.001799 41.0 "Theoretical m/z 192.001799, Mass diff 0.001 (0 ppm), Formula C10H2N3Si" +194.096974 20.0 "Theoretical m/z 194.096974, Mass diff 0.096 (0 ppm), Formula C14H12N" +206.002602 32.0 "Theoretical m/z 206.002602, Mass diff 0.002 (0 ppm), Formula C6H8N3Si3" +220.999126 33.0 "Theoretical m/z 220.999126, Mass diff -0.001 (0 ppm), Formula C11H5N2Si2" +237.001205 29.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +248.010025 63.0 "Theoretical m/z 248.010025, Mass diff 0.009 (0 ppm), Formula C12H6N3Si2" +262.991703 12.0 "Theoretical m/z 262.991703, Mass diff -0.009 (0 ppm), Formula C12H7N2Si3" +264.012104 162.0 "Theoretical m/z 264.012104, Mass diff 0.012 (0 ppm), Formula C13H10NSi3" +278.002602 53.0 "Theoretical m/z 278.002602, Mass diff 0.002 (0 ppm), Formula C12H8N3Si3" +309.044801 62.0 "Theoretical m/z 309.044801, Mass diff 0.044 (0 ppm), Formula C13H13N4Si3" +310.04005 66.0 "Theoretical m/z 310.04005, Mass diff 0.04 (0 ppm), Formula C12H12N5Si3" +320.0244 10.0 "Theoretical m/z 320.0244, Mass diff 0.024 (0 ppm), Formula C13H10N5Si3" +335.154351 49.0 "Theoretical m/z 335.154351, Mass diff 0.154 (0 ppm), Formula C14H27N4Si3" +336.0557 1000.0 "Theoretical m/z 336.0557, Mass diff 0.055 (0 ppm), Formula C14H14N5Si3" +351.173076 51.0 "Theoretical m/z 351.173076, Mass diff 0.173 (0 ppm), Formula C14H29N5Si3" + +NAME: M000009_A192002-101-xxx_NA_1918,78_TRUE_VAR5_ALK_Ferulic acid, cis- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1918.78 +PRECURSORMZ: 338.551451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H26O4Si2 +INCHIKEY: KSEBMYQBYZTDHS-UHFFFAOYSA-N +INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) +SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 67 +72.020585 161.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2]+, Rule of HR False" +76.030753 288.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 351.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +83.013304 98.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.022925 65.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +87.994364 204.0 "Theoretical m/z 87.994364, Mass diff 0.006 (64.05 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-6H]+, Rule of HR False" +89.002189 652.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +92.025664 37.0 "Theoretical m/z 92.025664, Mass diff 0.026 (278.95 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" +93.033489 37.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 32.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O+H]+, Rule of HR True" +101.038575 55.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +102.046401 195.0 "Theoretical m/z 102.046401, Mass diff 0.046 (454.91 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" +105.069876 121.0 "Theoretical m/z 105.069876, Mass diff 0.07 (665.48 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" +107.049144 50.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 43.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.017844 245.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-5H]+, Rule of HR True" +117.033494 346.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-3H]+, Rule of HR True" +119.049144 138.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-H]+, Rule of HR True" +128.025662 29.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 56.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +131.049142 138.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-3H]+, Rule of HR True" +133.064792 174.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-H]+, Rule of HR True" +135.080442 162.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O+H]+, Rule of HR True" +137.059711 76.0 "Theoretical m/z 137.059711, Mass diff 0.06 (435.85 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +139.075361 109.0 "Theoretical m/z 139.075361, Mass diff 0.075 (542.17 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2+H]+, Rule of HR True" +142.00493 19.0 "Theoretical m/z 142.00493, Mass diff 0.005 (34.72 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-6H]+, Rule of HR False" +143.012755 49.0 "Theoretical m/z 143.012755, Mass diff 0.013 (89.2 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-5H]+, Rule of HR True" +145.028406 290.0 "Theoretical m/z 145.028406, Mass diff 0.028 (195.9 ppm), SMILES O=CC=CC1=CC=C(O)C=C1, Annotation [C9H8O2-3H]+, Rule of HR True" +150.067536 29.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2]+, Rule of HR False" +154.026609 126.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +159.044061 53.0 "Theoretical m/z 159.044061, Mass diff 0.044 (277.11 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-3H]+, Rule of HR True" +160.051886 273.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-2H]+, Rule of HR False" +163.038974 120.0 "Theoretical m/z 163.038974, Mass diff 0.039 (239.11 ppm), SMILES O=C(O)C=CC1=CC=C(O)C=C1, Annotation [C9H8O3-H]+, Rule of HR True" +166.026609 29.0 "Theoretical m/z 166.026609, Mass diff 0.026 (0 ppm), Formula C8H6O4" +173.060255 71.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 363.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +178.06244 23.0 "Theoretical m/z 178.06244, Mass diff 0.062 (350.78 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3]+, Rule of HR False" +179.070265 269.0 "Theoretical m/z 179.070265, Mass diff 0.07 (392.54 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3+H]+, Rule of HR True" +187.075905 23.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.156501 38.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +189.018784 102.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +190.062994 218.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +191.034434 353.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 218.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.050084 111.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +207.065734 159.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +209.060255 106.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +218.203451 253.0 "Theoretical m/z 218.203451, Mass diff 0.203 (0 ppm), Formula C16H26" +218.993372 446.0 "Theoretical m/z 218.993372, Mass diff -0.007 (0 ppm), Formula C9H7O3Si2" +221.081384 192.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +232.073559 31.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +233.005881 100.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +236.08373 18.0 "Theoretical m/z 236.08373, Mass diff 0.083 (0 ppm), Formula C16H12O2" +247.169805 31.0 "Theoretical m/z 247.169805, Mass diff 0.169 (0 ppm), Formula C16H23O2" +249.000796 867.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +251.966756 11.0 "Theoretical m/z 251.966756, Mass diff -0.034 (0 ppm), Formula C16O2Si" +263.16472 36.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +263.948768 55.0 "Theoretical m/z 263.948768, Mass diff -0.052 (0 ppm), Formula C16OSi2" +265.050084 72.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +278.993372 222.0 "Theoretical m/z 278.993372, Mass diff -0.007 (0 ppm), Formula C14H7O3Si2" +293.009022 707.0 "Theoretical m/z 293.009022, Mass diff 0.008 (0 ppm), Formula C15H9O3Si2" +295.938597 20.0 "Theoretical m/z 295.938597, Mass diff -0.062 (0 ppm), Formula C16O3Si2" +306.988287 39.0 "Theoretical m/z 306.988287, Mass diff -0.012 (0 ppm), Formula C15H7O4Si2" +311.019587 25.0 "Theoretical m/z 311.019587, Mass diff 0.019 (0 ppm), Formula C15H11O4Si2" +323.019587 780.0 "Theoretical m/z 323.019587, Mass diff 0.019 (0 ppm), Formula C16H11O4Si2" +337.129137 36.0 "Theoretical m/z 337.129137, Mass diff 0.129 (0 ppm), Formula C16H25O4Si2" +338.136962 1000.0 "Theoretical m/z 338.136962, Mass diff 0.136 (0 ppm), Formula C16H26O4Si2" + +NAME: M000640_A192004-101-xxx_NA_1914,92_PRED_VAR5_ALK_Gulonic acid-1,4-lactone (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1914.92 +PRECURSORMZ: 466.871451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H42O6Si4 +INCHIKEY: SXZYCXMUPBBULW-SKNVOMKLSA-N +INCHI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 +SMILES: C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 7 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 76 +70.00493 39.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCCCO, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 116.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCCCO, Annotation [C3H8O2-5H]+, Rule of HR True" +71.984196 134.0 "Theoretical m/z 71.984196, Mass diff 0.016 (219.5 ppm), SMILES O=C(O)CO, Annotation [C2H4O3-4H]+, Rule of HR False" +76.015496 55.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +77.023321 76.0 "Theoretical m/z 77.023321, Mass diff 0.023 (302.87 ppm), SMILES O=C(O)CO, Annotation [C2H4O3+H]+, Rule of HR True" +80.997105 331.0 "Theoretical m/z 80.997105, Mass diff 0.003 (35.74 ppm), SMILES O=COCCC, Annotation [C4H8O2-7H]+, Rule of HR True" +84.992019 81.0 "Theoretical m/z 84.992019, Mass diff 0.008 (93.9 ppm), SMILES O=COCCO, Annotation [C3H6O3-5H]+, Rule of HR True" +87.007669 56.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 120.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +95.013304 25.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +96.992024 235.0 "Theoretical m/z 96.992024, Mass diff 0.008 (82.22 ppm), SMILES O=C(OCC)CO, Annotation [C4H8O3-7H]+, Rule of HR True" +100.015494 10.0 "Theoretical m/z 100.015494, Mass diff 0.015 (154.94 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-2H]+, Rule of HR False" +101.023319 151.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +103.002588 842.0 "Theoretical m/z 103.002588, Mass diff 0.003 (25.12 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-3H]+, Rule of HR True" +107.033888 12.0 "Theoretical m/z 107.033888, Mass diff 0.034 (316.71 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4+H]+, Rule of HR True" +111.007674 42.0 "Theoretical m/z 111.007674, Mass diff 0.008 (69.14 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-5H]+, Rule of HR True" +113.023324 45.0 "Theoretical m/z 113.023324, Mass diff 0.023 (206.41 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-3H]+, Rule of HR True" +115.002585 74.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=C(OCCO)CO, Annotation [C4H8O4-5H]+, Rule of HR True" +116.010413 76.0 "Theoretical m/z 116.010413, Mass diff 0.01 (89.76 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4-2H]+, Rule of HR False" +117.018238 359.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4-H]+, Rule of HR True" +125.023315 18.0 "Theoretical m/z 125.023315, Mass diff 0.023 (186.52 ppm), SMILES O=C1OC(CCO)CC1, Annotation [C6H10O3-5H]+, Rule of HR True" +127.038965 35.0 "Theoretical m/z 127.038965, Mass diff 0.039 (306.81 ppm), SMILES O=C1OC(CCO)CC1, Annotation [C6H10O3-3H]+, Rule of HR True" +129.018243 501.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-3H]+, Rule of HR True" +131.033893 213.0 "Theoretical m/z 131.033893, Mass diff 0.034 (258.73 ppm), SMILES O=C1OC(CO)C(O)C1, Annotation [C5H8O4-H]+, Rule of HR True" +133.049539 531.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)CC(O)CO, Annotation [C5H12O4-3H]+, Rule of HR True" +141.018784 19.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +142.026058 37.0 "Theoretical m/z 142.026058, Mass diff 0.026 (183.51 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-4H]+, Rule of HR False" +143.033883 163.0 "Theoretical m/z 143.033883, Mass diff 0.034 (236.95 ppm), SMILES O=C1OC(CC1)C(O)CO, Annotation [C6H10O4-3H]+, Rule of HR True" +150.052277 32.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(OCC(O)CO)CO, Annotation [C5H10O5]+, Rule of HR False" +153.075758 37.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.034434 70.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 96.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044452 17.0 "Theoretical m/z 161.044452, Mass diff 0.044 (276.1 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5-H]+, Rule of HR True" +163.060102 18.0 "Theoretical m/z 163.060102, Mass diff 0.06 (368.73 ppm), SMILES O=C1OC(C(O)CO)C(O)C1, Annotation [C6H10O5+H]+, Rule of HR True" +169.013698 87.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 56.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 21.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 34.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 41.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 503.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 182.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.044998 50.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +201.039913 22.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 55.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 449.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 48.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 58.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +219.029348 333.0 "Theoretical m/z 219.029348, Mass diff 0.029 (0 ppm), Formula C11H7O5" +222.125594 21.0 "Theoretical m/z 222.125594, Mass diff 0.125 (0 ppm), Formula C13H18O3" +227.034434 19.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +229.050084 47.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +230.057909 101.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +233.00274 15.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 304.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 106.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +257.044998 12.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +258.052823 15.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +259.060648 31.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +262.120509 23.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +265.050084 19.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +271.060648 79.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +291.086863 19.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 34.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +304.094688 11.0 "Theoretical m/z 304.094688, Mass diff 0.094 (0 ppm), Formula C16H16O6" +305.138899 130.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +316.994175 28.0 "Theoretical m/z 316.994175, Mass diff -0.006 (0 ppm), Formula C12H13O3Si4" +318.146724 37.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +331.006275 24.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +331.923341 58.0 "Theoretical m/z 331.923341, Mass diff -0.077 (0 ppm), Formula C15O6Si2" +333.003937 168.0 "Theoretical m/z 333.003937, Mass diff 0.003 (0 ppm), Formula C17H9O4Si2" +336.157288 27.0 "Theoretical m/z 336.157288, Mass diff 0.157 (0 ppm), Formula C18H24O6" +347.915523 61.0 "Theoretical m/z 347.915523, Mass diff -0.085 (0 ppm), Formula C18O3Si3" +360.999261 93.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +451.08847 13.0 "Theoretical m/z 451.08847, Mass diff 0.088 (0 ppm), Formula C18H27O6Si4" +466.205845 62.0 "Theoretical m/z 466.205845, Mass diff 0.205 (0 ppm), Formula C18H42O6Si4" + +NAME: M000039_A192006-101-xxx_NA_1914,53_TRUE_VAR5_ALK_Histidine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1914.53 +PRECURSORMZ: 371.705451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H33N3O2Si3 +INCHIKEY: HNDVDQJCIGZPNO-YFKPBYRVSA-N +INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 23 +70.00493 16.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 35.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +77.026003 18.0 "Theoretical m/z 77.026003, Mass diff 0.026 (337.7 ppm), SMILES N(=C)C=CCC, Annotation [C5H9N-6H]+, Rule of HR False" +81.044727 34.0 "Theoretical m/z 81.044727, Mass diff 0.045 (552.18 ppm), SMILES N1=CNC(=C1)C, Annotation [C4H6N2-H]+, Rule of HR True" +82.052552 54.0 "Theoretical m/z 82.052552, Mass diff 0.053 (640.88 ppm), SMILES N1=CNC(=C1)C, Annotation [C4H6N2]+, Rule of HR False" +84.0682 30.0 "Theoretical m/z 84.0682, Mass diff 0.068 (811.91 ppm), SMILES C=C(N)CC[N+], Annotation [C4H11N2-3H]+, Rule of HR True" +98.036228 11.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.67 ppm), SMILES O=C([O-])CCC=C, Annotation [C5H7O2-H]+, Rule of HR True" +100.051878 82.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=C([O-])CCC=C, Annotation [C5H7O2+H]+, Rule of HR True" +112.086922 16.0 "Theoretical m/z 112.086922, Mass diff 0.087 (776.09 ppm), SMILES N1=CNC(=C1)CC[N+], Annotation [C5H10N3]+, Rule of HR False" +126.078762 13.0 "Theoretical m/z 126.078762, Mass diff 0.079 (625.09 ppm), SMILES O=CC([N+])CC=CN=C, Annotation [C6H11N2O-H]+, Rule of HR True" +130.073683 11.0 "Theoretical m/z 130.073683, Mass diff 0.074 (566.79 ppm), SMILES O=C([O-])CCCNC=N, Annotation [C5H9N2O2+H]+, Rule of HR True" +131.08151 13.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES O=C([O-])C([N+])CC(=C)N, Annotation [C5H10N2O2+H]+, Rule of HR True" +132.089326 21.0 "Theoretical m/z 132.089326, Mass diff 0.089 (676.71 ppm), SMILES O=C([O-])C([N+])CCNC, Annotation [C5H12N2O2]+, Rule of HR False" +152.997654 44.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +154.065674 1000.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +166.061651 20.0 "Theoretical m/z 166.061651, Mass diff 0.061 (0 ppm), Formula C7H8N3O2" +182.073165 34.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +218.092952 55.0 "Theoretical m/z 218.092952, Mass diff 0.092 (0 ppm), Formula C11H12N3O2" +226.09938 16.0 "Theoretical m/z 226.09938, Mass diff 0.099 (0 ppm), Formula C15H14O2" +238.004137 35.0 "Theoretical m/z 238.004137, Mass diff 0.004 (0 ppm), Formula C15N3O" +253.999051 208.0 "Theoretical m/z 253.999051, Mass diff -0.001 (0 ppm), Formula C15N3O2" +256.999126 12.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +356.070681 17.0 "Theoretical m/z 356.070681, Mass diff 0.07 (0 ppm), Formula C15H18N3O2Si3" + +NAME: M000055_A193001-101-xxx_NA_1919,43_TRUE_VAR5_ALK_Sorbitol (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1919.43 +PRECURSORMZ: 615.269451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H62O6Si6 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +SMILES: C(C(C(C(C(CO)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +70.00493 10.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 13.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 82.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 23.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.03404 16.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 49.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 15.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 31.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023324 123.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 29.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 15.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023322 99.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 23.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.03897 27.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 38.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 505.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.039519 12.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.054626 368.0 "Theoretical m/z 129.054626, Mass diff 0.055 (423.45 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-5H]+, Rule of HR True" +131.070276 124.0 "Theoretical m/z 131.070276, Mass diff 0.07 (536.46 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-3H]+, Rule of HR True" +133.049539 257.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +141.018784 10.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 77.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +150.052283 19.0 "Theoretical m/z 150.052283, Mass diff 0.052 (348.55 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5-2H]+, Rule of HR False" +155.034434 20.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 299.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.023869 14.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 29.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 22.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +175.039519 40.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 22.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +183.086317 42.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCC(O)C(O)C(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.018784 188.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 165.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +202.026609 16.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +203.034434 26.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 204.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 876.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +217.050084 921.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 19.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 54.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 108.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 96.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 12.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +247.060648 29.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +255.029348 42.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +257.044998 16.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.060648 29.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +265.050084 15.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +277.050084 56.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 37.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 48.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 168.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +318.146724 26.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 820.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 27.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.003134 63.0 "Theoretical m/z 331.003134, Mass diff 0.003 (0 ppm), Formula C22H3O4" +345.000796 46.0 "Theoretical m/z 345.000796, Mass diff 0 (0 ppm), Formula C22H5O3Si" +419.001189 19.0 "Theoretical m/z 419.001189, Mass diff 0.001 (0 ppm), Formula C24H7O6Si" +420.999261 31.0 "Theoretical m/z 420.999261, Mass diff -0.001 (0 ppm), Formula C22H13O2Si4" + +NAME: M000687_A193002-101-xxx_NA_1913,17_TRUE_VAR5_ALK_Mannitol (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1913.17 +PRECURSORMZ: 615.269451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H62O6Si6 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +SMILES: C(C(C(C(C(CO)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 60 +70.00493 11.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 41.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +76.051881 16.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.03404 12.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 58.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 18.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 134.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023324 117.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 33.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 16.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023322 95.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 906.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 22.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.03897 25.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 33.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 555.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.039519 11.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.054626 407.0 "Theoretical m/z 129.054626, Mass diff 0.055 (423.45 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-5H]+, Rule of HR True" +131.070276 139.0 "Theoretical m/z 131.070276, Mass diff 0.07 (536.46 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-3H]+, Rule of HR True" +133.049539 261.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +143.070819 67.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 25.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.052283 18.0 "Theoretical m/z 150.052283, Mass diff 0.052 (348.55 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5-2H]+, Rule of HR False" +155.034434 19.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 334.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.023869 15.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 26.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 19.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.060255 14.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 31.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 16.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +183.086317 39.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCC(O)C(O)C(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.018784 187.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 156.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 23.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 194.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 919.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 10.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 928.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 15.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 53.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 116.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 79.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 17.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +255.029348 42.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +257.044998 13.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.060648 26.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +265.050084 12.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +277.050084 58.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 46.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 55.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 167.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +319.154549 1000.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 31.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.003134 66.0 "Theoretical m/z 331.003134, Mass diff 0.003 (0 ppm), Formula C22H3O4" +345.000796 52.0 "Theoretical m/z 345.000796, Mass diff 0 (0 ppm), Formula C22H5O3Si" +419.001189 19.0 "Theoretical m/z 419.001189, Mass diff 0.001 (0 ppm), Formula C24H7O6Si" +420.999261 32.0 "Theoretical m/z 420.999261, Mass diff -0.001 (0 ppm), Formula C22H13O2Si4" + +NAME: M000689_A193009-101-xxx_NA_1928,52_TRUE_VAR5_ALK_Hexadecanoic acid methyl ester (FAME MIX) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1928.52 +PRECURSORMZ: 270.456451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H34O2 +INCHIKEY: FLIACVVOZYBSBS-UHFFFAOYSA-N +INCHI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 +SMILES: CCCCCCCCCCCCCCCC(=O)OC +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 26 +70.077704 33.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 73.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +76.0313 16.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 18.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 37.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 115.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +87.044056 1000.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(OC)CC, Annotation [C4H8O2-H]+, Rule of HR True" +93.03404 12.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 27.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 84.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +101.059703 94.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(OC)CCC, Annotation [C5H10O2-H]+, Rule of HR True" +109.028954 12.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.11683 27.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.075359 39.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(OC)CCCC, Annotation [C6H12O2-H]+, Rule of HR True" +125.13247 13.0 "Theoretical m/z 125.13247, Mass diff 0.132 (1059.76 ppm), SMILES CCCCCCCCC, Annotation [C9H20-3H]+, Rule of HR True" +129.091007 91.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(OC)CCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +143.106662 205.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(OC)CCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +157.122303 32.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES O=C(OC)CCCCCCC, Annotation [C9H18O2-H]+, Rule of HR True" +171.137958 57.0 "Theoretical m/z 171.137958, Mass diff 0.138 (806.77 ppm), SMILES O=C(OC)CCCCCCCC, Annotation [C10H20O2-H]+, Rule of HR True" +185.153614 56.0 "Theoretical m/z 185.153614, Mass diff 0.154 (830.34 ppm), SMILES O=C(OC)CCCCCCCCC, Annotation [C11H22O2-H]+, Rule of HR True" +199.242033 48.0 "Theoretical m/z 199.242033, Mass diff 0.242 (1216.25 ppm), SMILES CCCCCCCCCCCCCC, Annotation [C14H30+H]+, Rule of HR True" +213.257673 22.0 "Theoretical m/z 213.257673, Mass diff 0.258 (1209.73 ppm), SMILES CCCCCCCCCCCCCCC, Annotation [C15H32+H]+, Rule of HR True" +227.20055 92.0 "Theoretical m/z 227.20055, Mass diff 0.201 (883.48 ppm), SMILES O=C(OC)CCCCCCCCCCCC, Annotation [C14H28O2-H]+, Rule of HR True" +239.236942 36.0 "Theoretical m/z 239.236942, Mass diff 0.237 (991.39 ppm), SMILES O=CCCCCCCCCCCCCCCC, Annotation [C16H32O-H]+, Rule of HR True" +241.252592 24.0 "Theoretical m/z 241.252592, Mass diff 0.253 (1048.1 ppm), SMILES O=CCCCCCCCCCCCCCCC, Annotation [C16H32O+H]+, Rule of HR True" +270.255341 47.0 "Theoretical m/z 270.255341, Mass diff 0.255 (945.71 ppm), SMILES O=C(OC)CCCCCCCCCCCCCCC, Annotation [C17H34O2]+, Rule of HR False" + +NAME: M000670_A193014-101-xxx_NA_1919,49_PRED_VAR5_ALK_Glutamine, N-acetyl-, DL- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1919.49 +PRECURSORMZ: 332.548451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H28N2O4Si2 +INCHIKEY: KSMRODHGGIIXDV-YFKPBYRVSA-N +INCHI: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 +SMILES: CC(=O)N[C@@H](CCC(=O)N)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 63 +70.028741 10.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +71.012758 14.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +72.044391 58.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(N)CC, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 45.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +82.028739 66.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CCCCN, Annotation [C4H9NO-5H]+, Rule of HR True" +83.036564 82.0 "Theoretical m/z 83.036564, Mass diff 0.037 (440.53 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-4H]+, Rule of HR False" +84.044389 169.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(N)CCC, Annotation [C4H9NO-3H]+, Rule of HR True" +87.044056 15.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-H]+, Rule of HR True" +89.059706 13.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +90.054953 90.0 "Theoretical m/z 90.054953, Mass diff 0.055 (610.58 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2+H]+, Rule of HR True" +97.028406 33.0 "Theoretical m/z 97.028406, Mass diff 0.028 (292.84 ppm), SMILES O=CCCCC=O, Annotation [C5H8O2-3H]+, Rule of HR True" +98.060037 33.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=C(NCCC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +99.055292 236.0 "Theoretical m/z 99.055292, Mass diff 0.055 (558.5 ppm), SMILES O=C(N)CCCN, Annotation [C4H10N2O-3H]+, Rule of HR True" +102.054958 11.0 "Theoretical m/z 102.054958, Mass diff 0.055 (538.8 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-H]+, Rule of HR True" +103.086592 27.0 "Theoretical m/z 103.086592, Mass diff 0.087 (840.7 ppm), SMILES O=C(N)CCCN, Annotation [C4H10N2O+H]+, Rule of HR True" +111.031483 10.0 "Theoretical m/z 111.031483, Mass diff 0.031 (283.63 ppm), SMILES O=CCCCC(=O)N, Annotation [C5H9NO2-4H]+, Rule of HR False" +112.039308 34.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CCCCC(=O)N, Annotation [C5H9NO2-3H]+, Rule of HR True" +115.038974 92.0 "Theoretical m/z 115.038974, Mass diff 0.039 (338.91 ppm), SMILES O=CCCCC(=O)O, Annotation [C5H8O3-H]+, Rule of HR True" +116.034221 241.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +125.047131 60.0 "Theoretical m/z 125.047131, Mass diff 0.047 (377.05 ppm), SMILES O=CCCCNC(=O)C, Annotation [C6H11NO2-4H]+, Rule of HR False" +126.054956 104.0 "Theoretical m/z 126.054956, Mass diff 0.055 (436.16 ppm), SMILES O=CCCCNC(=O)C, Annotation [C6H11NO2-3H]+, Rule of HR True" +128.034219 170.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CCCC(N)C(=O)O, Annotation [C5H9NO3-3H]+, Rule of HR True" +130.049869 58.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)CCCC(=O)N, Annotation [C5H9NO3-H]+, Rule of HR True" +131.08151 220.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES O=CC(N)CCC(=O)N, Annotation [C5H10N2O2+H]+, Rule of HR True" +134.036779 13.0 "Theoretical m/z 134.036779, Mass diff 0.036 (0 ppm), Formula C8H6O2" +139.026394 27.0 "Theoretical m/z 139.026394, Mass diff 0.026 (189.89 ppm), SMILES O=CNC(C=O)CCC=O, Annotation [C6H9NO3-4H]+, Rule of HR False" +140.034219 30.0 "Theoretical m/z 140.034219, Mass diff 0.034 (244.42 ppm), SMILES O=CNC(C=O)CCC=O, Annotation [C6H9NO3-3H]+, Rule of HR True" +142.073676 38.0 "Theoretical m/z 142.073676, Mass diff 0.074 (518.84 ppm), SMILES O=C(N)CCCNC(=O)C, Annotation [C6H12N2O2-2H]+, Rule of HR False" +144.065525 435.0 "Theoretical m/z 144.065525, Mass diff 0.066 (455.03 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3-H]+, Rule of HR True" +151.003134 12.0 "Theoretical m/z 151.003134, Mass diff 0.003 (0 ppm), Formula C7H3O4" +153.04205 24.0 "Theoretical m/z 153.04205, Mass diff 0.042 (274.83 ppm), SMILES O=CCCC(C=O)NC(=O)C, Annotation [C7H11NO3-4H]+, Rule of HR False" +155.045114 353.0 "Theoretical m/z 155.045114, Mass diff 0.045 (291.06 ppm), SMILES O=CNC(C=O)CCC(=O)N, Annotation [C6H10N2O3-3H]+, Rule of HR True" +156.029138 1000.0 "Theoretical m/z 156.029138, Mass diff 0.029 (186.78 ppm), SMILES O=CNC(C(=O)O)CCC=O, Annotation [C6H9NO4-3H]+, Rule of HR True" +159.076414 39.0 "Theoretical m/z 159.076414, Mass diff 0.076 (480.59 ppm), SMILES O=CNC(C=O)CCC(=O)N, Annotation [C6H10N2O3+H]+, Rule of HR True" +168.042259 13.0 "Theoretical m/z 168.042259, Mass diff 0.042 (0 ppm), Formula C8H8O4" +171.076419 22.0 "Theoretical m/z 171.076419, Mass diff 0.076 (446.9 ppm), SMILES O=CC(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O3-H]+, Rule of HR True" +173.055683 114.0 "Theoretical m/z 173.055683, Mass diff 0.056 (321.87 ppm), SMILES O=CNC(C(=O)O)CCC(=O)N, Annotation [C6H10N2O4-H]+, Rule of HR True" +182.073165 33.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 53.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 81.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.086988 204.0 "Theoretical m/z 189.086988, Mass diff 0.087 (460.26 ppm), SMILES O=C(O)C(NC(=O)C)CCC(=O)N, Annotation [C7H12N2O4+H]+, Rule of HR True" +197.060255 24.0 "Theoretical m/z 197.060255, Mass diff 0.06 (0 ppm), Formula C13H9O2" +198.06808 34.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +199.998792 25.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.026609 124.0 "Theoretical m/z 202.026609, Mass diff 0.026 (0 ppm), Formula C11H6O4" +206.118104 10.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +214.062994 17.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 696.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +227.034434 27.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +228.042259 31.0 "Theoretical m/z 228.042259, Mass diff 0.042 (0 ppm), Formula C13H8O4" +230.057909 236.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +242.009357 31.0 "Theoretical m/z 242.009357, Mass diff 0.009 (0 ppm), Formula C11H8NO2Si2" +246.004271 11.0 "Theoretical m/z 246.004271, Mass diff 0.004 (0 ppm), Formula C10H8NO3Si2" +258.004271 50.0 "Theoretical m/z 258.004271, Mass diff 0.004 (0 ppm), Formula C11H8NO3Si2" +261.003937 11.0 "Theoretical m/z 261.003937, Mass diff 0.003 (0 ppm), Formula C11H9O4Si2" +271.983536 32.0 "Theoretical m/z 271.983536, Mass diff -0.017 (0 ppm), Formula C11H6NO4Si2" +273.999186 21.0 "Theoretical m/z 273.999186, Mass diff -0.001 (0 ppm), Formula C11H8NO4Si2" +276.014836 33.0 "Theoretical m/z 276.014836, Mass diff 0.014 (0 ppm), Formula C11H10NO4Si2" +289.010085 37.0 "Theoretical m/z 289.010085, Mass diff 0.01 (0 ppm), Formula C11H9N2O4Si2" +298.994435 28.0 "Theoretical m/z 298.994435, Mass diff -0.006 (0 ppm), Formula C12H7N2O4Si2" +300.014836 51.0 "Theoretical m/z 300.014836, Mass diff 0.014 (0 ppm), Formula C13H10NO4Si2" +317.041385 49.0 "Theoretical m/z 317.041385, Mass diff 0.041 (0 ppm), Formula C13H13N2O4Si2" +332.15876 10.0 "Theoretical m/z 332.15876, Mass diff 0.158 (0 ppm), Formula C13H28N2O4Si2" + +NAME: M001025_A193019-101-xxx_NA_1936,78_TRUE_VAR5_ALK_Theophylline (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1936.78 +PRECURSORMZ: 252.349451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16N4O2Si +INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N +INCHI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 58 +69.992357 139.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 146.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +75.981793 25.0 "Theoretical m/z 75.981793, Mass diff 0.018 (239.56 ppm), SMILES O=CC=CN=C, Annotation [C4H5NO-7H]+, Rule of HR True" +79.029075 40.0 "Theoretical m/z 79.029075, Mass diff 0.029 (368.03 ppm), SMILES N(=C)C(=C)NC, Annotation [C4H8N2-5H]+, Rule of HR True" +80.024324 55.0 "Theoretical m/z 80.024324, Mass diff 0.024 (304.05 ppm), SMILES N1=CNC=C1N, Annotation [C3H5N3-3H]+, Rule of HR True" +81.044725 123.0 "Theoretical m/z 81.044725, Mass diff 0.045 (552.16 ppm), SMILES N(=C)C(=C)NC, Annotation [C4H8N2-3H]+, Rule of HR True" +83.060375 58.0 "Theoretical m/z 83.060375, Mass diff 0.06 (727.41 ppm), SMILES N(=C)C(=C)NC, Annotation [C4H8N2-H]+, Rule of HR True" +84.008005 506.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CN(C=O)C, Annotation [C3H5NO2-3H]+, Rule of HR True" +87.055286 49.0 "Theoretical m/z 87.055286, Mass diff 0.055 (635.47 ppm), SMILES O=C(NC)NC, Annotation [C3H8N2O-H]+, Rule of HR True" +91.01839 92.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.00834 78.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +94.039972 294.0 "Theoretical m/z 94.039972, Mass diff 0.04 (425.23 ppm), SMILES N1=CNC=C1NC, Annotation [C4H7N3-3H]+, Rule of HR True" +97.03964 42.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.071272 92.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N1=CNC=C1NC, Annotation [C4H7N3+H]+, Rule of HR True" +100.026732 166.0 "Theoretical m/z 100.026732, Mass diff 0.027 (267.32 ppm), SMILES O=CN(C(=O)N)C, Annotation [C3H6N2O2-2H]+, Rule of HR False" +102.042382 58.0 "Theoretical m/z 102.042382, Mass diff 0.042 (415.51 ppm), SMILES O=CN(C(=O)N)C, Annotation [C3H6N2O2]+, Rule of HR False" +104.000511 20.0 "Theoretical m/z 104.000511, Mass diff 0.001 (4.91 ppm), SMILES O=C(C=CN=C)NC, Annotation [C5H8N2O-8H]+, Rule of HR False" +106.003585 22.0 "Theoretical m/z 106.003585, Mass diff 0.004 (33.82 ppm), SMILES O=CC=1NC=NC=1(N), Annotation [C4H5N3O-5H]+, Rule of HR True" +107.023986 47.0 "Theoretical m/z 107.023986, Mass diff 0.024 (224.17 ppm), SMILES O=C(C=CN=C)NC, Annotation [C5H8N2O-5H]+, Rule of HR True" +108.019235 70.0 "Theoretical m/z 108.019235, Mass diff 0.019 (178.1 ppm), SMILES O=CC=1NC=NC=1(N), Annotation [C4H5N3O-3H]+, Rule of HR True" +110.034885 31.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=CC=1NC=NC=1(N), Annotation [C4H5N3O-H]+, Rule of HR True" +111.055286 87.0 "Theoretical m/z 111.055286, Mass diff 0.055 (498.07 ppm), SMILES O=C(C=CN=C)NC, Annotation [C5H8N2O-H]+, Rule of HR True" +113.034555 60.0 "Theoretical m/z 113.034555, Mass diff 0.035 (305.79 ppm), SMILES O=CN(C(=O)NC)C, Annotation [C4H8N2O2-3H]+, Rule of HR True" +116.081839 10.0 "Theoretical m/z 116.081839, Mass diff 0.082 (705.5 ppm), SMILES O=C(NC)C(N)=CN, Annotation [C4H9N3O+H]+, Rule of HR True" +118.041865 16.0 "Theoretical m/z 118.041865, Mass diff 0.041 (0 ppm), Formula C8H6O" +119.013304 26.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +119.995432 45.0 "Theoretical m/z 119.995432, Mass diff 0.005 (38.07 ppm), SMILES O=C1C=CNC(=O)N1C, Annotation [C5H6N2O2-6H]+, Rule of HR False" +122.03489 77.0 "Theoretical m/z 122.03489, Mass diff 0.035 (285.99 ppm), SMILES O=C(NC)C1=CN=CN1, Annotation [C5H7N3O-3H]+, Rule of HR True" +125.034557 90.0 "Theoretical m/z 125.034557, Mass diff 0.035 (276.46 ppm), SMILES O=C1C=CNC(=O)N1C, Annotation [C5H6N2O2-H]+, Rule of HR True" +133.003255 10.0 "Theoretical m/z 133.003255, Mass diff 0.003 (24.47 ppm), SMILES O=CN(C(=O)C=CN=C)C, Annotation [C6H8N2O2-7H]+, Rule of HR True" +133.998504 15.0 "Theoretical m/z 133.998504, Mass diff 0.002 (11.17 ppm), SMILES O=CNC=1N=CNC=1(C=O), Annotation [C5H5N3O2-5H]+, Rule of HR True" +135.030135 450.0 "Theoretical m/z 135.030135, Mass diff 0.03 (223.22 ppm), SMILES O=C(NC)C=1NC=NC=1(N), Annotation [C5H8N4O-5H]+, Rule of HR True" +138.029804 26.0 "Theoretical m/z 138.029804, Mass diff 0.03 (215.97 ppm), SMILES O=CNC=1N=CNC=1(C=O), Annotation [C5H5N3O2-H]+, Rule of HR True" +139.050205 138.0 "Theoretical m/z 139.050205, Mass diff 0.05 (361.19 ppm), SMILES O=C1C=CN(C(=O)N1C)C, Annotation [C6H8N2O2-H]+, Rule of HR True" +142.061109 10.0 "Theoretical m/z 142.061109, Mass diff 0.061 (430.35 ppm), SMILES O=C1NC=C(N)C(=O)N1C, Annotation [C5H7N3O2+H]+, Rule of HR True" +150.029809 42.0 "Theoretical m/z 150.029809, Mass diff 0.03 (198.73 ppm), SMILES O=CN(C(=O)C1=CN=CN1)C, Annotation [C6H7N3O2-3H]+, Rule of HR True" +152.04545 154.0 "Theoretical m/z 152.04545, Mass diff 0.045 (299.01 ppm), SMILES O=C1C(N)=CN(C(=O)N1C)C, Annotation [C6H9N3O2-3H]+, Rule of HR True" +155.092741 19.0 "Theoretical m/z 155.092741, Mass diff 0.093 (598.33 ppm), SMILES O=C(NC)C=1NC=NC=1(NC), Annotation [C6H10N4O+H]+, Rule of HR True" +163.037625 27.0 "Theoretical m/z 163.037625, Mass diff 0.038 (230.83 ppm), SMILES O=C1C=C(N=C)N(C(=O)N1C)C, Annotation [C7H9N3O2-4H]+, Rule of HR False" +165.040699 11.0 "Theoretical m/z 165.040699, Mass diff 0.041 (246.66 ppm), SMILES O=C2NC=1N=CNC=1C(=O)N2C, Annotation [C6H6N4O2-H]+, Rule of HR True" +166.048524 50.0 "Theoretical m/z 166.048524, Mass diff 0.049 (292.31 ppm), SMILES O=C2NC=1N=CNC=1C(=O)N2C, Annotation [C6H6N4O2]+, Rule of HR False" +167.056349 80.0 "Theoretical m/z 167.056349, Mass diff 0.056 (337.42 ppm), SMILES O=C2NC=1N=CNC=1C(=O)N2C, Annotation [C6H6N4O2+H]+, Rule of HR True" +177.078979 20.0 "Theoretical m/z 177.078979, Mass diff 0.078 (0 ppm), Formula C10H11NO2" +178.086804 171.0 "Theoretical m/z 178.086804, Mass diff 0.086 (0 ppm), Formula C10H12NO2" +180.064179 87.0 "Theoretical m/z 180.064179, Mass diff 0.064 (356.55 ppm), SMILES O=C2C=1NC=NC=1N(C(=O)N2C)C, Annotation [C7H8N4O2]+, Rule of HR False" +182.079822 63.0 "Theoretical m/z 182.079822, Mass diff 0.08 (438.58 ppm), SMILES O=C(CNC=NC)N(C(=O)NC)C, Annotation [C7H11N4O2-H]+, Rule of HR True" +192.997048 22.0 "Theoretical m/z 192.997048, Mass diff -0.004 (0 ppm), Formula C9HN4Si" +193.999051 35.0 "Theoretical m/z 193.999051, Mass diff -0.001 (0 ppm), Formula C10N3O2" +196.991962 10.0 "Theoretical m/z 196.991962, Mass diff -0.009 (0 ppm), Formula C8HN4OSi" +207.012698 78.0 "Theoretical m/z 207.012698, Mass diff 0.012 (0 ppm), Formula C10H3N4Si" +208.991962 180.0 "Theoretical m/z 208.991962, Mass diff -0.009 (0 ppm), Formula C9HN4OSi" +220.991962 13.0 "Theoretical m/z 220.991962, Mass diff -0.009 (0 ppm), Formula C10HN4OSi" +223.007612 100.0 "Theoretical m/z 223.007612, Mass diff 0.007 (0 ppm), Formula C10H3N4OSi" +235.065127 10.0 "Theoretical m/z 235.065127, Mass diff 0.065 (0 ppm), Formula C9H11N4O2Si" +236.085528 81.0 "Theoretical m/z 236.085528, Mass diff 0.085 (0 ppm), Formula C10H14N3O2Si" +236.986877 1000.0 "Theoretical m/z 236.986877, Mass diff -0.014 (0 ppm), Formula C10HN4O2Si" +251.096427 54.0 "Theoretical m/z 251.096427, Mass diff 0.096 (0 ppm), Formula C10H15N4O2Si" +252.104252 691.0 "Theoretical m/z 252.104252, Mass diff 0.104 (0 ppm), Formula C10H16N4O2Si" + +NAME: M000056_A194001-101-xxx_NA_1924,07_TRUE_VAR5_ALK_Galactitol (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1924.07 +PRECURSORMZ: 615.269451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H62O6Si6 +INCHIKEY: FBPFZTCFMRRESA-UHFFFAOYSA-N +INCHI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 +SMILES: C(C(C(C(C(CO)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 55 +72.02058 61.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 12.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.03404 22.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 25.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.044053 54.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023324 142.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 36.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 24.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023322 58.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 829.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +113.060255 54.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.03897 63.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.05462 315.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-3H]+, Rule of HR True" +127.039519 12.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.054626 211.0 "Theoretical m/z 129.054626, Mass diff 0.055 (423.45 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-5H]+, Rule of HR True" +131.070276 73.0 "Theoretical m/z 131.070276, Mass diff 0.07 (536.46 ppm), SMILES OCC(O)C(O)CCC, Annotation [C6H14O3-3H]+, Rule of HR True" +133.049539 147.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +141.018784 12.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.070819 49.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028954 30.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +150.052283 11.0 "Theoretical m/z 150.052283, Mass diff 0.052 (348.55 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5-2H]+, Rule of HR False" +155.034434 14.0 "Theoretical m/z 155.034434, Mass diff 0.034 (0 ppm), Formula C7H7O4" +157.050084 157.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.023869 13.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.039519 15.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.013698 18.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.060255 22.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 21.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 11.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +183.086317 25.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCC(O)C(O)C(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.018784 102.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 139.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 13.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 204.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 470.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 17.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.081384 33.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +229.050084 46.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.029348 82.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 31.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +247.060648 15.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +255.029348 29.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +259.060648 36.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +277.050084 43.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 25.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 31.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" +307.118163 247.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +315.086863 10.0 "Theoretical m/z 315.086863, Mass diff 0.086 (0 ppm), Formula C17H15O6" +319.154549 382.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 12.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.003134 66.0 "Theoretical m/z 331.003134, Mass diff 0.003 (0 ppm), Formula C22H3O4" +345.000796 29.0 "Theoretical m/z 345.000796, Mass diff 0 (0 ppm), Formula C22H5O3Si" +419.001189 17.0 "Theoretical m/z 419.001189, Mass diff 0.001 (0 ppm), Formula C24H7O6Si" +420.999261 28.0 "Theoretical m/z 420.999261, Mass diff -0.001 (0 ppm), Formula C22H13O2Si4" + +NAME: M000035_A194002-101-xxx_NA_1934,12_TRUE_VAR5_ALK_Tyrosine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1934.12 +PRECURSORMZ: 397.739451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO3Si3 +INCHIKEY: OUYCCCASQSFEME-UHFFFAOYSA-N +INCHI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) +SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +71.012758 11.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-3H]+, Rule of HR True" +72.044391 30.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 13.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 25.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.01565 19.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.047128 17.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +91.054226 31.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.030748 364.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +103.054223 32.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.069873 18.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +115.039519 16.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.057301 27.0 "Theoretical m/z 117.057301, Mass diff 0.057 (489.75 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-4H]+, Rule of HR False" +130.041317 42.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-4H]+, Rule of HR False" +132.056967 45.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-2H]+, Rule of HR False" +133.064792 50.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O=CCCC1=CC=CC=C1, Annotation [C9H10O-H]+, Rule of HR True" +135.067862 20.0 "Theoretical m/z 135.067862, Mass diff 0.068 (502.68 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" +146.060037 12.0 "Theoretical m/z 146.060037, Mass diff 0.06 (411.21 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-3H]+, Rule of HR True" +160.052429 13.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.062781 38.0 "Theoretical m/z 163.062781, Mass diff 0.063 (385.16 ppm), SMILES O=CC(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO2-2H]+, Rule of HR False" +165.054615 18.0 "Theoretical m/z 165.054615, Mass diff 0.055 (331 ppm), SMILES O=C(O)CCC1=CC=C(O)C=C1, Annotation [C9H10O3-H]+, Rule of HR True" +174.031694 13.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +176.047344 12.0 "Theoretical m/z 176.047344, Mass diff 0.047 (0 ppm), Formula C10H8O3" +177.055169 12.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +179.070819 127.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +192.102454 26.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +207.08099 10.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 13.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +264.996119 13.0 "Theoretical m/z 264.996119, Mass diff -0.004 (0 ppm), Formula C13H9OSi3" +280.003468 105.0 "Theoretical m/z 280.003468, Mass diff 0.003 (0 ppm), Formula C18H2NO3" +353.986283 25.0 "Theoretical m/z 353.986283, Mass diff -0.014 (0 ppm), Formula C18H8NO2Si3" +382.075098 12.0 "Theoretical m/z 382.075098, Mass diff 0.075 (0 ppm), Formula C18H20NO3Si3" + +NAME: M000643_A194009-101-xxx_NA_1944,05_TRUE_VAR5_ALK_Glucaric acid-1,4-lactone (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1944.05 +PRECURSORMZ: 480.854451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H40O7Si4 +INCHIKEY: XECPAIJNBXCOBO-MMPJQOAZSA-N +INCHI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1 +SMILES: [C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 69 +70.00493 16.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCCCO, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 20.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCCCO, Annotation [C3H8O2-5H]+, Rule of HR True" +71.984196 81.0 "Theoretical m/z 71.984196, Mass diff 0.016 (219.5 ppm), SMILES O=C(O)CO, Annotation [C2H4O3-4H]+, Rule of HR False" +76.015496 31.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +83.012753 58.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-7H]+, Rule of HR True" +84.992019 28.0 "Theoretical m/z 84.992019, Mass diff 0.008 (93.9 ppm), SMILES O=COCCO, Annotation [C3H6O3-5H]+, Rule of HR True" +87.007669 29.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 18.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +94.976369 40.0 "Theoretical m/z 94.976369, Mass diff 0.024 (248.75 ppm), SMILES O=COCCC=O, Annotation [C4H6O3-7H]+, Rule of HR True" +99.007669 40.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-3H]+, Rule of HR True" +101.023319 55.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=C1OCC(O)C1, Annotation [C4H6O3-H]+, Rule of HR True" +101.994763 179.0 "Theoretical m/z 101.994763, Mass diff 0.005 (51.35 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-4H]+, Rule of HR False" +103.002588 266.0 "Theoretical m/z 103.002588, Mass diff 0.003 (25.12 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4-3H]+, Rule of HR True" +111.007674 36.0 "Theoretical m/z 111.007674, Mass diff 0.008 (69.14 ppm), SMILES O=C1OC(C)C(O)C1, Annotation [C5H8O3-5H]+, Rule of HR True" +112.986938 70.0 "Theoretical m/z 112.986938, Mass diff 0.013 (115.6 ppm), SMILES O=COCC(O)C=O, Annotation [C4H6O4-5H]+, Rule of HR True" +115.002585 49.0 "Theoretical m/z 115.002585, Mass diff 0.003 (22.48 ppm), SMILES O=COC(CO)CO, Annotation [C4H8O4-5H]+, Rule of HR True" +117.018238 83.0 "Theoretical m/z 117.018238, Mass diff 0.018 (155.88 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4-H]+, Rule of HR True" +119.033888 47.0 "Theoretical m/z 119.033888, Mass diff 0.034 (284.77 ppm), SMILES O=C1OCC(O)C1(O), Annotation [C4H6O4+H]+, Rule of HR True" +127.002593 47.0 "Theoretical m/z 127.002593, Mass diff 0.003 (20.42 ppm), SMILES O=COC(CO)CC=O, Annotation [C5H8O4-5H]+, Rule of HR True" +129.018243 246.0 "Theoretical m/z 129.018243, Mass diff 0.018 (141.42 ppm), SMILES O=C1OC(C)C(O)C1(O), Annotation [C5H8O4-3H]+, Rule of HR True" +130.997506 175.0 "Theoretical m/z 130.997506, Mass diff 0.002 (19.03 ppm), SMILES O=COCC(O)C(=O)O, Annotation [C4H6O5-3H]+, Rule of HR True" +133.013157 406.0 "Theoretical m/z 133.013157, Mass diff 0.013 (98.92 ppm), SMILES O=COCC(O)C(=O)O, Annotation [C4H6O5-H]+, Rule of HR True" +141.018243 32.0 "Theoretical m/z 141.018243, Mass diff 0.018 (129.38 ppm), SMILES O=CCC1OC(=O)CC1(O), Annotation [C6H8O4-3H]+, Rule of HR True" +142.997497 401.0 "Theoretical m/z 142.997497, Mass diff 0.002 (17.51 ppm), SMILES O=COC(CO)C(O)C=O, Annotation [C5H8O5-5H]+, Rule of HR True" +150.052277 21.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(O)C(O)CC(O)CO, Annotation [C5H10O5]+, Rule of HR False" +156.005322 13.0 "Theoretical m/z 156.005322, Mass diff 0.005 (34.11 ppm), SMILES O=CCC1OC(=O)C(O)C1(O), Annotation [C6H8O5-4H]+, Rule of HR False" +157.013147 39.0 "Theoretical m/z 157.013147, Mass diff 0.013 (83.74 ppm), SMILES O=CCC1OC(=O)C(O)C1(O), Annotation [C6H8O5-3H]+, Rule of HR True" +159.028797 16.0 "Theoretical m/z 159.028797, Mass diff 0.029 (181.11 ppm), SMILES O=CCC1OC(=O)C(O)C1(O), Annotation [C6H8O5-H]+, Rule of HR True" +161.008066 15.0 "Theoretical m/z 161.008066, Mass diff 0.008 (50.1 ppm), SMILES O=COC(CO)C(O)C(=O)O, Annotation [C5H8O6-3H]+, Rule of HR True" +163.023716 17.0 "Theoretical m/z 163.023716, Mass diff 0.024 (145.49 ppm), SMILES O=COC(CO)C(O)C(=O)O, Annotation [C5H8O6-H]+, Rule of HR True" +169.013698 65.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.060255 16.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.023716 13.0 "Theoretical m/z 175.023716, Mass diff 0.024 (135.52 ppm), SMILES O=CC(O)C1OC(=O)C(O)C1(O), Annotation [C6H8O6-H]+, Rule of HR True" +177.039366 63.0 "Theoretical m/z 177.039366, Mass diff 0.039 (222.4 ppm), SMILES O=CC(O)C1OC(=O)C(O)C1(O), Annotation [C6H8O6+H]+, Rule of HR True" +185.044998 16.0 "Theoretical m/z 185.044998, Mass diff 0.044 (0 ppm), Formula C8H9O5" +187.060648 22.0 "Theoretical m/z 187.060648, Mass diff 0.06 (0 ppm), Formula C8H11O5" +189.018784 174.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 90.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +201.039913 30.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 146.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 27.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +215.070819 40.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 1000.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 44.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 79.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +229.034828 16.0 "Theoretical m/z 229.034828, Mass diff 0.034 (0 ppm), Formula C9H9O7" +230.057909 25.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +231.029348 31.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +233.00274 21.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +243.029348 15.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +244.037173 251.0 "Theoretical m/z 244.037173, Mass diff 0.037 (0 ppm), Formula C13H8O5" +247.060648 10.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +257.044998 63.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +285.039913 85.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +291.086863 50.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 86.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +303.050478 22.0 "Theoretical m/z 303.050478, Mass diff 0.05 (0 ppm), Formula C15H11O7" +305.066128 70.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +318.146724 13.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 34.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +331.081778 56.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +333.003528 28.0 "Theoretical m/z 333.003528, Mass diff 0.003 (0 ppm), Formula C18H5O7" +345.097428 15.0 "Theoretical m/z 345.097428, Mass diff 0.097 (0 ppm), Formula C18H17O7" +347.001189 54.0 "Theoretical m/z 347.001189, Mass diff 0.001 (0 ppm), Formula C18H7O6Si" +374.999655 11.0 "Theoretical m/z 374.999655, Mass diff -0.001 (0 ppm), Formula C14H15O5Si4" +378.994569 24.0 "Theoretical m/z 378.994569, Mass diff -0.006 (0 ppm), Formula C13H15O6Si4" +465.067734 29.0 "Theoretical m/z 465.067734, Mass diff 0.067 (0 ppm), Formula C18H25O7Si4" +480.18511 33.0 "Theoretical m/z 480.18511, Mass diff 0.185 (0 ppm), Formula C18H40O7Si4" + +NAME: M001028_A194016-101-xxx_NA_1941,1_TRUE_VAR5_ALK_Mannosamine, N-acetyl- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1941.1 +PRECURSORMZ: 509.940451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H47NO6Si4 +INCHIKEY: MBLBDJOUHNCFQT-WCTZXXKLSA-N +INCHI: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1 +SMILES: CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 49 +70.028741 19.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 42.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.051881 42.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +79.042199 13.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +80.050024 46.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +83.012755 18.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-5H]+, Rule of HR True" +84.008005 24.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +87.044056 14.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=CCC(O)C, Annotation [C4H8O2-H]+, Rule of HR True" +89.023324 56.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +96.008002 21.0 "Theoretical m/z 96.008002, Mass diff 0.008 (83.36 ppm), SMILES O=CNC(C=O)C, Annotation [C4H7NO2-5H]+, Rule of HR True" +98.023658 13.0 "Theoretical m/z 98.023658, Mass diff 0.024 (241.41 ppm), SMILES O=CC(N)C(O)C, Annotation [C4H9NO2-5H]+, Rule of HR True" +99.031477 15.0 "Theoretical m/z 99.031477, Mass diff 0.031 (317.95 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-2H]+, Rule of HR False" +100.039302 57.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCNC(=O)C, Annotation [C4H7NO2-H]+, Rule of HR True" +103.038974 108.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-H]+, Rule of HR True" +108.021129 10.0 "Theoretical m/z 108.021129, Mass diff 0.021 (0 ppm), Formula C6H4O2" +113.023322 14.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES O=CCC(O)C(O)C, Annotation [C5H10O3-5H]+, Rule of HR True" +114.018571 16.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C=O)CO, Annotation [C4H7NO3-3H]+, Rule of HR True" +115.03897 42.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.034219 151.0 "Theoretical m/z 116.034219, Mass diff 0.034 (294.99 ppm), SMILES O=CC(N)C(O)CO, Annotation [C4H9NO3-3H]+, Rule of HR True" +119.07027 18.0 "Theoretical m/z 119.07027, Mass diff 0.07 (590.51 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-H]+, Rule of HR True" +122.057359 35.0 "Theoretical m/z 122.057359, Mass diff 0.057 (470.15 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4]+, Rule of HR False" +128.034225 27.0 "Theoretical m/z 128.034225, Mass diff 0.034 (267.38 ppm), SMILES O=CC(N)C(O)C(O)C, Annotation [C5H11NO3-5H]+, Rule of HR True" +129.05462 73.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCC(O)C(O)CC, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 334.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 105.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +142.049875 18.0 "Theoretical m/z 142.049875, Mass diff 0.05 (351.23 ppm), SMILES O=CC(NC(=O)C)C(O)C, Annotation [C6H11NO3-3H]+, Rule of HR True" +143.021313 32.0 "Theoretical m/z 143.021313, Mass diff 0.021 (149.04 ppm), SMILES O=CNC(C=O)C(O)CO, Annotation [C5H9NO4-4H]+, Rule of HR False" +144.029138 44.0 "Theoretical m/z 144.029138, Mass diff 0.029 (202.35 ppm), SMILES O=CNC(C=O)C(O)CO, Annotation [C5H9NO4-3H]+, Rule of HR True" +150.076078 10.0 "Theoretical m/z 150.076078, Mass diff 0.076 (507.19 ppm), SMILES O=CC(N)C(O)C(O)CO, Annotation [C5H11NO4+H]+, Rule of HR True" +156.029128 28.0 "Theoretical m/z 156.029128, Mass diff 0.029 (186.72 ppm), SMILES O=CNC(C=O)C(O)C(O)C, Annotation [C6H11NO4-5H]+, Rule of HR True" +158.044778 106.0 "Theoretical m/z 158.044778, Mass diff 0.045 (283.41 ppm), SMILES O=CNC(C=O)C(O)C(O)C, Annotation [C6H11NO4-3H]+, Rule of HR True" +168.06552 14.0 "Theoretical m/z 168.06552, Mass diff 0.066 (390 ppm), SMILES O=CC(NC(=O)C)C(O)CCC, Annotation [C8H15NO3-5H]+, Rule of HR True" +169.036959 20.0 "Theoretical m/z 169.036959, Mass diff 0.037 (218.69 ppm), SMILES O=CNC(C=O)C(O)C(O)CC, Annotation [C7H13NO4-6H]+, Rule of HR False" +170.044784 44.0 "Theoretical m/z 170.044784, Mass diff 0.045 (263.43 ppm), SMILES O=CNC(C=O)C(O)C(O)CC, Annotation [C7H13NO4-5H]+, Rule of HR True" +173.031872 1000.0 "Theoretical m/z 173.031872, Mass diff 0.032 (184.23 ppm), SMILES O=CNC(C=O)C(O)C(O)CO, Annotation [C6H11NO5-4H]+, Rule of HR False" +182.073165 13.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 11.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.076089 26.0 "Theoretical m/z 186.076089, Mass diff 0.076 (409.08 ppm), SMILES O=CC(NC(=O)C)C(O)C(O)CC, Annotation [C8H15NO4-3H]+, Rule of HR True" +189.063178 17.0 "Theoretical m/z 189.063178, Mass diff 0.063 (334.27 ppm), SMILES O=CC(NC(=O)C)C(O)C(O)CO, Annotation [C7H13NO5-2H]+, Rule of HR False" +191.078818 57.0 "Theoretical m/z 191.078818, Mass diff 0.079 (412.66 ppm), SMILES O=C(NCC(O)C(O)C(O)CO)C, Annotation [C7H15NO5-2H]+, Rule of HR False" +196.037173 10.0 "Theoretical m/z 196.037173, Mass diff 0.037 (0 ppm), Formula C9H8O5" +204.086643 85.0 "Theoretical m/z 204.086643, Mass diff 0.087 (424.72 ppm), SMILES O=CC(NC(=O)C)C(O)C(O)C(O)C, Annotation [C8H15NO5-H]+, Rule of HR True" +217.050084 96.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +224.047344 21.0 "Theoretical m/z 224.047344, Mass diff 0.047 (0 ppm), Formula C14H8O3" +226.062994 18.0 "Theoretical m/z 226.062994, Mass diff 0.062 (0 ppm), Formula C14H10O3" +233.00274 42.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +246.052823 11.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +259.060648 57.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +313.997242 13.0 "Theoretical m/z 313.997242, Mass diff -0.003 (0 ppm), Formula C9H12NO6Si3" + +NAME: M000225_A195007-101-xxx_NA_1953,05_TRUE_VAR5_ALK_Coniferylaldehyde, trans- (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1953.05 +PRECURSORMZ: 279.411451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO3Si +INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N +INCHI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +SMILES: COC1=C(C=CC(=C1)/C=C/C=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 74 +70.005479 15.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 18.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 37.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 108.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 165.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.050024 19.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.065674 16.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +83.013304 48.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 18.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 36.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +87.994364 108.0 "Theoretical m/z 87.994364, Mass diff 0.006 (64.05 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-6H]+, Rule of HR False" +89.002189 372.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +92.025664 24.0 "Theoretical m/z 92.025664, Mass diff 0.026 (278.95 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" +94.041314 39.0 "Theoretical m/z 94.041314, Mass diff 0.041 (439.51 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O]+, Rule of HR False" +95.049139 39.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O+H]+, Rule of HR True" +99.022925 11.0 "Theoretical m/z 99.022925, Mass diff 0.023 (231.57 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-5H]+, Rule of HR True" +101.038575 163.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +104.062051 91.0 "Theoretical m/z 104.062051, Mass diff 0.062 (596.64 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8]+, Rule of HR False" +107.049144 32.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 58.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +114.010019 23.0 "Theoretical m/z 114.010019, Mass diff 0.01 (87.89 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-6H]+, Rule of HR False" +115.017844 104.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-5H]+, Rule of HR True" +116.025669 403.0 "Theoretical m/z 116.025669, Mass diff 0.026 (221.29 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-4H]+, Rule of HR False" +119.049144 31.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-H]+, Rule of HR True" +121.064794 23.0 "Theoretical m/z 121.064794, Mass diff 0.065 (535.49 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O+H]+, Rule of HR True" +124.051881 17.0 "Theoretical m/z 124.051881, Mass diff 0.052 (418.39 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2]+, Rule of HR False" +127.039519 12.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.025662 39.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 44.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +130.041317 59.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-4H]+, Rule of HR False" +131.049142 82.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-3H]+, Rule of HR True" +132.056967 103.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-2H]+, Rule of HR False" +135.080442 73.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O+H]+, Rule of HR True" +137.059711 62.0 "Theoretical m/z 137.059711, Mass diff 0.06 (435.85 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +142.062994 36.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.02058 229.0 "Theoretical m/z 144.02058, Mass diff 0.021 (142.92 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-4H]+, Rule of HR False" +150.067536 16.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2]+, Rule of HR False" +151.075361 17.0 "Theoretical m/z 151.075361, Mass diff 0.075 (499.08 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2+H]+, Rule of HR True" +156.078644 16.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.086469 16.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +158.036779 20.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 33.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.051886 94.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-2H]+, Rule of HR False" +163.075361 37.0 "Theoretical m/z 163.075361, Mass diff 0.075 (462.34 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2+H]+, Rule of HR True" +165.054624 30.0 "Theoretical m/z 165.054624, Mass diff 0.055 (331.06 ppm), SMILES O=CC=CC=1C=CC(O)=C(O)C=1, Annotation [C9H8O3+H]+, Rule of HR True" +172.076239 24.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 57.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +174.031694 67.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 103.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +178.06244 10.0 "Theoretical m/z 178.06244, Mass diff 0.062 (350.78 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3]+, Rule of HR False" +179.070265 37.0 "Theoretical m/z 179.070265, Mass diff 0.07 (392.54 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3+H]+, Rule of HR True" +186.031694 21.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.075905 106.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 136.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 91.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +193.06534 16.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +199.995651 18.0 "Theoretical m/z 199.995651, Mass diff -0.005 (0 ppm), Formula C13H2NSi" +202.062994 195.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +205.110279 31.0 "Theoretical m/z 205.110279, Mass diff 0.11 (0 ppm), Formula C12H15NO2" +206.118104 51.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +216.008553 45.0 "Theoretical m/z 216.008553, Mass diff 0.008 (0 ppm), Formula C14H2NO2" +217.086469 614.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 28.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.006215 12.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +230.990231 17.0 "Theoretical m/z 230.990231, Mass diff -0.01 (0 ppm), Formula C14H3O2Si" +232.133754 331.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +246.00113 23.0 "Theoretical m/z 246.00113, Mass diff 0.001 (0 ppm), Formula C14H4NO2Si" +246.985145 52.0 "Theoretical m/z 246.985145, Mass diff -0.015 (0 ppm), Formula C14H3O3Si" +248.01678 989.0 "Theoretical m/z 248.01678, Mass diff 0.016 (0 ppm), Formula C14H6NO2Si" +251.016446 12.0 "Theoretical m/z 251.016446, Mass diff 0.016 (0 ppm), Formula C14H7O3Si" +264.011695 69.0 "Theoretical m/z 264.011695, Mass diff 0.011 (0 ppm), Formula C14H6NO3Si" +278.121245 471.0 "Theoretical m/z 278.121245, Mass diff 0.121 (0 ppm), Formula C14H20NO3Si" +279.12907 576.0 "Theoretical m/z 279.12907, Mass diff 0.129 (0 ppm), Formula C14H21NO3Si" + +NAME: M001004_A195020-101-xxx_NA_1952,44_TRUE_VAR5_ALK_Epinephrine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1952.44 +PRECURSORMZ: 471.938451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H45NO3Si4 +INCHIKEY: UCTWMZQNUQWSLP-UHFFFAOYSA-N +INCHI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 +SMILES: C[NH2+]CC(C1=CC(=C(C=C1)[O-])O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 5 +86.01565 11.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +116.025664 1000.0 "Theoretical m/z 116.025664, Mass diff 0.026 (221.24 ppm), SMILES [O-]C1=CC=C(C=C1)CC, Annotation [C8H9O-5H]+, Rule of HR True" +133.088601 11.0 "Theoretical m/z 133.088601, Mass diff 0.089 (666.18 ppm), SMILES C1=CC=C(C=C1)CC[N+]C, Annotation [C9H14N-3H]+, Rule of HR True" +179.070819 10.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +355.006684 25.0 "Theoretical m/z 355.006684, Mass diff 0.006 (0 ppm), Formula C19H11O2Si3" + +NAME: M000598_A196001-101-xxx_NA_1952,77_PRED_VAR5_ALK_Gulonic acid (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1952.77 +PRECURSORMZ: 629.252451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H60O7Si6 +INCHIKEY: RGHNJXZEOKUKBD-KKQCNMDGSA-N +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 +SMILES: C([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 32 +83.013304 75.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +99.007674 167.0 "Theoretical m/z 99.007674, Mass diff 0.008 (77.52 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-5H]+, Rule of HR True" +102.031147 117.0 "Theoretical m/z 102.031147, Mass diff 0.031 (305.36 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-4H]+, Rule of HR False" +103.038972 829.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +117.018236 516.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +129.018233 348.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-5H]+, Rule of HR True" +131.033883 175.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049539 386.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +143.033889 188.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-5H]+, Rule of HR True" +157.050084 214.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +171.029348 54.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +175.039519 34.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +189.018784 278.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 132.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +204.042259 224.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 882.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +217.050084 499.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.066128 141.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +229.034828 115.0 "Theoretical m/z 229.034828, Mass diff 0.034 (0 ppm), Formula C9H9O7" +277.050084 90.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 65.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 1000.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +305.066128 329.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +319.154549 689.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +331.081778 92.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +331.974573 103.0 "Theoretical m/z 331.974573, Mass diff -0.026 (0 ppm), Formula C21O5" +333.000796 926.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +345.097428 43.0 "Theoretical m/z 345.097428, Mass diff 0.097 (0 ppm), Formula C18H17O7" +359.001189 120.0 "Theoretical m/z 359.001189, Mass diff 0.001 (0 ppm), Formula C19H7O6Si" +423.000064 66.0 "Theoretical m/z 423.000064, Mass diff 0 (0 ppm), Formula C17H19O2Si6" +432.999261 88.0 "Theoretical m/z 432.999261, Mass diff -0.001 (0 ppm), Formula C23H13O2Si4" +435.000064 60.0 "Theoretical m/z 435.000064, Mass diff 0 (0 ppm), Formula C18H19O2Si6" + +NAME: M000002_A196002-101-xxx_NA_1947,97_TRUE_VAR5_ALK_Isoascorbic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1947.97 +PRECURSORMZ: 464.855451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H40O6Si4 +INCHIKEY: CIWBSHSKHKDKBQ-DUZGATOHSA-N +INCHI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1 +SMILES: C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 56 +76.051881 26.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 27.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +79.054775 29.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +80.997105 22.0 "Theoretical m/z 80.997105, Mass diff 0.003 (35.74 ppm), SMILES OC=C(O)CC, Annotation [C4H8O2-7H]+, Rule of HR True" +87.007671 31.0 "Theoretical m/z 87.007671, Mass diff 0.008 (88.17 ppm), SMILES O=CC(O)=CO, Annotation [C3H4O3-H]+, Rule of HR True" +89.023321 130.0 "Theoretical m/z 89.023321, Mass diff 0.023 (262.03 ppm), SMILES O=CC(O)=CO, Annotation [C3H4O3+H]+, Rule of HR True" +99.007671 50.0 "Theoretical m/z 99.007671, Mass diff 0.008 (77.48 ppm), SMILES O=C1OCC(O)=C1, Annotation [C4H4O3-H]+, Rule of HR True" +100.98694 69.0 "Theoretical m/z 100.98694, Mass diff 0.013 (129.31 ppm), SMILES O=C(O)C(O)=CO, Annotation [C3H4O4-3H]+, Rule of HR True" +103.00259 139.0 "Theoretical m/z 103.00259, Mass diff 0.003 (25.14 ppm), SMILES O=C(O)C(O)=CO, Annotation [C3H4O4-H]+, Rule of HR True" +115.00259 46.0 "Theoretical m/z 115.00259, Mass diff 0.003 (22.52 ppm), SMILES O=C1OCC(O)=C1(O), Annotation [C4H4O4-H]+, Rule of HR True" +117.01824 859.0 "Theoretical m/z 117.01824, Mass diff 0.018 (155.9 ppm), SMILES O=C1OCC(O)=C1(O), Annotation [C4H4O4+H]+, Rule of HR True" +127.002588 51.0 "Theoretical m/z 127.002588, Mass diff 0.003 (20.38 ppm), SMILES O=C1OC(C(O)=C1)CO, Annotation [C5H6O4-3H]+, Rule of HR True" +129.018238 24.0 "Theoretical m/z 129.018238, Mass diff 0.018 (141.38 ppm), SMILES O=C1OC(C(O)=C1)CO, Annotation [C5H6O4-H]+, Rule of HR True" +131.033883 114.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC=C(O)CC(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 394.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC=C(O)CC(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +141.018243 32.0 "Theoretical m/z 141.018243, Mass diff 0.018 (129.38 ppm), SMILES O=C1OC(C=C1)C(O)CO, Annotation [C6H8O4-3H]+, Rule of HR True" +142.026068 70.0 "Theoretical m/z 142.026068, Mass diff 0.026 (183.58 ppm), SMILES O=C1OC(C=C1)C(O)CO, Annotation [C6H8O4-2H]+, Rule of HR False" +150.052277 35.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC=C(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +152.997654 21.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +157.050084 38.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044447 12.0 "Theoretical m/z 161.044447, Mass diff 0.044 (276.07 ppm), SMILES O=C1OC(C(O)=C1)C(O)CO, Annotation [C6H8O5+H]+, Rule of HR True" +169.013698 46.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.060255 21.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 17.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.039366 19.0 "Theoretical m/z 177.039366, Mass diff 0.039 (222.4 ppm), SMILES O=C1OC(C(O)=C1(O))C(O)CO, Annotation [C6H8O6+H]+, Rule of HR True" +183.029348 15.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +189.018784 30.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 32.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.044998 22.0 "Theoretical m/z 197.044998, Mass diff 0.044 (0 ppm), Formula C9H9O5" +199.075905 24.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +201.039913 22.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +205.013698 496.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 17.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 116.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +221.081384 99.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +230.057909 11.0 "Theoretical m/z 230.057909, Mass diff 0.057 (0 ppm), Formula C13H10O4" +231.029348 15.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +241.050084 23.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.029348 28.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +257.044998 36.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +258.052823 50.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +259.060648 51.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +260.068473 82.0 "Theoretical m/z 260.068473, Mass diff 0.068 (0 ppm), Formula C14H12O5" +289.071213 10.0 "Theoretical m/z 289.071213, Mass diff 0.071 (0 ppm), Formula C15H13O6" +303.086863 68.0 "Theoretical m/z 303.086863, Mass diff 0.086 (0 ppm), Formula C16H15O6" +304.094688 83.0 "Theoretical m/z 304.094688, Mass diff 0.094 (0 ppm), Formula C16H16O6" +331.006275 57.0 "Theoretical m/z 331.006275, Mass diff 0.006 (0 ppm), Formula C18H7O5Si" +331.923341 1000.0 "Theoretical m/z 331.923341, Mass diff -0.077 (0 ppm), Formula C15O6Si2" +335.001189 28.0 "Theoretical m/z 335.001189, Mass diff 0.001 (0 ppm), Formula C17H7O6Si" +345.003937 66.0 "Theoretical m/z 345.003937, Mass diff 0.003 (0 ppm), Formula C18H9O4Si2" +359.001599 134.0 "Theoretical m/z 359.001599, Mass diff 0.001 (0 ppm), Formula C18H11O3Si3" +360.999261 61.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +405.010219 37.0 "Theoretical m/z 405.010219, Mass diff 0.01 (0 ppm), Formula C15H17O6Si4" +419.025869 38.0 "Theoretical m/z 419.025869, Mass diff 0.025 (0 ppm), Formula C16H19O6Si4" +449.07282 24.0 "Theoretical m/z 449.07282, Mass diff 0.072 (0 ppm), Formula C18H25O6Si4" +464.190195 17.0 "Theoretical m/z 464.190195, Mass diff 0.19 (0 ppm), Formula C18H40O6Si4" + +NAME: M000225_A196007-101-xxx_NA_1960,41_TRUE_VAR5_ALK_Coniferylaldehyde, trans- (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1960.41 +PRECURSORMZ: 279.411451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO3Si +INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N +INCHI: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ +SMILES: COC1=C(C=CC(=C1)/C=C/C=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 72 +70.005479 14.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +71.013304 17.0 "Theoretical m/z 71.013304, Mass diff 0.013 (0 ppm), Formula C3H3O2" +71.999453 39.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 107.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 166.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.050024 18.0 "Theoretical m/z 80.050024, Mass diff 0.049 (0 ppm), Formula C5H6N" +82.065674 16.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +83.013304 45.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 18.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 36.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +87.994364 103.0 "Theoretical m/z 87.994364, Mass diff 0.006 (64.05 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-6H]+, Rule of HR False" +89.002189 361.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +92.025664 26.0 "Theoretical m/z 92.025664, Mass diff 0.026 (278.95 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" +94.041314 40.0 "Theoretical m/z 94.041314, Mass diff 0.041 (439.51 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O]+, Rule of HR False" +99.022925 11.0 "Theoretical m/z 99.022925, Mass diff 0.023 (231.57 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-5H]+, Rule of HR True" +101.038575 152.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +104.062051 83.0 "Theoretical m/z 104.062051, Mass diff 0.062 (596.64 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8]+, Rule of HR False" +107.049144 31.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 54.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +114.010019 23.0 "Theoretical m/z 114.010019, Mass diff 0.01 (87.89 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-6H]+, Rule of HR False" +115.017844 106.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-5H]+, Rule of HR True" +116.025669 384.0 "Theoretical m/z 116.025669, Mass diff 0.026 (221.29 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-4H]+, Rule of HR False" +119.049144 36.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-H]+, Rule of HR True" +121.064794 24.0 "Theoretical m/z 121.064794, Mass diff 0.065 (535.49 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O+H]+, Rule of HR True" +124.051881 16.0 "Theoretical m/z 124.051881, Mass diff 0.052 (418.39 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2]+, Rule of HR False" +127.039519 12.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.025662 38.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 40.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +130.041317 53.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-4H]+, Rule of HR False" +131.049142 79.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-3H]+, Rule of HR True" +132.056967 81.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-2H]+, Rule of HR False" +135.080442 71.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O+H]+, Rule of HR True" +137.059711 59.0 "Theoretical m/z 137.059711, Mass diff 0.06 (435.85 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +142.062994 36.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +144.02058 210.0 "Theoretical m/z 144.02058, Mass diff 0.021 (142.92 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-4H]+, Rule of HR False" +150.067536 16.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2]+, Rule of HR False" +151.075361 18.0 "Theoretical m/z 151.075361, Mass diff 0.075 (499.08 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2+H]+, Rule of HR True" +156.078644 13.0 "Theoretical m/z 156.078644, Mass diff 0.078 (0 ppm), Formula C8H12O3" +157.086469 14.0 "Theoretical m/z 157.086469, Mass diff 0.086 (0 ppm), Formula C8H13O3" +158.036779 17.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 31.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.051886 97.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-2H]+, Rule of HR False" +163.075361 33.0 "Theoretical m/z 163.075361, Mass diff 0.075 (462.34 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2+H]+, Rule of HR True" +165.054624 28.0 "Theoretical m/z 165.054624, Mass diff 0.055 (331.06 ppm), SMILES O=CC=CC=1C=CC(O)=C(O)C=1, Annotation [C9H8O3+H]+, Rule of HR True" +172.076239 26.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +173.060255 51.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +174.031694 62.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 94.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +179.070265 35.0 "Theoretical m/z 179.070265, Mass diff 0.07 (392.54 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3+H]+, Rule of HR True" +186.031694 21.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +187.075905 113.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 127.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 82.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +193.06534 15.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +199.995651 18.0 "Theoretical m/z 199.995651, Mass diff -0.005 (0 ppm), Formula C13H2NSi" +202.062994 201.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +205.110279 30.0 "Theoretical m/z 205.110279, Mass diff 0.11 (0 ppm), Formula C12H15NO2" +206.118104 48.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +216.008553 44.0 "Theoretical m/z 216.008553, Mass diff 0.008 (0 ppm), Formula C14H2NO2" +217.086469 656.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 998.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.117769 28.0 "Theoretical m/z 221.117769, Mass diff 0.117 (0 ppm), Formula C13H17O3" +230.006215 14.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +230.990231 17.0 "Theoretical m/z 230.990231, Mass diff -0.01 (0 ppm), Formula C14H3O2Si" +232.133754 341.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +246.00113 18.0 "Theoretical m/z 246.00113, Mass diff 0.001 (0 ppm), Formula C14H4NO2Si" +246.985145 67.0 "Theoretical m/z 246.985145, Mass diff -0.015 (0 ppm), Formula C14H3O3Si" +248.01678 1000.0 "Theoretical m/z 248.01678, Mass diff 0.016 (0 ppm), Formula C14H6NO2Si" +251.016446 11.0 "Theoretical m/z 251.016446, Mass diff 0.016 (0 ppm), Formula C14H7O3Si" +264.011695 70.0 "Theoretical m/z 264.011695, Mass diff 0.011 (0 ppm), Formula C14H6NO3Si" +278.121245 468.0 "Theoretical m/z 278.121245, Mass diff 0.121 (0 ppm), Formula C14H20NO3Si" +279.12907 559.0 "Theoretical m/z 279.12907, Mass diff 0.129 (0 ppm), Formula C14H21NO3Si" + +NAME: M000801_A196011-101-xxx_NA_1945,61_TRUE_VAR5_ALK_Gallic acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1945.61 +PRECURSORMZ: 458.851451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H38O5Si4 +INCHIKEY: LNTHITQWFMADLM-UHFFFAOYSA-N +INCHI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) +SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +77.023869 20.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +79.054775 22.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +91.017839 22.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-3H]+, Rule of HR True" +103.01839 89.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +116.997108 56.0 "Theoretical m/z 116.997108, Mass diff 0.003 (24.72 ppm), SMILES O=C(O)C1=CC=CC=C1, Annotation [C7H6O2-5H]+, Rule of HR True" +131.034434 38.0 "Theoretical m/z 131.034434, Mass diff 0.034 (0 ppm), Formula C5H7O4" +133.013698 103.0 "Theoretical m/z 133.013698, Mass diff 0.013 (0 ppm), Formula C4H5O5" +135.007669 34.0 "Theoretical m/z 135.007669, Mass diff 0.008 (56.81 ppm), SMILES O=C(O)C1=CC=CC(O)=C1, Annotation [C7H6O3-3H]+, Rule of HR True" +145.028954 17.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +177.018784 21.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 141.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +189.018784 29.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 30.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 35.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +203.034434 10.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +221.081384 18.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +223.039519 15.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +232.073559 20.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +237.055169 24.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +251.107205 20.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.050084 37.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +267.065734 12.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +279.065734 10.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +281.044998 1000.0 "Theoretical m/z 281.044998, Mass diff 0.044 (0 ppm), Formula C16H9O5" +284.068473 14.0 "Theoretical m/z 284.068473, Mass diff 0.068 (0 ppm), Formula C16H12O5" +295.060648 17.0 "Theoretical m/z 295.060648, Mass diff 0.06 (0 ppm), Formula C17H11O5" +311.001599 69.0 "Theoretical m/z 311.001599, Mass diff 0.001 (0 ppm), Formula C14H11O3Si3" +324.999261 10.0 "Theoretical m/z 324.999261, Mass diff -0.001 (0 ppm), Formula C14H13O2Si4" +355.006684 59.0 "Theoretical m/z 355.006684, Mass diff 0.006 (0 ppm), Formula C19H11O2Si3" +369.004346 27.0 "Theoretical m/z 369.004346, Mass diff 0.004 (0 ppm), Formula C19H13OSi4" +398.999655 53.0 "Theoretical m/z 398.999655, Mass diff -0.001 (0 ppm), Formula C16H15O5Si4" +443.062255 185.0 "Theoretical m/z 443.062255, Mass diff 0.062 (0 ppm), Formula C19H23O5Si4" +458.17963 509.0 "Theoretical m/z 458.17963, Mass diff 0.179 (0 ppm), Formula C19H38O5Si4" + +NAME: M000127_A198001-101-xxx_NA_1970,59_TRUE_VAR5_ALK_Indole-3-acetic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1970.59 +PRECURSORMZ: 319.552451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H25NO2Si2 +INCHIKEY: SEOVTRFCIGRIMH-UHFFFAOYSA-N +INCHI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) +SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 43 +70.005479 10.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +76.0313 35.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 51.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 24.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.013304 24.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.023475 11.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.039125 28.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +91.01839 10.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +99.044604 10.0 "Theoretical m/z 99.044604, Mass diff 0.044 (0 ppm), Formula C5H7O2" +101.039125 26.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +102.04695 39.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 47.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +115.041647 25.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +116.049472 44.0 "Theoretical m/z 116.049472, Mass diff 0.049 (426.49 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-H]+, Rule of HR True" +127.042199 14.0 "Theoretical m/z 127.042199, Mass diff 0.042 (0 ppm), Formula C9H5N" +128.050024 24.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 94.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +133.028954 56.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.050024 11.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 15.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +144.021129 18.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +145.028954 53.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +152.071154 14.0 "Theoretical m/z 152.071154, Mass diff 0.071 (0 ppm), Formula C8H10NO2" +155.073499 11.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.081324 23.0 "Theoretical m/z 156.081324, Mass diff 0.081 (0 ppm), Formula C11H10N" +160.075697 28.0 "Theoretical m/z 160.075697, Mass diff 0.076 (473.11 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO+H]+, Rule of HR True" +169.101725 12.0 "Theoretical m/z 169.101725, Mass diff 0.101 (0 ppm), Formula C13H13" +170.060589 26.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 27.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.055503 14.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +184.076239 15.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.091889 61.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +189.078979 23.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +199.998792 76.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.086804 1000.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +205.06534 29.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +217.110279 17.0 "Theoretical m/z 217.110279, Mass diff 0.11 (0 ppm), Formula C13H15NO2" +230.006215 12.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +231.008628 14.0 "Theoretical m/z 231.008628, Mass diff 0.008 (0 ppm), Formula C14H7Si2" +259.998792 10.0 "Theoretical m/z 259.998792, Mass diff -0.002 (0 ppm), Formula C14H6NOSi2" +275.993706 47.0 "Theoretical m/z 275.993706, Mass diff -0.007 (0 ppm), Formula C14H6NO2Si2" +304.025007 58.0 "Theoretical m/z 304.025007, Mass diff 0.024 (0 ppm), Formula C16H10NO2Si2" +319.142382 208.0 "Theoretical m/z 319.142382, Mass diff 0.142 (0 ppm), Formula C16H25NO2Si2" + +NAME: M999999_A198006-101-xxx_NA_1959,24_TRUE_VAR5_ALK_Glucopyranose, D- (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1959.24 +PRECURSORMZ: 541.070451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H52O6Si5 +INCHIKEY: WQZGKKKJIJFFOK-GASJEMHNSA-N +INCHI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 24 +81.03404 12.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +89.023324 23.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +101.023322 45.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 107.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +113.02332 10.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 12.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 20.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 68.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 112.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 46.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 87.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +143.070819 28.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +157.050084 16.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +169.013698 16.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +189.018784 81.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 534.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +204.042259 1000.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 18.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +217.050084 194.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.081384 12.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +231.029348 24.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 15.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +291.086863 14.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +305.138899 17.0 "Theoretical m/z 305.138899, Mass diff 0.138 (0 ppm), Formula C17H21O5" + +NAME: M000650_A199001-101-xxx_NA_1977,62_TRUE_VAR5_ALK_Caffeic acid, cis- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1977.62 +PRECURSORMZ: 396.707451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H32O4Si3 +INCHIKEY: QAIPRVGONGVQAS-RQOWECAXSA-N +INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- +SMILES: C1=CC(=C(C=C1/C=C\C(=O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 54 +70.004935 18.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 64.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +76.030753 30.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 40.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 47.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.013304 36.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 30.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +88.03075 18.0 "Theoretical m/z 88.03075, Mass diff 0.031 (349.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-4H]+, Rule of HR False" +89.038575 46.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 14.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 36.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 19.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +99.022925 13.0 "Theoretical m/z 99.022925, Mass diff 0.023 (231.57 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-5H]+, Rule of HR True" +101.038575 15.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +102.046401 18.0 "Theoretical m/z 102.046401, Mass diff 0.046 (454.91 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.054226 46.0 "Theoretical m/z 103.054226, Mass diff 0.054 (526.46 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True" +105.069876 17.0 "Theoretical m/z 105.069876, Mass diff 0.07 (665.48 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" +107.049144 11.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +113.060255 18.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 55.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.033494 75.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-3H]+, Rule of HR True" +119.049144 23.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-H]+, Rule of HR True" +128.025662 14.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 28.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +131.049137 54.0 "Theoretical m/z 131.049137, Mass diff 0.049 (375.09 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-H]+, Rule of HR True" +133.064787 55.0 "Theoretical m/z 133.064787, Mass diff 0.065 (487.12 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O+H]+, Rule of HR True" +135.044056 38.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES OC=1C=CC(C=C)=CC=1(O), Annotation [C8H8O2-H]+, Rule of HR True" +137.059706 15.0 "Theoretical m/z 137.059706, Mass diff 0.06 (435.81 ppm), SMILES OC=1C=CC(C=C)=CC=1(O), Annotation [C8H8O2+H]+, Rule of HR True" +145.028406 19.0 "Theoretical m/z 145.028406, Mass diff 0.028 (195.9 ppm), SMILES O=CC=CC1=CC=C(O)C=C1, Annotation [C9H8O2-3H]+, Rule of HR True" +159.044604 11.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +160.052429 22.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +161.023869 23.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +163.038974 33.0 "Theoretical m/z 163.038974, Mass diff 0.039 (239.11 ppm), SMILES O=CC=CC=1C=CC(O)=C(O)C=1, Annotation [C9H8O3-H]+, Rule of HR True" +174.031694 130.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.018784 12.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.034434 38.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +189.018784 16.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +190.062994 16.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +191.034434 186.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 22.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.050084 20.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +207.065734 42.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +216.0 10.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.050084 46.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +218.996513 1000.0 "Theoretical m/z 218.996513, Mass diff -0.004 (0 ppm), Formula C5H11O4Si3" +223.039519 11.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +233.00274 26.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +249.000796 77.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +267.065734 18.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +293.009022 38.0 "Theoretical m/z 293.009022, Mass diff 0.008 (0 ppm), Formula C15H9O3Si2" +307.006684 53.0 "Theoretical m/z 307.006684, Mass diff 0.006 (0 ppm), Formula C15H11O2Si3" +381.043464 78.0 "Theoretical m/z 381.043464, Mass diff 0.043 (0 ppm), Formula C18H17O4Si3" +395.153014 20.0 "Theoretical m/z 395.153014, Mass diff 0.152 (0 ppm), Formula C18H31O4Si3" +396.160839 295.0 "Theoretical m/z 396.160839, Mass diff 0.16 (0 ppm), Formula C18H32O4Si3" + +NAME: M000596_A199002-101-xxx_NA_1980,32_TRUE_VAR5_ALK_Galactonic acid (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1980.32 +PRECURSORMZ: 629.252451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H60O7Si6 +INCHIKEY: RGHNJXZEOKUKBD-RSJOWCBRSA-N +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1 +SMILES: C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 81 +70.00493 27.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +72.02058 152.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015496 39.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +77.023321 45.0 "Theoretical m/z 77.023321, Mass diff 0.023 (302.87 ppm), SMILES O=C(O)CO, Annotation [C2H4O3+H]+, Rule of HR True" +81.03404 23.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 75.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 26.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007669 38.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023324 109.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 29.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.007674 31.0 "Theoretical m/z 99.007674, Mass diff 0.008 (77.52 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-5H]+, Rule of HR True" +101.023322 95.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +102.031147 139.0 "Theoretical m/z 102.031147, Mass diff 0.031 (305.36 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-4H]+, Rule of HR False" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +107.033888 12.0 "Theoretical m/z 107.033888, Mass diff 0.034 (316.71 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4+H]+, Rule of HR True" +111.008219 16.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 26.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.03897 39.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +117.018236 518.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +127.039519 17.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.018233 453.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-5H]+, Rule of HR True" +131.033883 203.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049539 384.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +141.018784 14.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.033889 234.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-5H]+, Rule of HR True" +150.052283 25.0 "Theoretical m/z 150.052283, Mass diff 0.052 (348.55 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5-2H]+, Rule of HR False" +153.075758 18.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +157.050084 261.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044458 20.0 "Theoretical m/z 161.044458, Mass diff 0.044 (276.14 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-3H]+, Rule of HR True" +163.060108 35.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 55.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 32.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +173.060255 19.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 40.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 19.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 317.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 163.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.06558 23.0 "Theoretical m/z 197.06558, Mass diff 0.066 (332.89 ppm), SMILES O=C(O)C(O)C(O)C(O)C(O)CO, Annotation [C6H12O7+H]+, Rule of HR True" +201.039913 22.0 "Theoretical m/z 201.039913, Mass diff 0.039 (0 ppm), Formula C8H9O6" +203.034434 25.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 270.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 625.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 18.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 14.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 873.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 54.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 112.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +227.034434 10.0 "Theoretical m/z 227.034434, Mass diff 0.034 (0 ppm), Formula C13H7O4" +229.034828 88.0 "Theoretical m/z 229.034828, Mass diff 0.034 (0 ppm), Formula C9H9O7" +231.029348 43.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +241.050084 12.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.029348 28.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 48.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +247.060648 23.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +249.076299 11.0 "Theoretical m/z 249.076299, Mass diff 0.076 (0 ppm), Formula C13H13O5" +259.060648 11.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +265.050084 10.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +269.044998 13.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +271.060648 18.0 "Theoretical m/z 271.060648, Mass diff 0.06 (0 ppm), Formula C15H11O5" +277.050084 89.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 63.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 675.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +295.024263 23.0 "Theoretical m/z 295.024263, Mass diff 0.024 (0 ppm), Formula C16H7O6" +305.066128 266.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +307.989829 25.0 "Theoretical m/z 307.989829, Mass diff -0.011 (0 ppm), Formula C23O2" +315.050478 11.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 15.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.154549 383.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 18.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.081778 60.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +333.000796 223.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +336.157288 10.0 "Theoretical m/z 336.157288, Mass diff 0.157 (0 ppm), Formula C18H24O6" +345.097428 33.0 "Theoretical m/z 345.097428, Mass diff 0.097 (0 ppm), Formula C18H17O7" +359.001189 81.0 "Theoretical m/z 359.001189, Mass diff 0.001 (0 ppm), Formula C19H7O6Si" +360.999261 48.0 "Theoretical m/z 360.999261, Mass diff -0.001 (0 ppm), Formula C17H13O2Si4" +379.081778 12.0 "Theoretical m/z 379.081778, Mass diff 0.081 (0 ppm), Formula C21H15O7" +405.003528 12.0 "Theoretical m/z 405.003528, Mass diff 0.003 (0 ppm), Formula C24H5O7" +423.000064 16.0 "Theoretical m/z 423.000064, Mass diff 0 (0 ppm), Formula C17H19O2Si6" +432.999261 72.0 "Theoretical m/z 432.999261, Mass diff -0.001 (0 ppm), Formula C23H13O2Si4" +435.000064 51.0 "Theoretical m/z 435.000064, Mass diff 0 (0 ppm), Formula C18H19O2Si6" +522.997711 10.0 "Theoretical m/z 522.997711, Mass diff -0.003 (0 ppm), Formula C21H19O7Si5" + +NAME: M000508_A200001-101-xxx_NA_1984,83_TRUE_VAR5_ALK_Gluconic acid (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1984.83 +PRECURSORMZ: 629.252451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H60O7Si6 +INCHIKEY: RGHNJXZEOKUKBD-UHFFFAOYSA-N +INCHI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) +SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 72 +70.00493 33.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 51.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 187.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015496 38.0 "Theoretical m/z 76.015496, Mass diff 0.016 (203.9 ppm), SMILES O=C(O)CO, Annotation [C2H4O3]+, Rule of HR False" +77.023321 42.0 "Theoretical m/z 77.023321, Mass diff 0.023 (302.87 ppm), SMILES O=C(O)CO, Annotation [C2H4O3+H]+, Rule of HR True" +79.054775 21.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 40.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 94.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.028403 52.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007669 45.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023324 179.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028954 61.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.007674 39.0 "Theoretical m/z 99.007674, Mass diff 0.008 (77.52 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-5H]+, Rule of HR True" +101.023322 124.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +102.031147 141.0 "Theoretical m/z 102.031147, Mass diff 0.031 (305.36 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-4H]+, Rule of HR False" +103.038972 1000.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +107.033888 13.0 "Theoretical m/z 107.033888, Mass diff 0.034 (316.71 ppm), SMILES O=C(O)C(O)CO, Annotation [C3H6O4+H]+, Rule of HR True" +111.008219 33.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 37.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.03897 37.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.01041 38.0 "Theoretical m/z 116.01041, Mass diff 0.01 (89.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-4H]+, Rule of HR False" +117.018236 576.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +127.039519 18.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +129.018233 451.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-5H]+, Rule of HR True" +131.033883 240.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049539 452.0 "Theoretical m/z 133.049539, Mass diff 0.05 (372.47 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4-3H]+, Rule of HR True" +141.018784 13.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +143.033889 276.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES O=CCCC(O)C(O)CO, Annotation [C6H12O4-5H]+, Rule of HR True" +150.052283 30.0 "Theoretical m/z 150.052283, Mass diff 0.052 (348.55 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5-2H]+, Rule of HR False" +153.075758 21.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +157.050084 193.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +161.044458 22.0 "Theoretical m/z 161.044458, Mass diff 0.044 (276.14 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-3H]+, Rule of HR True" +163.060108 29.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-H]+, Rule of HR True" +169.013698 52.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +171.029348 66.0 "Theoretical m/z 171.029348, Mass diff 0.029 (0 ppm), Formula C7H7O5" +175.039519 43.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 18.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +189.018784 336.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 183.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +197.06558 25.0 "Theoretical m/z 197.06558, Mass diff 0.066 (332.89 ppm), SMILES O=C(O)C(O)C(O)C(O)C(O)CO, Annotation [C6H12O7+H]+, Rule of HR True" +203.034434 68.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 300.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +205.013698 633.0 "Theoretical m/z 205.013698, Mass diff 0.013 (0 ppm), Formula C10H5O5" +208.052429 14.0 "Theoretical m/z 208.052429, Mass diff 0.052 (0 ppm), Formula C14H8O2" +215.070819 13.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +217.050084 691.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 42.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 144.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +229.034828 76.0 "Theoretical m/z 229.034828, Mass diff 0.034 (0 ppm), Formula C9H9O7" +231.029348 33.0 "Theoretical m/z 231.029348, Mass diff 0.029 (0 ppm), Formula C12H7O5" +243.029348 24.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.044998 42.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +259.060648 13.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +265.050084 13.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +269.044998 18.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +277.050084 144.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +291.086863 70.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 746.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +295.024263 22.0 "Theoretical m/z 295.024263, Mass diff 0.024 (0 ppm), Formula C16H7O6" +305.066128 348.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +307.989829 22.0 "Theoretical m/z 307.989829, Mass diff -0.011 (0 ppm), Formula C23O2" +319.154549 347.0 "Theoretical m/z 319.154549, Mass diff 0.154 (0 ppm), Formula C18H23O5" +322.141638 18.0 "Theoretical m/z 322.141638, Mass diff 0.141 (0 ppm), Formula C17H22O6" +331.081778 59.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +333.000796 867.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +336.157288 29.0 "Theoretical m/z 336.157288, Mass diff 0.157 (0 ppm), Formula C18H24O6" +345.097428 49.0 "Theoretical m/z 345.097428, Mass diff 0.097 (0 ppm), Formula C18H17O7" +359.001189 135.0 "Theoretical m/z 359.001189, Mass diff 0.001 (0 ppm), Formula C19H7O6Si" +379.081778 17.0 "Theoretical m/z 379.081778, Mass diff 0.081 (0 ppm), Formula C21H15O7" +423.000064 99.0 "Theoretical m/z 423.000064, Mass diff 0 (0 ppm), Formula C17H19O2Si6" +432.999261 76.0 "Theoretical m/z 432.999261, Mass diff -0.001 (0 ppm), Formula C23H13O2Si4" +435.000064 83.0 "Theoretical m/z 435.000064, Mass diff 0 (0 ppm), Formula C18H19O2Si6" + +NAME: M000409_A200002-101-xxx_NA_1997,44_TRUE_VAR5_ALK_Ornithine, N2-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1997.44 +PRECURSORMZ: 390.748451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H38N2O3Si3 +INCHIKEY: JRLGPAXAGHMNOL-UHFFFAOYSA-N +INCHI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12) +SMILES: CC(=O)NC(CCCN)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.065126 110.0 "Theoretical m/z 70.065126, Mass diff 0.065 (930.37 ppm), SMILES NCCCC, Annotation [C4H11N-3H]+, Rule of HR True" +76.039305 21.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 22.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +80.025667 16.0 "Theoretical m/z 80.025667, Mass diff 0.026 (320.84 ppm), SMILES O=CCCCC, Annotation [C5H10O-6H]+, Rule of HR False" +82.028739 18.0 "Theoretical m/z 82.028739, Mass diff 0.029 (350.48 ppm), SMILES O=CNCCC, Annotation [C4H9NO-5H]+, Rule of HR True" +84.044389 18.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +86.023652 285.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +94.041865 37.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +96.044387 15.0 "Theoretical m/z 96.044387, Mass diff 0.044 (462.36 ppm), SMILES O=CC(N)CCC, Annotation [C5H11NO-5H]+, Rule of HR True" +98.060037 27.0 "Theoretical m/z 98.060037, Mass diff 0.06 (612.62 ppm), SMILES O=CCCCCN, Annotation [C5H11NO-3H]+, Rule of HR True" +100.039308 154.0 "Theoretical m/z 100.039308, Mass diff 0.039 (393.08 ppm), SMILES O=C(O)C(N)CC, Annotation [C4H9NO2-3H]+, Rule of HR True" +103.075354 23.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +111.031483 10.0 "Theoretical m/z 111.031483, Mass diff 0.031 (283.63 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-4H]+, Rule of HR False" +112.039308 28.0 "Theoretical m/z 112.039308, Mass diff 0.039 (350.96 ppm), SMILES O=CC(NC(=O)C)C, Annotation [C5H9NO2-3H]+, Rule of HR True" +114.018571 25.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.070606 49.0 "Theoretical m/z 116.070606, Mass diff 0.071 (608.67 ppm), SMILES O=C(O)CCCCN, Annotation [C5H11NO2-H]+, Rule of HR True" +128.034219 32.0 "Theoretical m/z 128.034219, Mass diff 0.034 (267.34 ppm), SMILES O=CNC(C(=O)O)CC, Annotation [C5H9NO3-3H]+, Rule of HR True" +130.049869 82.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.097151 35.0 "Theoretical m/z 133.097151, Mass diff 0.097 (730.46 ppm), SMILES O=C(O)C(N)CCCN, Annotation [C5H12N2O2+H]+, Rule of HR True" +142.049875 121.0 "Theoretical m/z 142.049875, Mass diff 0.05 (351.23 ppm), SMILES O=CNC(C(=O)O)CCC, Annotation [C6H11NO3-3H]+, Rule of HR True" +146.081175 34.0 "Theoretical m/z 146.081175, Mass diff 0.081 (555.99 ppm), SMILES O=C(O)C(NC(=O)C)CC, Annotation [C6H11NO3+H]+, Rule of HR True" +152.047344 10.0 "Theoretical m/z 152.047344, Mass diff 0.047 (0 ppm), Formula C8H8O3" +158.081165 13.0 "Theoretical m/z 158.081165, Mass diff 0.081 (513.7 ppm), SMILES O=C(O)C(NC(=O)C)CCC, Annotation [C7H13NO3-H]+, Rule of HR True" +170.060589 23.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 28.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.0999 1000.0 "Theoretical m/z 174.0999, Mass diff 0.1 (574.14 ppm), SMILES O=C(O)C(NC(=O)C)CCCN, Annotation [C7H14N2O3]+, Rule of HR False" +177.055169 11.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +184.076239 13.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 47.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +200.001933 15.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +214.062994 46.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +228.078644 11.0 "Theoretical m/z 228.078644, Mass diff 0.078 (0 ppm), Formula C14H12O3" +261.14907 17.0 "Theoretical m/z 261.14907, Mass diff 0.149 (0 ppm), Formula C16H21O3" +317.002267 29.0 "Theoretical m/z 317.002267, Mass diff 0.002 (0 ppm), Formula C15H9N2OSi3" +375.101647 17.0 "Theoretical m/z 375.101647, Mass diff 0.101 (0 ppm), Formula C16H23N2O3Si3" + +NAME: M001034_A200014-101-xxx_NA_2009,64_TRUE_VAR5_ALK_Theobromine (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2009.64 +PRECURSORMZ: 252.349451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16N4O2Si +INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N +INCHI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) +SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 42 +69.992357 394.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 235.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +75.981793 15.0 "Theoretical m/z 75.981793, Mass diff 0.018 (239.56 ppm), SMILES O=CC=CN=C, Annotation [C4H5NO-7H]+, Rule of HR True" +77.013425 34.0 "Theoretical m/z 77.013425, Mass diff 0.013 (174.35 ppm), SMILES N(=C)C(=C)NC, Annotation [C4H8N2-7H]+, Rule of HR True" +79.029077 37.0 "Theoretical m/z 79.029077, Mass diff 0.029 (368.06 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-3H]+, Rule of HR True" +81.044727 93.0 "Theoretical m/z 81.044727, Mass diff 0.045 (552.18 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True" +82.028741 218.0 "Theoretical m/z 82.028741, Mass diff 0.029 (350.5 ppm), SMILES O=CC(=C)NC, Annotation [C4H7NO-3H]+, Rule of HR True" +84.044391 90.0 "Theoretical m/z 84.044391, Mass diff 0.044 (528.47 ppm), SMILES O=CC(=C)NC, Annotation [C4H7NO-H]+, Rule of HR True" +86.060041 66.0 "Theoretical m/z 86.060041, Mass diff 0.06 (698.16 ppm), SMILES O=CC(=C)NC, Annotation [C4H7NO+H]+, Rule of HR True" +93.00834 33.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +94.039972 64.0 "Theoretical m/z 94.039972, Mass diff 0.04 (425.23 ppm), SMILES N1=CNC=C1NC, Annotation [C4H7N3-3H]+, Rule of HR True" +98.071272 17.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N1=CNC=C1NC, Annotation [C4H7N3+H]+, Rule of HR True" +99.018907 18.0 "Theoretical m/z 99.018907, Mass diff 0.019 (190.98 ppm), SMILES O=CNC(=O)NC, Annotation [C3H6N2O2-3H]+, Rule of HR True" +100.039305 310.0 "Theoretical m/z 100.039305, Mass diff 0.039 (393.05 ppm), SMILES O=CNC(=O)C=C, Annotation [C4H5NO2+H]+, Rule of HR True" +104.000511 15.0 "Theoretical m/z 104.000511, Mass diff 0.001 (4.91 ppm), SMILES O=CC=C(N=C)NC, Annotation [C5H8N2O-8H]+, Rule of HR False" +107.023988 18.0 "Theoretical m/z 107.023988, Mass diff 0.024 (224.19 ppm), SMILES O=CC1=CN=CN1C, Annotation [C5H6N2O-3H]+, Rule of HR True" +108.05562 81.0 "Theoretical m/z 108.05562, Mass diff 0.056 (515 ppm), SMILES N1=CN(C=C1NC)C, Annotation [C5H9N3-3H]+, Rule of HR True" +109.039638 259.0 "Theoretical m/z 109.039638, Mass diff 0.04 (363.65 ppm), SMILES O=CC1=CN=CN1C, Annotation [C5H6N2O-H]+, Rule of HR True" +111.055288 93.0 "Theoretical m/z 111.055288, Mass diff 0.055 (498.09 ppm), SMILES O=CC1=CN=CN1C, Annotation [C5H6N2O+H]+, Rule of HR True" +117.979782 92.0 "Theoretical m/z 117.979782, Mass diff 0.02 (171.34 ppm), SMILES O=CNC(=O)C=CN=C, Annotation [C5H6N2O2-8H]+, Rule of HR False" +122.03489 10.0 "Theoretical m/z 122.03489, Mass diff 0.035 (285.99 ppm), SMILES O=C(N)C1=CN=CN1C, Annotation [C5H7N3O-3H]+, Rule of HR True" +125.034557 147.0 "Theoretical m/z 125.034557, Mass diff 0.035 (276.46 ppm), SMILES O=C1C=CN(C(=O)N1)C, Annotation [C5H6N2O2-H]+, Rule of HR True" +135.030135 17.0 "Theoretical m/z 135.030135, Mass diff 0.03 (223.22 ppm), SMILES O=C(N)C=1NC=NC=1(NC), Annotation [C5H8N4O-5H]+, Rule of HR True" +136.050531 54.0 "Theoretical m/z 136.050531, Mass diff 0.051 (371.55 ppm), SMILES O=CC1=C(N=CN1C)NC, Annotation [C6H9N3O-3H]+, Rule of HR True" +139.061435 13.0 "Theoretical m/z 139.061435, Mass diff 0.061 (441.98 ppm), SMILES O=C(N)C=1NC=NC=1(NC), Annotation [C5H8N4O-H]+, Rule of HR True" +141.077085 13.0 "Theoretical m/z 141.077085, Mass diff 0.077 (546.71 ppm), SMILES O=C(N)C=1NC=NC=1(NC), Annotation [C5H8N4O+H]+, Rule of HR True" +152.04545 30.0 "Theoretical m/z 152.04545, Mass diff 0.045 (299.01 ppm), SMILES O=C1NC(=O)N(C=C1(NC))C, Annotation [C6H9N3O2-3H]+, Rule of HR True" +161.060255 11.0 "Theoretical m/z 161.060255, Mass diff 0.06 (0 ppm), Formula C10H9O2" +163.037625 67.0 "Theoretical m/z 163.037625, Mass diff 0.038 (230.83 ppm), SMILES O=CC1=C(N=CN1C)N(C=O)C, Annotation [C7H9N3O2-4H]+, Rule of HR False" +166.048524 14.0 "Theoretical m/z 166.048524, Mass diff 0.049 (292.31 ppm), SMILES O=C1NC(=O)N(C=2N=CNC1=2)C, Annotation [C6H6N4O2]+, Rule of HR False" +168.07675 11.0 "Theoretical m/z 168.07675, Mass diff 0.077 (456.84 ppm), SMILES O=CC1=C(N=CN1C)N(C=O)C, Annotation [C7H9N3O2+H]+, Rule of HR True" +178.086804 10.0 "Theoretical m/z 178.086804, Mass diff 0.086 (0 ppm), Formula C10H12NO2" +179.056347 12.0 "Theoretical m/z 179.056347, Mass diff 0.056 (314.79 ppm), SMILES O=C(CNC)NC(=O)N(C)CN=C, Annotation [C7H11N4O2-4H]+, Rule of HR False" +180.064179 44.0 "Theoretical m/z 180.064179, Mass diff 0.064 (356.55 ppm), SMILES O=C1NC(=O)N(C=2N=CN(C1=2)C)C, Annotation [C7H8N4O2]+, Rule of HR False" +192.997048 33.0 "Theoretical m/z 192.997048, Mass diff -0.004 (0 ppm), Formula C9HN4Si" +195.996713 12.0 "Theoretical m/z 195.996713, Mass diff -0.004 (0 ppm), Formula C9H2N3OSi" +207.012698 22.0 "Theoretical m/z 207.012698, Mass diff 0.012 (0 ppm), Formula C10H3N4Si" +221.975978 11.0 "Theoretical m/z 221.975978, Mass diff -0.025 (0 ppm), Formula C10N3O2Si" +235.065127 26.0 "Theoretical m/z 235.065127, Mass diff 0.065 (0 ppm), Formula C9H11N4O2Si" +236.986877 1000.0 "Theoretical m/z 236.986877, Mass diff -0.014 (0 ppm), Formula C10HN4O2Si" +251.096427 41.0 "Theoretical m/z 251.096427, Mass diff 0.096 (0 ppm), Formula C10H15N4O2Si" +252.104252 169.0 "Theoretical m/z 252.104252, Mass diff 0.104 (0 ppm), Formula C10H16N4O2Si" + +NAME: M000445_A201013-101-xxx_NA_1759_TRUE_VAR5_ALK_Pyridine-2,6-dicarboxylic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 1759 +PRECURSORMZ: 311.485451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H21NO4Si2 +INCHIKEY: WJJMNDUMQPNECX-UHFFFAOYSA-N +INCHI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12) +SMILES: C1=CC(=NC(=C1)C(=O)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +70.005479 39.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.044939 96.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.018174 156.0 "Theoretical m/z 76.018174, Mass diff 0.018 (239.14 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" +77.026 311.0 "Theoretical m/z 77.026, Mass diff 0.026 (337.66 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-2H]+, Rule of HR False" +78.033825 352.0 "Theoretical m/z 78.033825, Mass diff 0.034 (433.65 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True" +81.03404 18.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +82.065674 20.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +83.013304 85.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +86.01565 38.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.023869 27.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.01839 306.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +94.041865 39.0 "Theoretical m/z 94.041865, Mass diff 0.041 (0 ppm), Formula C6H6O" +97.028954 21.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.008219 10.0 "Theoretical m/z 99.008219, Mass diff 0.008 (0 ppm), Formula C4H3O3" +101.023869 11.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +102.04695 24.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.005268 71.0 "Theoretical m/z 103.005268, Mass diff 0.005 (51.15 ppm), SMILES O=CC1=NC=CC=C1, Annotation [C6H5NO-4H]+, Rule of HR False" +104.013093 121.0 "Theoretical m/z 104.013093, Mass diff 0.013 (125.9 ppm), SMILES O=CC1=NC=CC=C1, Annotation [C6H5NO-3H]+, Rule of HR True" +106.028743 128.0 "Theoretical m/z 106.028743, Mass diff 0.029 (271.16 ppm), SMILES O=CC1=NC=CC=C1, Annotation [C6H5NO-H]+, Rule of HR True" +108.044393 67.0 "Theoretical m/z 108.044393, Mass diff 0.044 (411.05 ppm), SMILES O=CC1=NC=CC=C1, Annotation [C6H5NO+H]+, Rule of HR True" +113.060255 13.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.039519 48.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.03404 54.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +119.013304 163.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +120.021129 281.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +123.03148 14.0 "Theoretical m/z 123.03148, Mass diff 0.031 (255.93 ppm), SMILES O=C(O)C1=NC=CC=C1, Annotation [C6H5NO2]+, Rule of HR False" +127.039519 34.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +131.000179 93.0 "Theoretical m/z 131.000179, Mass diff 0 (1.37 ppm), SMILES O=CC1=NC(C=O)=CC=C1, Annotation [C7H5NO2-4H]+, Rule of HR False" +133.01583 253.0 "Theoretical m/z 133.01583, Mass diff 0.016 (119.02 ppm), SMILES O=CC1=NC(C=O)=CC=C1, Annotation [C7H5NO2-2H]+, Rule of HR False" +136.039305 358.0 "Theoretical m/z 136.039305, Mass diff 0.039 (289 ppm), SMILES O=CC1=NC(C=O)=CC=C1, Annotation [C7H5NO2+H]+, Rule of HR True" +141.018784 35.0 "Theoretical m/z 141.018784, Mass diff 0.018 (0 ppm), Formula C6H5O4" +144.021129 13.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +150.018573 334.0 "Theoretical m/z 150.018573, Mass diff 0.019 (123.82 ppm), SMILES O=CC=1N=C(C=CC=1)C(=O)O, Annotation [C7H5NO3-H]+, Rule of HR True" +158.036779 10.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +160.052429 10.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +162.031694 10.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +163.039519 32.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +164.010959 184.0 "Theoretical m/z 164.010959, Mass diff 0.01 (0 ppm), Formula C8H4O4" +166.026609 120.0 "Theoretical m/z 166.026609, Mass diff 0.026 (0 ppm), Formula C8H6O4" +177.018784 11.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +178.026609 55.0 "Theoretical m/z 178.026609, Mass diff 0.026 (0 ppm), Formula C9H6O4" +180.042259 28.0 "Theoretical m/z 180.042259, Mass diff 0.042 (0 ppm), Formula C9H8O4" +192.102454 14.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +193.050084 137.0 "Theoretical m/z 193.050084, Mass diff 0.05 (0 ppm), Formula C10H9O4" +196.052429 16.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +208.097368 290.0 "Theoretical m/z 208.097368, Mass diff 0.097 (0 ppm), Formula C11H14NO3" +211.039519 12.0 "Theoretical m/z 211.039519, Mass diff 0.039 (0 ppm), Formula C13H7O3" +221.081384 18.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +224.128668 42.0 "Theoretical m/z 224.128668, Mass diff 0.128 (0 ppm), Formula C12H18NO3" +236.128668 20.0 "Theoretical m/z 236.128668, Mass diff 0.128 (0 ppm), Formula C13H18NO3" +238.144318 69.0 "Theoretical m/z 238.144318, Mass diff 0.144 (0 ppm), Formula C13H20NO3" +239.993706 198.0 "Theoretical m/z 239.993706, Mass diff -0.007 (0 ppm), Formula C11H6NO2Si2" +249.999186 14.0 "Theoretical m/z 249.999186, Mass diff -0.001 (0 ppm), Formula C9H8NO4Si2" +250.998458 14.0 "Theoretical m/z 250.998458, Mass diff -0.002 (0 ppm), Formula C13H7O2Si2" +251.993706 395.0 "Theoretical m/z 251.993706, Mass diff -0.007 (0 ppm), Formula C12H6NO2Si2" +254.993372 20.0 "Theoretical m/z 254.993372, Mass diff -0.007 (0 ppm), Formula C12H7O3Si2" +266.009357 21.0 "Theoretical m/z 266.009357, Mass diff 0.009 (0 ppm), Formula C13H8NO2Si2" +266.993372 58.0 "Theoretical m/z 266.993372, Mass diff -0.007 (0 ppm), Formula C13H7O3Si2" +282.004271 12.0 "Theoretical m/z 282.004271, Mass diff 0.004 (0 ppm), Formula C13H8NO3Si2" +282.988287 12.0 "Theoretical m/z 282.988287, Mass diff -0.012 (0 ppm), Formula C13H7O4Si2" +295.082187 33.0 "Theoretical m/z 295.082187, Mass diff 0.082 (0 ppm), Formula C13H19O4Si2" +295.983536 1000.0 "Theoretical m/z 295.983536, Mass diff -0.017 (0 ppm), Formula C13H6NO4Si2" + +NAME: M000545_A202001-101-xxx_NA_2021,55_PRED_VAR5_ALK_Hexadecenoic acid, n- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2021.55 +PRECURSORMZ: 326.596451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H38O2Si +INCHIKEY: ZVRMGCSSSYZGSM-CCEZHUSRSA-N +INCHI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+ +SMILES: CCCCCCCCCCCCC/C=C/C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 50 +70.004935 55.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 58.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +76.0313 80.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.039125 80.0 "Theoretical m/z 77.039125, Mass diff 0.039 (0 ppm), Formula C6H5" +79.054775 131.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.069879 207.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=CCCCC, Annotation [C6H12-3H]+, Rule of HR True" +83.085529 139.0 "Theoretical m/z 83.085529, Mass diff 0.086 (1030.47 ppm), SMILES C=CCCCC, Annotation [C6H12-H]+, Rule of HR True" +84.020583 225.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=C(O)C=CC, Annotation [C4H6O2-2H]+, Rule of HR False" +87.044058 19.0 "Theoretical m/z 87.044058, Mass diff 0.044 (506.41 ppm), SMILES O=C(O)C=CC, Annotation [C4H6O2+H]+, Rule of HR True" +89.039125 31.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +91.01839 55.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 83.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.085527 171.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES C=CCCCCC, Annotation [C7H14-3H]+, Rule of HR True" +96.093352 218.0 "Theoretical m/z 96.093352, Mass diff 0.093 (972.41 ppm), SMILES C=CCCCCC, Annotation [C7H14-2H]+, Rule of HR False" +98.036231 150.0 "Theoretical m/z 98.036231, Mass diff 0.036 (369.7 ppm), SMILES O=C(O)C=CCC, Annotation [C5H8O2-2H]+, Rule of HR False" +101.059706 35.0 "Theoretical m/z 101.059706, Mass diff 0.06 (591.15 ppm), SMILES O=C(O)C=CCC, Annotation [C5H8O2+H]+, Rule of HR True" +105.03404 38.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 36.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +109.101175 85.0 "Theoretical m/z 109.101175, Mass diff 0.101 (928.21 ppm), SMILES C=CCCCCCC, Annotation [C8H16-3H]+, Rule of HR True" +110.072615 92.0 "Theoretical m/z 110.072615, Mass diff 0.073 (660.14 ppm), SMILES O=CC=CCCCC, Annotation [C7H12O-2H]+, Rule of HR False" +113.059703 16.0 "Theoretical m/z 113.059703, Mass diff 0.06 (528.35 ppm), SMILES O=C(O)C=CCCC, Annotation [C6H10O2-H]+, Rule of HR True" +115.075354 16.0 "Theoretical m/z 115.075354, Mass diff 0.075 (655.25 ppm), SMILES O=C(O)C=CCCC, Annotation [C6H10O2+H]+, Rule of HR True" +117.03404 1000.0 "Theoretical m/z 117.03404, Mass diff 0.033 (0 ppm), Formula C8H5O" +121.028954 39.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +123.080438 72.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES O=CC=CCCCCC, Annotation [C8H14O-3H]+, Rule of HR True" +129.091001 511.0 "Theoretical m/z 129.091001, Mass diff 0.091 (705.44 ppm), SMILES O=C(O)C=CCCCC, Annotation [C7H12O2+H]+, Rule of HR True" +132.021129 116.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +135.044604 28.0 "Theoretical m/z 135.044604, Mass diff 0.044 (0 ppm), Formula C8H7O2" +137.096094 52.0 "Theoretical m/z 137.096094, Mass diff 0.096 (701.41 ppm), SMILES O=CC=CCCCCCC, Annotation [C9H16O-3H]+, Rule of HR True" +141.091007 26.0 "Theoretical m/z 141.091007, Mass diff 0.091 (645.44 ppm), SMILES O=C(O)C=CCCCCC, Annotation [C8H14O2-H]+, Rule of HR True" +145.028954 211.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +151.111749 33.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES O=CC=CCCCCCCC, Annotation [C10H18O-3H]+, Rule of HR True" +152.119574 80.0 "Theoretical m/z 152.119574, Mass diff 0.12 (786.67 ppm), SMILES O=CC=CCCCCCCC, Annotation [C10H18O-2H]+, Rule of HR False" +155.106662 67.0 "Theoretical m/z 155.106662, Mass diff 0.107 (688.14 ppm), SMILES O=C(O)C=CCCCCCC, Annotation [C9H16O2-H]+, Rule of HR True" +158.036779 10.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +159.044604 35.0 "Theoretical m/z 159.044604, Mass diff 0.044 (0 ppm), Formula C10H7O2" +161.060255 16.0 "Theoretical m/z 161.060255, Mass diff 0.06 (0 ppm), Formula C10H9O2" +165.127389 19.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES O=CC=CCCCCCCCC, Annotation [C11H20O-3H]+, Rule of HR True" +171.137953 37.0 "Theoretical m/z 171.137953, Mass diff 0.138 (806.74 ppm), SMILES O=C(O)C=CCCCCCCC, Annotation [C10H18O2+H]+, Rule of HR True" +173.060255 16.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +183.137958 19.0 "Theoretical m/z 183.137958, Mass diff 0.138 (753.87 ppm), SMILES O=C(O)C=CCCCCCCCC, Annotation [C11H20O2-H]+, Rule of HR True" +185.153608 71.0 "Theoretical m/z 185.153608, Mass diff 0.154 (830.31 ppm), SMILES O=C(O)C=CCCCCCCCC, Annotation [C11H20O2+H]+, Rule of HR True" +194.16651 75.0 "Theoretical m/z 194.16651, Mass diff 0.167 (858.3 ppm), SMILES O=CC=CCCCCCCCCCC, Annotation [C13H24O-2H]+, Rule of HR False" +199.169264 66.0 "Theoretical m/z 199.169264, Mass diff 0.169 (850.57 ppm), SMILES O=C(O)C=CCCCCCCCCC, Annotation [C12H22O2+H]+, Rule of HR True" +211.242033 21.0 "Theoretical m/z 211.242033, Mass diff 0.242 (1147.08 ppm), SMILES C=CCCCCCCCCCCCCC, Annotation [C15H30+H]+, Rule of HR True" +225.184909 10.0 "Theoretical m/z 225.184909, Mass diff 0.185 (821.82 ppm), SMILES O=C(O)C=CCCCCCCCCCCC, Annotation [C14H26O2-H]+, Rule of HR True" +227.20056 19.0 "Theoretical m/z 227.20056, Mass diff 0.201 (883.52 ppm), SMILES O=C(O)C=CCCCCCCCCCCC, Annotation [C14H26O2+H]+, Rule of HR True" +236.213461 41.0 "Theoretical m/z 236.213461, Mass diff 0.213 (904.5 ppm), SMILES O=CC=CCCCCCCCCCCCCC, Annotation [C16H30O-2H]+, Rule of HR False" +311.146732 260.0 "Theoretical m/z 311.146732, Mass diff 0.146 (0 ppm), Formula C19H23O2Si" +326.264107 19.0 "Theoretical m/z 326.264107, Mass diff 0.264 (0 ppm), Formula C19H38O2Si" + +NAME: M000985_A203001-101-xxx_NA_2024,13_TRUE_VAR5_ALK_Octopamine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2024.13 +PRECURSORMZ: 441.912451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H43NO2Si4 +INCHIKEY: QHGUCRYDKWKLMG-UHFFFAOYSA-N +INCHI: InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 +SMILES: C1=CC(=CC=C1C(CN)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +72.044939 21.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +77.038578 10.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.0151 403.0 "Theoretical m/z 86.0151, Mass diff 0.015 (175.59 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-6H]+, Rule of HR False" +89.038575 10.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.054226 25.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.030748 261.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +103.054223 22.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 18.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +114.055503 11.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.042199 21.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 25.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.057301 48.0 "Theoretical m/z 117.057301, Mass diff 0.057 (489.75 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-4H]+, Rule of HR False" +119.049142 24.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 11.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" +130.029289 81.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 99.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.021129 17.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +151.063329 17.0 "Theoretical m/z 151.063329, Mass diff 0.063 (0 ppm), Formula C8H9NO2" +158.036779 17.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +161.060255 11.0 "Theoretical m/z 161.060255, Mass diff 0.06 (0 ppm), Formula C10H9O2" +163.063329 17.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.070425 22.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +179.086075 47.0 "Theoretical m/z 179.086075, Mass diff 0.086 (0 ppm), Formula C14H11" +192.102454 13.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +193.06534 39.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +207.08099 10.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +218.118104 12.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +223.075905 11.0 "Theoretical m/z 223.075905, Mass diff 0.075 (0 ppm), Formula C15H11O2" +237.001205 33.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +248.08373 11.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +251.107205 30.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +263.993706 34.0 "Theoretical m/z 263.993706, Mass diff -0.007 (0 ppm), Formula C13H6NO2Si2" +267.17489 193.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +337.99451 15.0 "Theoretical m/z 337.99451, Mass diff -0.006 (0 ppm), Formula C14H12NO2Si4" +426.11971 53.0 "Theoretical m/z 426.11971, Mass diff 0.119 (0 ppm), Formula C20H28NO2Si4" + +NAME: M000482_A203002-101-xxx_NA_2029,67_TRUE_VAR5_ALK_Hexadecenoic acid, 9-(Z)- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2029.67 +PRECURSORMZ: 326.596451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H38O2Si +INCHIKEY: SECPZKHBENQXJG-FPLPWBNLSA-N +INCHI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +SMILES: CCCCCC/C=C\CCCCCCCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 77 +70.077704 91.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +72.020583 66.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 167.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 184.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.069879 381.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=CCCCC, Annotation [C6H12-3H]+, Rule of HR True" +83.085527 284.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +84.093352 335.0 "Theoretical m/z 84.093352, Mass diff 0.093 (1111.33 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" +87.044056 18.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2-H]+, Rule of HR True" +89.059706 59.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.01839 82.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 113.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.085527 273.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES C=CCCCCC, Annotation [C7H14-3H]+, Rule of HR True" +96.09335 358.0 "Theoretical m/z 96.09335, Mass diff 0.093 (972.39 ppm), SMILES CCCCCCC, Annotation [C7H16-4H]+, Rule of HR False" +98.072615 287.0 "Theoretical m/z 98.072615, Mass diff 0.073 (740.97 ppm), SMILES O=CCCCCC, Annotation [C6H12O-2H]+, Rule of HR False" +101.059703 26.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 14.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +105.03404 67.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 59.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +109.101175 146.0 "Theoretical m/z 109.101175, Mass diff 0.101 (928.21 ppm), SMILES C=CCCCCCC, Annotation [C8H16-3H]+, Rule of HR True" +110.109 156.0 "Theoretical m/z 110.109, Mass diff 0.109 (990.91 ppm), SMILES C=CCCCCCC, Annotation [C8H16-2H]+, Rule of HR False" +113.132475 17.0 "Theoretical m/z 113.132475, Mass diff 0.132 (1172.34 ppm), SMILES C=CCCCCCC, Annotation [C8H16+H]+, Rule of HR True" +115.075359 16.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2-H]+, Rule of HR True" +116.083184 98.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2]+, Rule of HR False" +117.091009 1000.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2+H]+, Rule of HR True" +120.021129 22.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +121.028954 62.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +123.11683 122.0 "Theoretical m/z 123.11683, Mass diff 0.117 (949.84 ppm), SMILES C(=CCCCCCC)C, Annotation [C9H18-3H]+, Rule of HR True" +126.140305 15.0 "Theoretical m/z 126.140305, Mass diff 0.14 (1113.53 ppm), SMILES C(=CCCCCCC)C, Annotation [C9H18]+, Rule of HR False" +127.14813 16.0 "Theoretical m/z 127.14813, Mass diff 0.148 (1166.38 ppm), SMILES C(=CCCCCCC)C, Annotation [C9H18+H]+, Rule of HR True" +129.091007 873.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +132.021129 223.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +135.044604 42.0 "Theoretical m/z 135.044604, Mass diff 0.044 (0 ppm), Formula C8H7O2" +137.13247 55.0 "Theoretical m/z 137.13247, Mass diff 0.132 (966.94 ppm), SMILES C(=CCCCCCC)CC, Annotation [C10H20-3H]+, Rule of HR True" +138.140295 70.0 "Theoretical m/z 138.140295, Mass diff 0.14 (1016.63 ppm), SMILES C(=CCCCCCC)CC, Annotation [C10H20-2H]+, Rule of HR False" +141.163771 29.0 "Theoretical m/z 141.163771, Mass diff 0.164 (1161.49 ppm), SMILES C(=CCCCCCC)CC, Annotation [C10H20+H]+, Rule of HR True" +143.106662 77.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +145.122312 372.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2+H]+, Rule of HR True" +150.103924 10.0 "Theoretical m/z 150.103924, Mass diff 0.104 (692.83 ppm), SMILES O=CCCCCCCCC=C, Annotation [C10H18O-4H]+, Rule of HR False" +151.111749 56.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES O=CCCCCCCCC=C, Annotation [C10H18O-3H]+, Rule of HR True" +152.155951 84.0 "Theoretical m/z 152.155951, Mass diff 0.156 (1025.99 ppm), SMILES C(=CCCCCCC)CCC, Annotation [C11H22-2H]+, Rule of HR False" +155.179426 71.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES C(=CCCCCCC)CCC, Annotation [C11H22+H]+, Rule of HR True" +157.122303 40.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2-H]+, Rule of HR True" +159.137953 39.0 "Theoretical m/z 159.137953, Mass diff 0.138 (867.63 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2+H]+, Rule of HR True" +161.060255 18.0 "Theoretical m/z 161.060255, Mass diff 0.06 (0 ppm), Formula C10H9O2" +165.127389 34.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES O=CCCCCCCCC=CC, Annotation [C11H20O-3H]+, Rule of HR True" +168.114478 11.0 "Theoretical m/z 168.114478, Mass diff 0.114 (681.41 ppm), SMILES O=C(O)CCCCCCCC=C, Annotation [C10H18O2-2H]+, Rule of HR False" +169.122303 26.0 "Theoretical m/z 169.122303, Mass diff 0.122 (723.68 ppm), SMILES O=C(O)CCCCCCCC=C, Annotation [C10H18O2-H]+, Rule of HR True" +171.137953 65.0 "Theoretical m/z 171.137953, Mass diff 0.138 (806.74 ppm), SMILES O=C(O)CCCCCCCC=C, Annotation [C10H18O2+H]+, Rule of HR True" +173.060255 36.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.075905 12.0 "Theoretical m/z 175.075905, Mass diff 0.075 (0 ppm), Formula C11H11O2" +179.143045 22.0 "Theoretical m/z 179.143045, Mass diff 0.143 (799.13 ppm), SMILES O=CCCCCCCCC=CCC, Annotation [C12H22O-3H]+, Rule of HR True" +181.195072 12.0 "Theoretical m/z 181.195072, Mass diff 0.195 (1077.74 ppm), SMILES C(=CCCCCCC)CCCCC, Annotation [C13H26-H]+, Rule of HR True" +183.137958 37.0 "Theoretical m/z 183.137958, Mass diff 0.138 (753.87 ppm), SMILES O=C(O)CCCCCCCC=CC, Annotation [C11H20O2-H]+, Rule of HR True" +185.153608 70.0 "Theoretical m/z 185.153608, Mass diff 0.154 (830.31 ppm), SMILES O=C(O)CCCCCCCC=CC, Annotation [C11H20O2+H]+, Rule of HR True" +188.156501 14.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +192.15086 32.0 "Theoretical m/z 192.15086, Mass diff 0.151 (785.73 ppm), SMILES O=CCCCCCCCC=CCCC, Annotation [C13H24O-4H]+, Rule of HR False" +193.158685 38.0 "Theoretical m/z 193.158685, Mass diff 0.159 (822.2 ppm), SMILES O=CCCCCCCCC=CCCC, Annotation [C13H24O-3H]+, Rule of HR True" +194.202902 132.0 "Theoretical m/z 194.202902, Mass diff 0.203 (1045.89 ppm), SMILES C(=CCCCCCC)CCCCCC, Annotation [C14H28-2H]+, Rule of HR False" +197.226377 14.0 "Theoretical m/z 197.226377, Mass diff 0.226 (1149.12 ppm), SMILES C(=CCCCCCC)CCCCCC, Annotation [C14H28+H]+, Rule of HR True" +199.169264 127.0 "Theoretical m/z 199.169264, Mass diff 0.169 (850.57 ppm), SMILES O=C(O)CCCCCCCC=CCC, Annotation [C12H22O2+H]+, Rule of HR True" +207.174341 19.0 "Theoretical m/z 207.174341, Mass diff 0.174 (842.22 ppm), SMILES O=CCCCCCCCC=CCCCC, Annotation [C14H26O-3H]+, Rule of HR True" +208.218558 24.0 "Theoretical m/z 208.218558, Mass diff 0.219 (1050.76 ppm), SMILES C(=CCCCCCCC)CCCCCC, Annotation [C15H30-2H]+, Rule of HR False" +211.242033 14.0 "Theoretical m/z 211.242033, Mass diff 0.242 (1147.08 ppm), SMILES C(=CCCCCCCC)CCCCCC, Annotation [C15H30+H]+, Rule of HR True" +213.184904 31.0 "Theoretical m/z 213.184904, Mass diff 0.185 (868.09 ppm), SMILES O=C(O)CCCCCCCC=CCCC, Annotation [C13H24O2+H]+, Rule of HR True" +215.14359 11.0 "Theoretical m/z 215.14359, Mass diff 0.143 (0 ppm), Formula C15H19O" +218.203451 11.0 "Theoretical m/z 218.203451, Mass diff 0.203 (0 ppm), Formula C16H26" +225.184909 10.0 "Theoretical m/z 225.184909, Mass diff 0.185 (821.82 ppm), SMILES O=C(O)CCCCCCCC=CCCCC, Annotation [C14H26O2-H]+, Rule of HR True" +227.20056 26.0 "Theoretical m/z 227.20056, Mass diff 0.201 (883.52 ppm), SMILES O=C(O)CCCCCCCC=CCCCC, Annotation [C14H26O2+H]+, Rule of HR True" +229.007825 18.0 "Theoretical m/z 229.007825, Mass diff 0.007 (0 ppm), Formula C19H" +236.213461 87.0 "Theoretical m/z 236.213461, Mass diff 0.213 (904.5 ppm), SMILES O=CCCCCCCCC=CCCCCCC, Annotation [C16H30O-2H]+, Rule of HR False" +241.2162 14.0 "Theoretical m/z 241.2162, Mass diff 0.216 (897.09 ppm), SMILES O=C(O)CCCCCCCC=CCCCCC, Annotation [C15H28O2+H]+, Rule of HR True" +242.990231 13.0 "Theoretical m/z 242.990231, Mass diff -0.01 (0 ppm), Formula C15H3O2Si" +243.994915 16.0 "Theoretical m/z 243.994915, Mass diff -0.006 (0 ppm), Formula C19O" +267.17489 15.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +283.021531 12.0 "Theoretical m/z 283.021531, Mass diff 0.021 (0 ppm), Formula C18H7O2Si" +311.146732 310.0 "Theoretical m/z 311.146732, Mass diff 0.146 (0 ppm), Formula C19H23O2Si" +326.264107 17.0 "Theoretical m/z 326.264107, Mass diff 0.264 (0 ppm), Formula C19H38O2Si" + +NAME: M001040_A205009-101-xxx_NA_2055,7_TRUE_VAR5_ALK_Indole-3-acetamide (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2055.7 +PRECURSORMZ: 390.751451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H34N2OSi3 +INCHIKEY: ZOAMBXDOGPRZLP-UHFFFAOYSA-N +INCHI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +70.029289 37.0 "Theoretical m/z 70.029289, Mass diff 0.029 (0 ppm), Formula C3H4NO" +72.044939 116.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.0313 44.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 44.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 82.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +87.023475 14.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +100.076239 78.0 "Theoretical m/z 100.076239, Mass diff 0.076 (0 ppm), Formula C5H10NO" +102.04695 37.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +105.03404 17.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +115.041647 20.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 21.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +119.04969 11.0 "Theoretical m/z 119.04969, Mass diff 0.049 (0 ppm), Formula C8H7O" +128.050024 23.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 151.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +132.080778 19.0 "Theoretical m/z 132.080778, Mass diff 0.081 (611.95 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N+H]+, Rule of HR True" +133.052764 20.0 "Theoretical m/z 133.052764, Mass diff 0.052 (0 ppm), Formula C8H7NO" +143.037114 14.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +145.040188 44.0 "Theoretical m/z 145.040188, Mass diff 0.04 (0 ppm), Formula C8H5N2O" +155.073499 15.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.068748 27.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +158.060047 11.0 "Theoretical m/z 158.060047, Mass diff 0.06 (380.04 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO-H]+, Rule of HR True" +160.075697 14.0 "Theoretical m/z 160.075697, Mass diff 0.076 (473.11 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO+H]+, Rule of HR True" +170.060589 23.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 23.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +184.076239 11.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.091889 36.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +188.094963 1000.0 "Theoretical m/z 188.094963, Mass diff 0.094 (0 ppm), Formula C11H12N2O" +191.118438 13.0 "Theoretical m/z 191.118438, Mass diff 0.118 (0 ppm), Formula C11H15N2O" +199.998792 60.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +201.996454 396.0 "Theoretical m/z 201.996454, Mass diff -0.004 (0 ppm), Formula C8H8NSi3" +213.102788 64.0 "Theoretical m/z 213.102788, Mass diff 0.102 (0 ppm), Formula C13H13N2O" +227.118438 18.0 "Theoretical m/z 227.118438, Mass diff 0.118 (0 ppm), Formula C14H15N2O" +228.0 100.0 "Theoretical m/z 228, Mass diff -0.001 (0 ppm), Formula C19" +274.995316 116.0 "Theoretical m/z 274.995316, Mass diff -0.005 (0 ppm), Formula C19H3OSi" +300.012104 22.0 "Theoretical m/z 300.012104, Mass diff 0.012 (0 ppm), Formula C16H10NSi3" +375.080518 16.0 "Theoretical m/z 375.080518, Mass diff 0.08 (0 ppm), Formula C19H19N2OSi3" + +NAME: M001137_A207010-101-xxx_NA_2076,45_TRUE_VAR5_ALK_Kynurenic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2076.45 +PRECURSORMZ: 333.535451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23NO3Si2 +INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N +INCHI: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +SMILES: C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 71 +70.028743 41.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=CC=CN, Annotation [C3H5NO-H]+, Rule of HR True" +72.008005 69.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 113.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 158.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +83.01276 28.0 "Theoretical m/z 83.01276, Mass diff 0.013 (153.73 ppm), SMILES O=CC=CC=O, Annotation [C4H4O2-H]+, Rule of HR True" +84.008005 49.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=C(O)C(=C)N, Annotation [C3H5NO2-3H]+, Rule of HR True" +86.023655 31.0 "Theoretical m/z 86.023655, Mass diff 0.024 (275.05 ppm), SMILES O=C(O)C(=C)N, Annotation [C3H5NO2-H]+, Rule of HR True" +87.03148 38.0 "Theoretical m/z 87.03148, Mass diff 0.031 (361.83 ppm), SMILES O=C(O)C(=C)N, Annotation [C3H5NO2]+, Rule of HR False" +88.039305 91.0 "Theoretical m/z 88.039305, Mass diff 0.039 (446.64 ppm), SMILES O=C(O)C(=C)N, Annotation [C3H5NO2+H]+, Rule of HR True" +89.025997 129.0 "Theoretical m/z 89.025997, Mass diff 0.026 (292.1 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-4H]+, Rule of HR False" +91.041647 51.0 "Theoretical m/z 91.041647, Mass diff 0.042 (457.66 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +93.057297 31.0 "Theoretical m/z 93.057297, Mass diff 0.057 (616.1 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +98.023655 11.0 "Theoretical m/z 98.023655, Mass diff 0.024 (241.37 ppm), SMILES O=CC=C(N)C=O, Annotation [C4H5NO2-H]+, Rule of HR True" +99.007671 43.0 "Theoretical m/z 99.007671, Mass diff 0.008 (77.48 ppm), SMILES O=CC=CC(=O)O, Annotation [C4H4O3-H]+, Rule of HR True" +100.039305 90.0 "Theoretical m/z 100.039305, Mass diff 0.039 (393.05 ppm), SMILES O=CC=C(N)C=O, Annotation [C4H5NO2+H]+, Rule of HR True" +103.017839 71.0 "Theoretical m/z 103.017839, Mass diff 0.018 (173.19 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-3H]+, Rule of HR True" +105.033489 71.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-H]+, Rule of HR True" +108.080778 15.0 "Theoretical m/z 108.080778, Mass diff 0.081 (747.94 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N+H]+, Rule of HR True" +110.036779 11.0 "Theoretical m/z 110.036779, Mass diff 0.036 (0 ppm), Formula C6H6O2" +113.010748 32.0 "Theoretical m/z 113.010748, Mass diff 0.011 (95.12 ppm), SMILES O=CC=C(N)C(=O)O, Annotation [C4H5NO3-2H]+, Rule of HR False" +114.018573 76.0 "Theoretical m/z 114.018573, Mass diff 0.019 (162.92 ppm), SMILES O=CC=C(N)C(=O)O, Annotation [C4H5NO3-H]+, Rule of HR True" +115.026398 253.0 "Theoretical m/z 115.026398, Mass diff 0.026 (229.55 ppm), SMILES O=CC=C(N)C(=O)O, Annotation [C4H5NO3]+, Rule of HR False" +118.028741 16.0 "Theoretical m/z 118.028741, Mass diff 0.029 (243.57 ppm), SMILES O=CC1=CC=CC=C1(N), Annotation [C7H7NO-3H]+, Rule of HR True" +119.049144 36.0 "Theoretical m/z 119.049144, Mass diff 0.049 (412.98 ppm), SMILES O=C(C=1C=CC=CC=1)C, Annotation [C8H8O-H]+, Rule of HR True" +121.064794 15.0 "Theoretical m/z 121.064794, Mass diff 0.065 (535.49 ppm), SMILES O=C(C=1C=CC=CC=1)C, Annotation [C8H8O+H]+, Rule of HR True" +122.060041 70.0 "Theoretical m/z 122.060041, Mass diff 0.06 (492.14 ppm), SMILES O=CC1=CC=CC=C1(N), Annotation [C7H7NO+H]+, Rule of HR True" +126.010012 14.0 "Theoretical m/z 126.010012, Mass diff 0.01 (79.46 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-6H]+, Rule of HR False" +127.017837 70.0 "Theoretical m/z 127.017837, Mass diff 0.018 (140.45 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-5H]+, Rule of HR True" +130.028747 85.0 "Theoretical m/z 130.028747, Mass diff 0.029 (221.13 ppm), SMILES O=CC1=CC=CC=C1(NC), Annotation [C8H9NO-5H]+, Rule of HR True" +131.049137 85.0 "Theoretical m/z 131.049137, Mass diff 0.049 (375.09 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True" +133.064787 66.0 "Theoretical m/z 133.064787, Mass diff 0.065 (487.12 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O+H]+, Rule of HR True" +140.047344 72.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +142.028747 58.0 "Theoretical m/z 142.028747, Mass diff 0.029 (202.44 ppm), SMILES O=CC(=C)NC1=CC=CC=C1, Annotation [C9H9NO-5H]+, Rule of HR True" +143.036566 71.0 "Theoretical m/z 143.036566, Mass diff 0.037 (255.71 ppm), SMILES O=C1C=CNC2=CC=CC=C12, Annotation [C9H7NO-2H]+, Rule of HR False" +144.044391 95.0 "Theoretical m/z 144.044391, Mass diff 0.044 (308.27 ppm), SMILES O=C1C=CNC2=CC=CC=C12, Annotation [C9H7NO-H]+, Rule of HR True" +152.0706 30.0 "Theoretical m/z 152.0706, Mass diff 0.071 (464.48 ppm), SMILES O=C(O)CNC1=CC=CC=C1, Annotation [C8H9NO2+H]+, Rule of HR True" +154.00493 19.0 "Theoretical m/z 154.00493, Mass diff 0.005 (32.02 ppm), SMILES O=CC=CC(=O)C=1C=CC=CC=1, Annotation [C10H8O2-6H]+, Rule of HR False" +156.02058 53.0 "Theoretical m/z 156.02058, Mass diff 0.021 (131.93 ppm), SMILES O=CC=CC(=O)C=1C=CC=CC=1, Annotation [C10H8O2-4H]+, Rule of HR False" +158.02365 99.0 "Theoretical m/z 158.02365, Mass diff 0.024 (149.68 ppm), SMILES O=CC1=CC=CC=C1(NCC=O), Annotation [C9H9NO2-5H]+, Rule of HR True" +169.086469 10.0 "Theoretical m/z 169.086469, Mass diff 0.086 (0 ppm), Formula C9H13O3" +170.060589 54.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.03931 45.0 "Theoretical m/z 172.03931, Mass diff 0.039 (228.55 ppm), SMILES O=CC1=CC(=O)C2=CC=CC=C2(N1), Annotation [C10H7NO2-H]+, Rule of HR True" +184.076239 38.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 123.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +198.06808 15.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +199.998792 86.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.062994 99.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +214.062994 122.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.993706 172.0 "Theoretical m/z 215.993706, Mass diff -0.007 (0 ppm), Formula C9H6NO2Si2" +219.089543 10.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +228.992978 13.0 "Theoretical m/z 228.992978, Mass diff -0.008 (0 ppm), Formula C14H5Si2" +230.006215 44.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +230.993372 1000.0 "Theoretical m/z 230.993372, Mass diff -0.007 (0 ppm), Formula C10H7O3Si2" +234.125594 10.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +244.133754 26.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +245.005881 58.0 "Theoretical m/z 245.005881, Mass diff 0.005 (0 ppm), Formula C15H5O2Si" +258.149404 18.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +271.998792 18.0 "Theoretical m/z 271.998792, Mass diff -0.002 (0 ppm), Formula C15H6NOSi2" +273.996045 48.0 "Theoretical m/z 273.996045, Mass diff -0.005 (0 ppm), Formula C15H4NO3Si" +285.996045 13.0 "Theoretical m/z 285.996045, Mass diff -0.005 (0 ppm), Formula C16H4NO3Si" +286.998458 15.0 "Theoretical m/z 286.998458, Mass diff -0.002 (0 ppm), Formula C16H7O2Si2" +287.993706 209.0 "Theoretical m/z 287.993706, Mass diff -0.007 (0 ppm), Formula C15H6NO2Si2" +290.993372 35.0 "Theoretical m/z 290.993372, Mass diff -0.007 (0 ppm), Formula C15H7O3Si2" +302.009357 26.0 "Theoretical m/z 302.009357, Mass diff 0.009 (0 ppm), Formula C16H8NO2Si2" +303.988621 344.0 "Theoretical m/z 303.988621, Mass diff -0.012 (0 ppm), Formula C15H6NO3Si2" +307.024672 12.0 "Theoretical m/z 307.024672, Mass diff 0.024 (0 ppm), Formula C16H11O3Si2" +315.988621 14.0 "Theoretical m/z 315.988621, Mass diff -0.012 (0 ppm), Formula C16H6NO3Si2" +317.102923 26.0 "Theoretical m/z 317.102923, Mass diff 0.102 (0 ppm), Formula C16H21O3Si2" +318.004271 795.0 "Theoretical m/z 318.004271, Mass diff 0.004 (0 ppm), Formula C16H8NO3Si2" +332.113822 36.0 "Theoretical m/z 332.113822, Mass diff 0.113 (0 ppm), Formula C16H22NO3Si2" +333.121647 62.0 "Theoretical m/z 333.121647, Mass diff 0.121 (0 ppm), Formula C16H23NO3Si2" + +NAME: M001139_A208001-101-xxx_NA_2076,82_TRUE_VAR5_ALK_Dopamine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2076.82 +PRECURSORMZ: 441.912451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H43NO2Si4 +INCHIKEY: VYFYYTLLBUKUHU-UHFFFAOYSA-N +INCHI: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +SMILES: C1=CC(=C(C=C1CCN)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 12 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 22 +71.999453 18.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +86.0151 299.0 "Theoretical m/z 86.0151, Mass diff 0.015 (175.59 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-6H]+, Rule of HR False" +91.017839 10.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +100.030748 126.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +103.054223 14.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.025669 17.0 "Theoretical m/z 104.025669, Mass diff 0.026 (246.82 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-4H]+, Rule of HR False" +115.042199 11.0 "Theoretical m/z 115.042199, Mass diff 0.042 (0 ppm), Formula C8H5N" +116.050024 13.0 "Theoretical m/z 116.050024, Mass diff 0.049 (0 ppm), Formula C8H6N" +117.057301 31.0 "Theoretical m/z 117.057301, Mass diff 0.057 (489.75 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-4H]+, Rule of HR False" +119.049142 17.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +130.029289 37.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +133.028954 22.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +174.055503 1000.0 "Theoretical m/z 174.055503, Mass diff 0.055 (0 ppm), Formula C10H8NO2" +177.070425 19.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +179.086075 69.0 "Theoretical m/z 179.086075, Mass diff 0.086 (0 ppm), Formula C14H11" +193.06534 11.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +237.001205 16.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +249.999595 10.0 "Theoretical m/z 249.999595, Mass diff -0.001 (0 ppm), Formula C8H12NOSi4" +264.999261 10.0 "Theoretical m/z 264.999261, Mass diff -0.001 (0 ppm), Formula C9H13O2Si4" +267.17489 13.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +337.99451 12.0 "Theoretical m/z 337.99451, Mass diff -0.006 (0 ppm), Formula C14H12NO2Si4" +426.11971 30.0 "Theoretical m/z 426.11971, Mass diff 0.119 (0 ppm), Formula C20H28NO2Si4" + +NAME: M000092_A209001-101-xxx_NA_2068,66_PRED_VAR5_ALK_Allantoin (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2068.66 +PRECURSORMZ: 374.665451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H30N4O3Si3 +INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N +INCHI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) +SMILES: C1(C(=O)NC(=O)N1)NC(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 66 +69.992357 110.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +72.008007 338.0 "Theoretical m/z 72.008007, Mass diff 0.008 (111.2 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-H]+, Rule of HR True" +77.023869 23.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +78.034374 38.0 "Theoretical m/z 78.034374, Mass diff 0.034 (0 ppm), Formula C5H4N" +79.042199 156.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +81.992354 24.0 "Theoretical m/z 81.992354, Mass diff 0.008 (93.24 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-5H]+, Rule of HR True" +84.008005 35.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNCC=O, Annotation [C3H5NO2-3H]+, Rule of HR True" +86.03489 140.0 "Theoretical m/z 86.03489, Mass diff 0.035 (405.7 ppm), SMILES O=C(N)NCN, Annotation [C2H7N3O-3H]+, Rule of HR True" +89.034552 29.0 "Theoretical m/z 89.034552, Mass diff 0.035 (388.22 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2+H]+, Rule of HR True" +95.013304 24.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +98.011076 30.0 "Theoretical m/z 98.011076, Mass diff 0.011 (113.02 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-2H]+, Rule of HR False" +99.018901 128.0 "Theoretical m/z 99.018901, Mass diff 0.019 (190.92 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2-H]+, Rule of HR True" +100.026727 1000.0 "Theoretical m/z 100.026727, Mass diff 0.027 (267.27 ppm), SMILES O=C1NC(=O)CN1, Annotation [C3H4N2O2]+, Rule of HR False" +103.050207 52.0 "Theoretical m/z 103.050207, Mass diff 0.05 (487.45 ppm), SMILES O=CCNC(=O)N, Annotation [C3H6N2O2+H]+, Rule of HR True" +105.03404 37.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +111.006327 24.0 "Theoretical m/z 111.006327, Mass diff 0.006 (57 ppm), SMILES O=CNC(N)C(=O)N, Annotation [C3H7N3O2-6H]+, Rule of HR False" +114.029804 30.0 "Theoretical m/z 114.029804, Mass diff 0.03 (261.44 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2-H]+, Rule of HR True" +115.037629 102.0 "Theoretical m/z 115.037629, Mass diff 0.038 (327.21 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2]+, Rule of HR False" +116.045454 136.0 "Theoretical m/z 116.045454, Mass diff 0.045 (391.84 ppm), SMILES O=C1NC(=O)C(N)N1, Annotation [C3H5N3O2+H]+, Rule of HR True" +123.008219 22.0 "Theoretical m/z 123.008219, Mass diff 0.008 (0 ppm), Formula C6H3O3" +127.013818 71.0 "Theoretical m/z 127.013818, Mass diff 0.014 (108.8 ppm), SMILES O=CNC(C=O)NC=O, Annotation [C4H6N2O3-3H]+, Rule of HR True" +129.040704 181.0 "Theoretical m/z 129.040704, Mass diff 0.041 (315.54 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2-3H]+, Rule of HR True" +132.064179 196.0 "Theoretical m/z 132.064179, Mass diff 0.064 (486.21 ppm), SMILES O=C(N)NC(N)C(=O)N, Annotation [C3H8N4O2]+, Rule of HR False" +136.016044 13.0 "Theoretical m/z 136.016044, Mass diff 0.015 (0 ppm), Formula C7H4O3" +137.023869 18.0 "Theoretical m/z 137.023869, Mass diff 0.023 (0 ppm), Formula C7H5O3" +143.032548 43.0 "Theoretical m/z 143.032548, Mass diff 0.033 (227.61 ppm), SMILES O=CNC1NC(=O)NC1(=O), Annotation [C4H5N3O3]+, Rule of HR False" +155.070819 34.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +157.076573 43.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +169.076573 34.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +171.08099 73.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +184.076239 20.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +188.071154 68.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.062994 106.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +195.044604 10.0 "Theoretical m/z 195.044604, Mass diff 0.044 (0 ppm), Formula C13H7O2" +201.055169 38.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +205.097703 17.0 "Theoretical m/z 205.097703, Mass diff 0.097 (0 ppm), Formula C11H13N2O2" +212.047344 15.0 "Theoretical m/z 212.047344, Mass diff 0.047 (0 ppm), Formula C13H8O3" +214.062994 18.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 37.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +225.000796 10.0 "Theoretical m/z 225.000796, Mass diff 0 (0 ppm), Formula C12H5O3Si" +227.001599 22.0 "Theoretical m/z 227.001599, Mass diff 0.001 (0 ppm), Formula C7H11O3Si3" +229.999051 18.0 "Theoretical m/z 229.999051, Mass diff -0.001 (0 ppm), Formula C13N3O2" +241.000189 27.0 "Theoretical m/z 241.000189, Mass diff 0 (0 ppm), Formula C9H5N4OSi2" +242.002193 39.0 "Theoretical m/z 242.002193, Mass diff 0.002 (0 ppm), Formula C10H4N3O3Si" +243.088201 87.0 "Theoretical m/z 243.088201, Mass diff 0.088 (0 ppm), Formula C12H11N4O2" +245.997516 13.0 "Theoretical m/z 245.997516, Mass diff -0.003 (0 ppm), Formula C8H8N3OSi3" +257.002267 15.0 "Theoretical m/z 257.002267, Mass diff 0.002 (0 ppm), Formula C10H9N2OSi3" +258.99952 607.0 "Theoretical m/z 258.99952, Mass diff -0.001 (0 ppm), Formula C10H7N2O3Si2" +266.002193 13.0 "Theoretical m/z 266.002193, Mass diff 0.002 (0 ppm), Formula C12H4N3O3Si" +269.002267 24.0 "Theoretical m/z 269.002267, Mass diff 0.002 (0 ppm), Formula C11H9N2OSi3" +272.997182 12.0 "Theoretical m/z 272.997182, Mass diff -0.003 (0 ppm), Formula C10H9N2O2Si3" +284.997182 16.0 "Theoretical m/z 284.997182, Mass diff -0.003 (0 ppm), Formula C11H9N2O2Si3" +289.000189 11.0 "Theoretical m/z 289.000189, Mass diff 0 (0 ppm), Formula C13H5N4OSi2" +304.002996 10.0 "Theoretical m/z 304.002996, Mass diff 0.002 (0 ppm), Formula C10H10N3O3Si3" +304.998245 18.0 "Theoretical m/z 304.998245, Mass diff -0.002 (0 ppm), Formula C9H9N4O3Si3" +306.992765 14.0 "Theoretical m/z 306.992765, Mass diff -0.008 (0 ppm), Formula C12H7N4OSi3" +315.007747 23.0 "Theoretical m/z 315.007747, Mass diff 0.007 (0 ppm), Formula C12H11N2O3Si3" +318.018646 20.0 "Theoretical m/z 318.018646, Mass diff 0.018 (0 ppm), Formula C11H12N3O3Si3" +330.018646 11.0 "Theoretical m/z 330.018646, Mass diff 0.018 (0 ppm), Formula C12H12N3O3Si3" +335.971696 10.0 "Theoretical m/z 335.971696, Mass diff -0.029 (0 ppm), Formula C13H6N3O3Si3" +348.065596 14.0 "Theoretical m/z 348.065596, Mass diff 0.065 (0 ppm), Formula C13H18N3O3Si3" +357.029545 15.0 "Theoretical m/z 357.029545, Mass diff 0.029 (0 ppm), Formula C13H13N4O3Si3" +358.143846 20.0 "Theoretical m/z 358.143846, Mass diff 0.143 (0 ppm), Formula C13H28N3O3Si3" +359.045195 92.0 "Theoretical m/z 359.045195, Mass diff 0.045 (0 ppm), Formula C13H15N4O3Si3" +363.076495 10.0 "Theoretical m/z 363.076495, Mass diff 0.076 (0 ppm), Formula C13H19N4O3Si3" +374.16257 67.0 "Theoretical m/z 374.16257, Mass diff 0.162 (0 ppm), Formula C13H30N4O3Si3" + +NAME: M000547_A209007-101-xxx_NA_2089,82_TRUE_VAR5_ALK_Levodopa (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2089.82 +PRECURSORMZ: 485.921451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H43NO4Si4 +INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N +INCHI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 +SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 24 +72.044391 30.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 11.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 21.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.0151 18.0 "Theoretical m/z 86.0151, Mass diff 0.015 (175.59 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-6H]+, Rule of HR False" +91.017839 10.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +100.052429 296.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 23.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.033494 18.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +115.041651 16.0 "Theoretical m/z 115.041651, Mass diff 0.042 (362.18 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-6H]+, Rule of HR False" +117.033492 18.0 "Theoretical m/z 117.033492, Mass diff 0.033 (286.26 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-5H]+, Rule of HR True" +119.049142 16.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +130.029289 37.0 "Theoretical m/z 130.029289, Mass diff 0.029 (0 ppm), Formula C8H4NO" +132.021129 36.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.052212 45.0 "Theoretical m/z 133.052212, Mass diff 0.052 (392.57 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-4H]+, Rule of HR False" +163.038965 17.0 "Theoretical m/z 163.038965, Mass diff 0.039 (239.05 ppm), SMILES O=CCCC=1C=CC(O)=C(O)C=1, Annotation [C9H10O3-3H]+, Rule of HR True" +179.0577 181.0 "Theoretical m/z 179.0577, Mass diff 0.058 (322.34 ppm), SMILES O=CC(N)CC=1C=CC(O)=C(O)C=1, Annotation [C9H11NO3-2H]+, Rule of HR False" +191.034434 15.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.081384 14.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +267.065734 144.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +280.073559 37.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +368.001933 61.0 "Theoretical m/z 368.001933, Mass diff 0.001 (0 ppm), Formula C19H10NO2Si3" +380.001933 14.0 "Theoretical m/z 380.001933, Mass diff 0.001 (0 ppm), Formula C20H10NO2Si3" +441.984339 10.0 "Theoretical m/z 441.984339, Mass diff -0.016 (0 ppm), Formula C20H12NO4Si4" + +NAME: M001046_A209016-101-xxx_NA_2092,03_TRUE_VAR5_ALK_Tyrosine, N-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2092.03 +PRECURSORMZ: 439.776451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H37NO4Si3 +INCHIKEY: CAHKINHBCWCHCF-JTQLQIEISA-N +INCHI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 53 +70.028741 21.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 52.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 32.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 57.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.065674 51.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.015827 15.0 "Theoretical m/z 85.015827, Mass diff 0.016 (186.2 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-4H]+, Rule of HR False" +87.031477 15.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-2H]+, Rule of HR False" +89.038575 35.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.054226 65.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +100.002923 200.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.026398 36.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +105.069873 29.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.049144 11.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +114.018571 21.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +115.026396 37.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 63.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.049142 141.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +129.042044 11.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 44.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +131.057694 51.0 "Theoretical m/z 131.057694, Mass diff 0.058 (440.41 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3]+, Rule of HR False" +133.052212 89.0 "Theoretical m/z 133.052212, Mass diff 0.052 (392.57 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-4H]+, Rule of HR False" +135.067862 37.0 "Theoretical m/z 135.067862, Mass diff 0.068 (502.68 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" +142.026609 24.0 "Theoretical m/z 142.026609, Mass diff 0.026 (0 ppm), Formula C6H6O4" +144.044387 12.0 "Theoretical m/z 144.044387, Mass diff 0.044 (308.24 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-5H]+, Rule of HR True" +145.052212 13.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-4H]+, Rule of HR False" +150.067536 15.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES O=CCCC1=CC=C(O)C=C1, Annotation [C9H10O2]+, Rule of HR False" +151.075361 22.0 "Theoretical m/z 151.075361, Mass diff 0.075 (499.08 ppm), SMILES O=CCCC1=CC=C(O)C=C1, Annotation [C9H10O2+H]+, Rule of HR True" +159.067867 10.0 "Theoretical m/z 159.067867, Mass diff 0.068 (426.84 ppm), SMILES O=C(NCCC1=CC=CC=C1)C, Annotation [C10H13NO-4H]+, Rule of HR False" +160.075693 22.0 "Theoretical m/z 160.075693, Mass diff 0.076 (473.08 ppm), SMILES O=C(NCCC1=CC=CC=C1)C, Annotation [C10H13NO-3H]+, Rule of HR True" +161.047131 24.0 "Theoretical m/z 161.047131, Mass diff 0.047 (292.74 ppm), SMILES O=CC(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO2-4H]+, Rule of HR False" +163.062781 46.0 "Theoretical m/z 163.062781, Mass diff 0.063 (385.16 ppm), SMILES O=CC(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO2-2H]+, Rule of HR False" +175.062781 22.0 "Theoretical m/z 175.062781, Mass diff 0.063 (358.75 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +177.078436 52.0 "Theoretical m/z 177.078436, Mass diff 0.078 (443.14 ppm), SMILES O=C(NCCC1=CC=C(O)C=C1)C, Annotation [C10H13NO2-2H]+, Rule of HR False" +179.0577 496.0 "Theoretical m/z 179.0577, Mass diff 0.058 (322.34 ppm), SMILES O=C(O)C(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO3-2H]+, Rule of HR False" +190.049875 14.0 "Theoretical m/z 190.049875, Mass diff 0.05 (262.5 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-3H]+, Rule of HR True" +191.0577 35.0 "Theoretical m/z 191.0577, Mass diff 0.058 (302.09 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-2H]+, Rule of HR False" +192.065525 36.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-H]+, Rule of HR True" +204.042259 12.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.052603 18.0 "Theoretical m/z 207.052603, Mass diff 0.053 (254.12 ppm), SMILES O=CNC(C(=O)O)CC1=CC=C(O)C=C1, Annotation [C10H11NO4-2H]+, Rule of HR False" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.081384 17.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +232.073559 38.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +249.172879 16.0 "Theoretical m/z 249.172879, Mass diff 0.172 (0 ppm), Formula C15H23NO2" +260.104859 728.0 "Theoretical m/z 260.104859, Mass diff 0.104 (0 ppm), Formula C15H16O4" +263.16472 11.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +280.073559 10.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +281.081384 27.0 "Theoretical m/z 281.081384, Mass diff 0.081 (0 ppm), Formula C17H13O4" +293.005881 51.0 "Theoretical m/z 293.005881, Mass diff 0.005 (0 ppm), Formula C19H5O2Si" +308.001933 115.0 "Theoretical m/z 308.001933, Mass diff 0.001 (0 ppm), Formula C14H10NO2Si3" +321.999186 15.0 "Theoretical m/z 321.999186, Mass diff -0.001 (0 ppm), Formula C15H8NO4Si2" +355.006684 12.0 "Theoretical m/z 355.006684, Mass diff 0.006 (0 ppm), Formula C19H11O2Si3" +395.996848 14.0 "Theoretical m/z 395.996848, Mass diff -0.004 (0 ppm), Formula C20H10NO3Si3" +424.085663 19.0 "Theoretical m/z 424.085663, Mass diff 0.085 (0 ppm), Formula C20H22NO4Si3" + +NAME: M000009_A210001-101-xxx_NA_2097,85_TRUE_VAR5_ALK_Ferulic acid, trans- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2097.85 +PRECURSORMZ: 338.551451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H26O4Si2 +INCHIKEY: KSEBMYQBYZTDHS-UHFFFAOYSA-N +INCHI: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) +SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 93 +70.004935 51.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 136.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +76.030753 201.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 280.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 110.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +81.03404 33.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.013304 94.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 108.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 39.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +87.994364 183.0 "Theoretical m/z 87.994364, Mass diff 0.006 (64.05 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-6H]+, Rule of HR False" +89.002189 544.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +92.025664 39.0 "Theoretical m/z 92.025664, Mass diff 0.026 (278.95 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" +95.049139 32.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O+H]+, Rule of HR True" +97.028954 25.0 "Theoretical m/z 97.028954, Mass diff 0.028 (0 ppm), Formula C5H5O2" +99.022925 48.0 "Theoretical m/z 99.022925, Mass diff 0.023 (231.57 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-5H]+, Rule of HR True" +101.038575 64.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +102.046401 165.0 "Theoretical m/z 102.046401, Mass diff 0.046 (454.91 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" +105.069876 81.0 "Theoretical m/z 105.069876, Mass diff 0.07 (665.48 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" +107.049144 43.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 40.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.044058 23.0 "Theoretical m/z 111.044058, Mass diff 0.044 (396.92 ppm), SMILES OC=1C=CC=CC=1(O), Annotation [C6H6O2+H]+, Rule of HR True" +113.060255 29.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.017844 214.0 "Theoretical m/z 115.017844, Mass diff 0.018 (155.17 ppm), SMILES OC1=CC=CC(C=C)=C1, Annotation [C8H8O-5H]+, Rule of HR True" +117.033494 301.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-3H]+, Rule of HR True" +120.056969 28.0 "Theoretical m/z 120.056969, Mass diff 0.057 (474.75 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O]+, Rule of HR False" +121.064794 30.0 "Theoretical m/z 121.064794, Mass diff 0.065 (535.49 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O+H]+, Rule of HR True" +124.051881 17.0 "Theoretical m/z 124.051881, Mass diff 0.052 (418.39 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2]+, Rule of HR False" +125.059706 43.0 "Theoretical m/z 125.059706, Mass diff 0.06 (477.65 ppm), SMILES OC=1C=CC=CC=1(OC), Annotation [C7H8O2+H]+, Rule of HR True" +127.017837 29.0 "Theoretical m/z 127.017837, Mass diff 0.018 (140.45 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-5H]+, Rule of HR True" +128.025662 34.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 60.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +131.049142 90.0 "Theoretical m/z 131.049142, Mass diff 0.049 (375.13 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-3H]+, Rule of HR True" +133.064792 110.0 "Theoretical m/z 133.064792, Mass diff 0.065 (487.16 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O-H]+, Rule of HR True" +135.080442 154.0 "Theoretical m/z 135.080442, Mass diff 0.08 (595.87 ppm), SMILES O(C1=CC=CC(C=C)=C1)C, Annotation [C9H10O+H]+, Rule of HR True" +137.059711 70.0 "Theoretical m/z 137.059711, Mass diff 0.06 (435.85 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" +139.075361 200.0 "Theoretical m/z 139.075361, Mass diff 0.075 (542.17 ppm), SMILES OC=1C=CC(=CC=1(OC))C, Annotation [C8H10O2+H]+, Rule of HR True" +142.00493 24.0 "Theoretical m/z 142.00493, Mass diff 0.005 (34.72 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-6H]+, Rule of HR False" +143.012755 47.0 "Theoretical m/z 143.012755, Mass diff 0.013 (89.2 ppm), SMILES O=CC=CC=1C=CC=C(O)C=1, Annotation [C9H8O2-5H]+, Rule of HR True" +145.028406 295.0 "Theoretical m/z 145.028406, Mass diff 0.028 (195.9 ppm), SMILES O=CC=CC1=CC=C(O)C=C1, Annotation [C9H8O2-3H]+, Rule of HR True" +150.067536 27.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2]+, Rule of HR False" +151.075361 28.0 "Theoretical m/z 151.075361, Mass diff 0.075 (499.08 ppm), SMILES OC=1C=CC(C=C)=CC=1(OC), Annotation [C9H10O2+H]+, Rule of HR True" +154.026609 157.0 "Theoretical m/z 154.026609, Mass diff 0.026 (0 ppm), Formula C7H6O4" +158.036236 19.0 "Theoretical m/z 158.036236, Mass diff 0.036 (229.34 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-4H]+, Rule of HR False" +159.044061 54.0 "Theoretical m/z 159.044061, Mass diff 0.044 (277.11 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-3H]+, Rule of HR True" +160.051886 251.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CC=CC=1C=CC=C(OC)C=1, Annotation [C10H10O2-2H]+, Rule of HR False" +163.038974 90.0 "Theoretical m/z 163.038974, Mass diff 0.039 (239.11 ppm), SMILES O=C(O)C=CC1=CC=C(O)C=C1, Annotation [C9H8O3-H]+, Rule of HR True" +165.054624 37.0 "Theoretical m/z 165.054624, Mass diff 0.055 (331.06 ppm), SMILES O=C(O)C=CC1=CC=C(O)C=C1, Annotation [C9H8O3+H]+, Rule of HR True" +168.042259 14.0 "Theoretical m/z 168.042259, Mass diff 0.042 (0 ppm), Formula C8H8O4" +171.08099 15.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +173.060255 55.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 342.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +178.06244 25.0 "Theoretical m/z 178.06244, Mass diff 0.062 (350.78 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3]+, Rule of HR False" +179.070265 273.0 "Theoretical m/z 179.070265, Mass diff 0.07 (392.54 ppm), SMILES O=CC=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O3+H]+, Rule of HR True" +183.08099 13.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +185.117769 13.0 "Theoretical m/z 185.117769, Mass diff 0.117 (0 ppm), Formula C10H17O3" +187.075905 30.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.156501 36.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +189.018784 96.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +190.062994 219.0 "Theoretical m/z 190.062994, Mass diff 0.062 (0 ppm), Formula C11H10O3" +191.034434 338.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +194.057359 16.0 "Theoretical m/z 194.057359, Mass diff 0.057 (295.66 ppm), SMILES O=C(O)C=CC=1C=CC(O)=C(OC)C=1, Annotation [C10H10O4]+, Rule of HR False" +196.052429 16.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +201.055169 16.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +203.034434 218.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +209.060255 104.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +215.984744 19.0 "Theoretical m/z 215.984744, Mass diff -0.016 (0 ppm), Formula C14O3" +217.050084 40.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +218.203451 210.0 "Theoretical m/z 218.203451, Mass diff 0.203 (0 ppm), Formula C16H26" +218.993372 467.0 "Theoretical m/z 218.993372, Mass diff -0.007 (0 ppm), Formula C9H7O3Si2" +222.125594 52.0 "Theoretical m/z 222.125594, Mass diff 0.125 (0 ppm), Formula C13H18O3" +231.065734 18.0 "Theoretical m/z 231.065734, Mass diff 0.065 (0 ppm), Formula C13H11O4" +232.073559 30.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +233.005881 92.0 "Theoretical m/z 233.005881, Mass diff 0.005 (0 ppm), Formula C14H5O2Si" +236.08373 25.0 "Theoretical m/z 236.08373, Mass diff 0.083 (0 ppm), Formula C16H12O2" +245.081384 18.0 "Theoretical m/z 245.081384, Mass diff 0.081 (0 ppm), Formula C14H13O4" +247.169805 27.0 "Theoretical m/z 247.169805, Mass diff 0.169 (0 ppm), Formula C16H23O2" +249.000796 844.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +251.966756 19.0 "Theoretical m/z 251.966756, Mass diff -0.034 (0 ppm), Formula C16O2Si" +253.050084 20.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +263.16472 40.0 "Theoretical m/z 263.16472, Mass diff 0.164 (0 ppm), Formula C16H23O3" +263.948768 61.0 "Theoretical m/z 263.948768, Mass diff -0.052 (0 ppm), Formula C16OSi2" +267.065734 11.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +271.956585 13.0 "Theoretical m/z 271.956585, Mass diff -0.044 (0 ppm), Formula C15O4Si" +278.993372 210.0 "Theoretical m/z 278.993372, Mass diff -0.007 (0 ppm), Formula C14H7O3Si2" +293.009022 592.0 "Theoretical m/z 293.009022, Mass diff 0.008 (0 ppm), Formula C15H9O3Si2" +295.938597 24.0 "Theoretical m/z 295.938597, Mass diff -0.062 (0 ppm), Formula C16O3Si2" +299.933512 18.0 "Theoretical m/z 299.933512, Mass diff -0.067 (0 ppm), Formula C15O4Si2" +305.009022 11.0 "Theoretical m/z 305.009022, Mass diff 0.008 (0 ppm), Formula C16H9O3Si2" +306.988287 36.0 "Theoretical m/z 306.988287, Mass diff -0.012 (0 ppm), Formula C15H7O4Si2" +311.019587 32.0 "Theoretical m/z 311.019587, Mass diff 0.019 (0 ppm), Formula C15H11O4Si2" +323.019587 751.0 "Theoretical m/z 323.019587, Mass diff 0.019 (0 ppm), Formula C16H11O4Si2" +337.129137 42.0 "Theoretical m/z 337.129137, Mass diff 0.129 (0 ppm), Formula C16H25O4Si2" +338.136962 1000.0 "Theoretical m/z 338.136962, Mass diff 0.136 (0 ppm), Formula C16H26O4Si2" + +NAME: M000804_A211002-101-xxx_NA_2109,79_TRUE_VAR5_ALK_Normetadrenaline (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2109.79 +PRECURSORMZ: 471.938451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H45NO3Si4 +INCHIKEY: YNYAYWLBAHXHLL-UHFFFAOYSA-N +INCHI: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 +SMILES: COC1=C(C=CC(=C1)C(CN)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 33 +71.999453 19.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +86.01565 367.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.002189 32.0 "Theoretical m/z 89.002189, Mass diff 0.002 (24.59 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-5H]+, Rule of HR True" +91.017839 14.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-3H]+, Rule of HR True" +100.052429 184.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.017844 17.0 "Theoretical m/z 103.017844, Mass diff 0.018 (173.25 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-5H]+, Rule of HR True" +105.033494 11.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES O(C=1C=CC=CC=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +115.041651 13.0 "Theoretical m/z 115.041651, Mass diff 0.042 (362.18 ppm), SMILES NCCC1=CC=CC=C1, Annotation [C8H11N-6H]+, Rule of HR False" +117.033492 36.0 "Theoretical m/z 117.033492, Mass diff 0.033 (286.26 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-5H]+, Rule of HR True" +119.049142 13.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +130.041323 45.0 "Theoretical m/z 130.041323, Mass diff 0.041 (317.87 ppm), SMILES O(C1=CC=CC(=C1)CC)C, Annotation [C9H12O-6H]+, Rule of HR False" +131.049148 45.0 "Theoretical m/z 131.049148, Mass diff 0.049 (375.17 ppm), SMILES O(C1=CC=CC(=C1)CC)C, Annotation [C9H12O-5H]+, Rule of HR True" +133.064798 65.0 "Theoretical m/z 133.064798, Mass diff 0.065 (487.2 ppm), SMILES O(C1=CC=CC(=C1)CC)C, Annotation [C9H12O-3H]+, Rule of HR True" +158.036779 10.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +163.039519 11.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +174.031694 1000.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +177.055169 21.0 "Theoretical m/z 177.055169, Mass diff 0.055 (0 ppm), Formula C10H9O3" +179.070819 13.0 "Theoretical m/z 179.070819, Mass diff 0.07 (0 ppm), Formula C10H11O3" +180.066068 16.0 "Theoretical m/z 180.066068, Mass diff 0.066 (0 ppm), Formula C9H10NO3" +192.102454 28.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +193.06534 34.0 "Theoretical m/z 193.06534, Mass diff 0.065 (0 ppm), Formula C14H9O" +205.06534 10.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +207.08099 16.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +209.060255 64.0 "Theoretical m/z 209.060255, Mass diff 0.06 (0 ppm), Formula C14H9O2" +218.118104 10.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +223.039519 27.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +237.055169 10.0 "Theoretical m/z 237.055169, Mass diff 0.055 (0 ppm), Formula C15H9O3" +251.107205 10.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +267.17489 19.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +281.005881 13.0 "Theoretical m/z 281.005881, Mass diff 0.005 (0 ppm), Formula C18H5O2Si" +294.00113 13.0 "Theoretical m/z 294.00113, Mass diff 0.001 (0 ppm), Formula C18H4NO2Si" +297.000796 147.0 "Theoretical m/z 297.000796, Mass diff 0 (0 ppm), Formula C18H5O3Si" +456.130275 35.0 "Theoretical m/z 456.130275, Mass diff 0.13 (0 ppm), Formula C21H30NO3Si4" + +NAME: M000699_A211006-101-xxx_NA_2094,62_TRUE_VAR5_ALK_Uric acid (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2094.62 +PRECURSORMZ: 456.843451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H36N4O3Si4 +INCHIKEY: LEHOTFFKMJEONL-UHFFFAOYSA-N +INCHI: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) +SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 31 +69.992357 95.0 "Theoretical m/z 69.992357, Mass diff 0.008 (109.19 ppm), SMILES O=CNC=O, Annotation [C2H3NO2-3H]+, Rule of HR True" +83.995426 105.0 "Theoretical m/z 83.995426, Mass diff 0.005 (54.45 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2-4H]+, Rule of HR False" +86.011076 69.0 "Theoretical m/z 86.011076, Mass diff 0.011 (128.8 ppm), SMILES O=CNC(=O)N, Annotation [C2H4N2O2-2H]+, Rule of HR False" +98.034885 41.0 "Theoretical m/z 98.034885, Mass diff 0.035 (355.97 ppm), SMILES O=C1NC=C(N)N1, Annotation [C3H5N3O-H]+, Rule of HR True" +100.050535 383.0 "Theoretical m/z 100.050535, Mass diff 0.051 (505.35 ppm), SMILES O=C1NC=C(N)N1, Annotation [C3H5N3O+H]+, Rule of HR True" +103.01839 236.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +115.050207 46.0 "Theoretical m/z 115.050207, Mass diff 0.05 (436.58 ppm), SMILES O=CNC(=C)C(=O)N, Annotation [C4H6N2O2+H]+, Rule of HR True" +117.077085 131.0 "Theoretical m/z 117.077085, Mass diff 0.077 (658.85 ppm), SMILES O=C(N)C(N)=C(N)N, Annotation [C3H8N4O+H]+, Rule of HR True" +129.053284 86.0 "Theoretical m/z 129.053284, Mass diff 0.053 (413.06 ppm), SMILES O=CNC(=CN)C(=O)N, Annotation [C4H7N3O2]+, Rule of HR False" +131.04969 240.0 "Theoretical m/z 131.04969, Mass diff 0.049 (0 ppm), Formula C9H7O" +133.028954 150.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +141.040699 74.0 "Theoretical m/z 141.040699, Mass diff 0.041 (288.64 ppm), SMILES O=C1NC(=O)C(N)=C(N)N1, Annotation [C4H6N4O2-H]+, Rule of HR True" +157.076573 118.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +171.051268 94.0 "Theoretical m/z 171.051268, Mass diff 0.051 (299.81 ppm), SMILES O=C1CNC(=O)NCNC(=O)N1, Annotation [C5H6N4O3+H]+, Rule of HR True" +172.076239 147.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.031694 70.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +189.078979 34.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +199.075905 62.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +204.066068 28.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +205.06534 60.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +217.086469 38.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +229.134088 85.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +258.999929 20.0 "Theoretical m/z 258.999929, Mass diff -0.001 (0 ppm), Formula C9H11N2Si4" +326.002193 51.0 "Theoretical m/z 326.002193, Mass diff 0.002 (0 ppm), Formula C17H4N3O3Si" +351.000992 32.0 "Theoretical m/z 351.000992, Mass diff 0 (0 ppm), Formula C13H11N4OSi4" +352.998245 93.0 "Theoretical m/z 352.998245, Mass diff -0.002 (0 ppm), Formula C13H9N4O3Si3" +366.995907 254.0 "Theoretical m/z 366.995907, Mass diff -0.005 (0 ppm), Formula C13H11N4O2Si4" +381.995572 374.0 "Theoretical m/z 381.995572, Mass diff -0.005 (0 ppm), Formula C14H12N3O3Si4" +441.069072 1000.0 "Theoretical m/z 441.069072, Mass diff 0.069 (0 ppm), Formula C17H21N4O3Si4" +455.178622 79.0 "Theoretical m/z 455.178622, Mass diff 0.178 (0 ppm), Formula C17H35N4O3Si4" +456.186447 819.0 "Theoretical m/z 456.186447, Mass diff 0.186 (0 ppm), Formula C17H36N4O3Si4" + +NAME: M001040_A211019-101-xxx_NA_2116,25_TRUE_VAR5_ALK_Indole-3-acetamide (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2116.25 +PRECURSORMZ: 318.568451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H26N2OSi2 +INCHIKEY: ZOAMBXDOGPRZLP-UHFFFAOYSA-N +INCHI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) +SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.029289 37.0 "Theoretical m/z 70.029289, Mass diff 0.029 (0 ppm), Formula C3H4NO" +72.044939 76.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.0313 51.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 62.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 72.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +91.01839 22.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +100.076239 54.0 "Theoretical m/z 100.076239, Mass diff 0.076 (0 ppm), Formula C5H10NO" +102.04695 61.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +105.03404 19.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +115.041647 22.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +116.049472 29.0 "Theoretical m/z 116.049472, Mass diff 0.049 (426.49 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-H]+, Rule of HR True" +119.04969 16.0 "Theoretical m/z 119.04969, Mass diff 0.049 (0 ppm), Formula C8H7O" +128.050024 37.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 116.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 211.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +133.052764 12.0 "Theoretical m/z 133.052764, Mass diff 0.052 (0 ppm), Formula C8H7NO" +143.037114 19.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +144.044939 20.0 "Theoretical m/z 144.044939, Mass diff 0.044 (0 ppm), Formula C9H6NO" +145.040188 71.0 "Theoretical m/z 145.040188, Mass diff 0.04 (0 ppm), Formula C8H5N2O" +155.073499 21.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.068748 36.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +160.075697 27.0 "Theoretical m/z 160.075697, Mass diff 0.076 (473.11 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO+H]+, Rule of HR True" +169.076573 11.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +170.060589 36.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 29.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +184.076239 15.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.091889 58.0 "Theoretical m/z 186.091889, Mass diff 0.091 (0 ppm), Formula C12H12NO" +188.094963 120.0 "Theoretical m/z 188.094963, Mass diff 0.094 (0 ppm), Formula C11H12N2O" +199.998792 51.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.011301 1000.0 "Theoretical m/z 202.011301, Mass diff 0.011 (0 ppm), Formula C13H4NSi" +205.06534 38.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +213.102788 25.0 "Theoretical m/z 213.102788, Mass diff 0.102 (0 ppm), Formula C13H13N2O" +227.990565 35.0 "Theoretical m/z 227.990565, Mass diff -0.01 (0 ppm), Formula C14H2NOSi" +303.040991 33.0 "Theoretical m/z 303.040991, Mass diff 0.04 (0 ppm), Formula C16H11N2OSi2" +318.158367 89.0 "Theoretical m/z 318.158367, Mass diff 0.158 (0 ppm), Formula C16H26N2OSi2" + +NAME: M000549_A213005-101-xxx_NA_2131,7_TRUE_VAR5_ALK_Octadecanoic acid methyl ester (FAME MIX) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2131.7 +PRECURSORMZ: 298.510451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H38O2 +INCHIKEY: HPEUJPJOZXNMSJ-UHFFFAOYSA-N +INCHI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 +SMILES: CCCCCCCCCCCCCCCCCC(=O)OC +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +70.077704 41.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 109.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +76.0313 17.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 18.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 44.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 136.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +87.044056 1000.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES O=C(OC)CC, Annotation [C4H8O2-H]+, Rule of HR True" +93.03404 13.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 33.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 102.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +101.059703 100.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(OC)CCC, Annotation [C5H10O2-H]+, Rule of HR True" +109.028954 16.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.11683 35.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.075359 31.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(OC)CCCC, Annotation [C6H12O2-H]+, Rule of HR True" +121.028954 11.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +125.13247 17.0 "Theoretical m/z 125.13247, Mass diff 0.132 (1059.76 ppm), SMILES CCCCCCCCC, Annotation [C9H20-3H]+, Rule of HR True" +129.091007 87.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(OC)CCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +143.106662 234.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(OC)CCCCCC, Annotation [C8H16O2-H]+, Rule of HR True" +157.122303 40.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES O=C(OC)CCCCCCC, Annotation [C9H18O2-H]+, Rule of HR True" +171.137958 20.0 "Theoretical m/z 171.137958, Mass diff 0.138 (806.77 ppm), SMILES O=C(OC)CCCCCCCC, Annotation [C10H20O2-H]+, Rule of HR True" +185.153614 43.0 "Theoretical m/z 185.153614, Mass diff 0.154 (830.34 ppm), SMILES O=C(OC)CCCCCCCCC, Annotation [C11H22O2-H]+, Rule of HR True" +199.169254 98.0 "Theoretical m/z 199.169254, Mass diff 0.169 (850.52 ppm), SMILES O=C(OC)CCCCCCCCCC, Annotation [C12H24O2-H]+, Rule of HR True" +213.184909 37.0 "Theoretical m/z 213.184909, Mass diff 0.185 (868.12 ppm), SMILES O=C(OC)CCCCCCCCCCC, Annotation [C13H26O2-H]+, Rule of HR True" +227.273329 13.0 "Theoretical m/z 227.273329, Mass diff 0.273 (1204.09 ppm), SMILES CCCCCCCCCCCCCCCC, Annotation [C16H34+H]+, Rule of HR True" +241.288984 26.0 "Theoretical m/z 241.288984, Mass diff 0.289 (1199.1 ppm), SMILES CCCCCCCCCCCCCCCCC, Annotation [C17H36+H]+, Rule of HR True" +255.231861 99.0 "Theoretical m/z 255.231861, Mass diff 0.232 (909.26 ppm), SMILES O=C(OC)CCCCCCCCCCCCCC, Annotation [C16H32O2-H]+, Rule of HR True" +267.268238 31.0 "Theoretical m/z 267.268238, Mass diff 0.268 (1004.64 ppm), SMILES O=CCCCCCCCCCCCCCCCCC, Annotation [C18H36O-H]+, Rule of HR True" +269.283888 17.0 "Theoretical m/z 269.283888, Mass diff 0.284 (1055.34 ppm), SMILES O=CCCCCCCCCCCCCCCCCC, Annotation [C18H36O+H]+, Rule of HR True" +298.286622 71.0 "Theoretical m/z 298.286622, Mass diff 0.287 (961.82 ppm), SMILES O=C(OC)CCCCCCCCCCCCCCCCC, Annotation [C19H38O2]+, Rule of HR False" + +NAME: M001048_A213018-101-xxx_NA_2136,96_TRUE_VAR5_ALK_Kynurenine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2136.96 +PRECURSORMZ: 496.948451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H44N2O3Si4 +INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) +SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 75 +70.028741 74.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCCN, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 125.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCCN, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 107.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +83.012758 49.0 "Theoretical m/z 83.012758, Mass diff 0.013 (153.71 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-3H]+, Rule of HR True" +84.020583 62.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +85.028408 84.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-H]+, Rule of HR True" +89.047128 28.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +91.041647 37.0 "Theoretical m/z 91.041647, Mass diff 0.042 (457.66 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +93.057297 39.0 "Theoretical m/z 93.057297, Mass diff 0.057 (616.1 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +99.007669 20.0 "Theoretical m/z 99.007669, Mass diff 0.008 (77.46 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-3H]+, Rule of HR True" +100.039302 363.0 "Theoretical m/z 100.039302, Mass diff 0.039 (393.02 ppm), SMILES O=CCC(N)C=O, Annotation [C4H7NO2-H]+, Rule of HR True" +103.038969 119.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +107.049139 29.0 "Theoretical m/z 107.049139, Mass diff 0.049 (459.24 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O+H]+, Rule of HR True" +111.008219 12.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.060255 19.0 "Theoretical m/z 113.060255, Mass diff 0.06 (0 ppm), Formula C6H9O2" +115.026396 80.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3-2H]+, Rule of HR False" +117.042046 80.0 "Theoretical m/z 117.042046, Mass diff 0.042 (359.37 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3]+, Rule of HR False" +118.049871 225.0 "Theoretical m/z 118.049871, Mass diff 0.05 (422.64 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3+H]+, Rule of HR True" +125.023869 11.0 "Theoretical m/z 125.023869, Mass diff 0.023 (0 ppm), Formula C6H5O3" +128.025667 35.0 "Theoretical m/z 128.025667, Mass diff 0.026 (200.52 ppm), SMILES O=C(C=1C=CC=CC=1)CC, Annotation [C9H10O-6H]+, Rule of HR False" +130.041317 191.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=C(C=1C=CC=CC=1)CC, Annotation [C9H10O-4H]+, Rule of HR False" +133.052222 113.0 "Theoretical m/z 133.052222, Mass diff 0.052 (392.64 ppm), SMILES O=C(C1=CC=CC=C1(N))C, Annotation [C8H9NO-2H]+, Rule of HR False" +136.075697 15.0 "Theoretical m/z 136.075697, Mass diff 0.076 (556.59 ppm), SMILES O=C(C1=CC=CC=C1(N))C, Annotation [C8H9NO+H]+, Rule of HR True" +137.023869 16.0 "Theoretical m/z 137.023869, Mass diff 0.023 (0 ppm), Formula C7H5O3" +142.062994 38.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +145.052212 34.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO-4H]+, Rule of HR False" +146.060037 221.0 "Theoretical m/z 146.060037, Mass diff 0.06 (411.21 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO-3H]+, Rule of HR True" +150.091337 104.0 "Theoretical m/z 150.091337, Mass diff 0.091 (608.91 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO+H]+, Rule of HR True" +158.036236 16.0 "Theoretical m/z 158.036236, Mass diff 0.036 (229.34 ppm), SMILES O=CCCC(=O)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" +160.051886 99.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CCCC(=O)C=1C=CC=CC=1, Annotation [C10H10O2-2H]+, Rule of HR False" +162.078757 78.0 "Theoretical m/z 162.078757, Mass diff 0.079 (486.15 ppm), SMILES O=C(C1=CC=CC=C1(N))CCN, Annotation [C9H12N2O-2H]+, Rule of HR False" +166.062994 16.0 "Theoretical m/z 166.062994, Mass diff 0.062 (0 ppm), Formula C9H10O3" +170.060589 23.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 41.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.054956 169.0 "Theoretical m/z 174.054956, Mass diff 0.055 (315.84 ppm), SMILES O=CCCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO2-3H]+, Rule of HR True" +178.086256 13.0 "Theoretical m/z 178.086256, Mass diff 0.086 (484.58 ppm), SMILES O=CCCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO2+H]+, Rule of HR True" +179.070265 16.0 "Theoretical m/z 179.070265, Mass diff 0.07 (392.54 ppm), SMILES O=C(O)CCC(=O)C=1C=CC=CC=1, Annotation [C10H10O3+H]+, Rule of HR True" +184.076239 16.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +185.084064 25.0 "Theoretical m/z 185.084064, Mass diff 0.084 (0 ppm), Formula C12H11NO" +187.075905 10.0 "Theoretical m/z 187.075905, Mass diff 0.075 (0 ppm), Formula C12H11O2" +188.071154 39.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.073676 246.0 "Theoretical m/z 190.073676, Mass diff 0.074 (387.77 ppm), SMILES O=CC(N)CC(=O)C1=CC=CC=C1(N), Annotation [C10H12N2O2-2H]+, Rule of HR False" +192.065525 103.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=C(O)CCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO3-H]+, Rule of HR True" +195.044604 12.0 "Theoretical m/z 195.044604, Mass diff 0.044 (0 ppm), Formula C13H7O2" +200.001933 21.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +201.055169 74.0 "Theoretical m/z 201.055169, Mass diff 0.055 (0 ppm), Formula C12H9O3" +204.066068 28.0 "Theoretical m/z 204.066068, Mass diff 0.066 (0 ppm), Formula C11H10NO3" +208.084245 27.0 "Theoretical m/z 208.084245, Mass diff 0.084 (405.02 ppm), SMILES O=C(O)C(N)CC(=O)C1=CC=CC=C1(N), Annotation [C10H12N2O3]+, Rule of HR False" +213.055169 13.0 "Theoretical m/z 213.055169, Mass diff 0.055 (0 ppm), Formula C13H9O3" +214.062994 15.0 "Theoretical m/z 214.062994, Mass diff 0.062 (0 ppm), Formula C13H10O3" +215.070819 18.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 64.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +217.086469 147.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 1000.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 21.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +231.211276 11.0 "Theoretical m/z 231.211276, Mass diff 0.211 (0 ppm), Formula C17H27" +232.133754 35.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +245.129003 15.0 "Theoretical m/z 245.129003, Mass diff 0.128 (0 ppm), Formula C14H17N2O2" +248.08373 13.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +265.134088 11.0 "Theoretical m/z 265.134088, Mass diff 0.134 (0 ppm), Formula C17H17N2O" +276.999261 19.0 "Theoretical m/z 276.999261, Mass diff -0.001 (0 ppm), Formula C10H13O2Si4" +280.003468 41.0 "Theoretical m/z 280.003468, Mass diff 0.003 (0 ppm), Formula C18H2NO3" +287.001599 10.0 "Theoretical m/z 287.001599, Mass diff 0.001 (0 ppm), Formula C12H11O3Si3" +287.996848 13.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +288.999261 90.0 "Theoretical m/z 288.999261, Mass diff -0.001 (0 ppm), Formula C11H13O2Si4" +290.006215 623.0 "Theoretical m/z 290.006215, Mass diff 0.006 (0 ppm), Formula C19H4NOSi" +292.999126 26.0 "Theoretical m/z 292.999126, Mass diff -0.001 (0 ppm), Formula C17H5N2Si2" +300.999261 19.0 "Theoretical m/z 300.999261, Mass diff -0.001 (0 ppm), Formula C12H13O2Si4" +304.999126 14.0 "Theoretical m/z 304.999126, Mass diff -0.001 (0 ppm), Formula C18H5N2Si2" +307.144653 15.0 "Theoretical m/z 307.144653, Mass diff 0.144 (0 ppm), Formula C19H19N2O2" +317.21167 11.0 "Theoretical m/z 317.21167, Mass diff 0.211 (0 ppm), Formula C20H29O3" +377.002267 18.0 "Theoretical m/z 377.002267, Mass diff 0.002 (0 ppm), Formula C20H9N2OSi3" +378.004271 37.0 "Theoretical m/z 378.004271, Mass diff 0.004 (0 ppm), Formula C21H8NO3Si2" +378.999929 713.0 "Theoretical m/z 378.999929, Mass diff -0.001 (0 ppm), Formula C19H11N2Si4" +392.001933 14.0 "Theoretical m/z 392.001933, Mass diff 0.001 (0 ppm), Formula C21H10NO2Si3" + +NAME: M001046_A213019-101-xxx_NA_2131,48_TRUE_VAR5_ALK_Tyrosine, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2131.48 +PRECURSORMZ: 367.593451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H29NO4Si2 +INCHIKEY: CAHKINHBCWCHCF-JTQLQIEISA-N +INCHI: InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 40 +72.008005 19.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 42.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 62.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.065674 25.0 "Theoretical m/z 82.065674, Mass diff 0.065 (0 ppm), Formula C5H8N" +85.015827 12.0 "Theoretical m/z 85.015827, Mass diff 0.016 (186.2 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-4H]+, Rule of HR False" +86.023652 14.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +89.038575 48.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.054226 88.0 "Theoretical m/z 91.054226, Mass diff 0.054 (595.89 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +102.018573 16.0 "Theoretical m/z 102.018573, Mass diff 0.019 (182.09 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-H]+, Rule of HR True" +103.026398 26.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +105.069873 28.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.049144 18.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +115.026396 19.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 81.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.049142 44.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +130.049869 40.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.052212 29.0 "Theoretical m/z 133.052212, Mass diff 0.052 (392.57 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-4H]+, Rule of HR False" +135.067862 34.0 "Theoretical m/z 135.067862, Mass diff 0.068 (502.68 ppm), SMILES OC1=CC=C(C=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" +145.052212 21.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=CC(N)CC1=CC=CC=C1, Annotation [C9H11NO-4H]+, Rule of HR False" +146.036236 40.0 "Theoretical m/z 146.036236, Mass diff 0.036 (248.19 ppm), SMILES O=CCCC1=CC=C(O)C=C1, Annotation [C9H10O2-4H]+, Rule of HR False" +150.067536 11.0 "Theoretical m/z 150.067536, Mass diff 0.068 (450.24 ppm), SMILES O=CCCC1=CC=C(O)C=C1, Annotation [C9H10O2]+, Rule of HR False" +151.075361 20.0 "Theoretical m/z 151.075361, Mass diff 0.075 (499.08 ppm), SMILES O=CCCC1=CC=C(O)C=C1, Annotation [C9H10O2+H]+, Rule of HR True" +160.075693 10.0 "Theoretical m/z 160.075693, Mass diff 0.076 (473.08 ppm), SMILES O=C(NCCC1=CC=CC=C1)C, Annotation [C10H13NO-3H]+, Rule of HR True" +161.047131 16.0 "Theoretical m/z 161.047131, Mass diff 0.047 (292.74 ppm), SMILES O=CC(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO2-4H]+, Rule of HR False" +163.062781 41.0 "Theoretical m/z 163.062781, Mass diff 0.063 (385.16 ppm), SMILES O=CC(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO2-2H]+, Rule of HR False" +173.047131 13.0 "Theoretical m/z 173.047131, Mass diff 0.047 (272.43 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-4H]+, Rule of HR False" +175.062781 15.0 "Theoretical m/z 175.062781, Mass diff 0.063 (358.75 ppm), SMILES O=CNC(C=O)CC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +177.078436 30.0 "Theoretical m/z 177.078436, Mass diff 0.078 (443.14 ppm), SMILES O=C(NCCC1=CC=C(O)C=C1)C, Annotation [C10H13NO2-2H]+, Rule of HR False" +179.0577 1000.0 "Theoretical m/z 179.0577, Mass diff 0.058 (322.34 ppm), SMILES O=C(O)C(N)CC1=CC=C(O)C=C1, Annotation [C9H11NO3-2H]+, Rule of HR False" +190.049875 12.0 "Theoretical m/z 190.049875, Mass diff 0.05 (262.5 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-3H]+, Rule of HR True" +191.0577 13.0 "Theoretical m/z 191.0577, Mass diff 0.058 (302.09 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-2H]+, Rule of HR False" +192.065525 31.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=CNC(C=O)CC1=CC=C(O)C=C1, Annotation [C10H11NO3-H]+, Rule of HR True" +206.081165 12.0 "Theoretical m/z 206.081165, Mass diff 0.081 (394 ppm), SMILES O=CC(NC(=O)C)CC1=CC=C(O)C=C1, Annotation [C11H13NO3-H]+, Rule of HR True" +207.052603 17.0 "Theoretical m/z 207.052603, Mass diff 0.053 (254.12 ppm), SMILES O=CNC(C(=O)O)CC1=CC=C(O)C=C1, Annotation [C10H11NO4-2H]+, Rule of HR False" +208.060428 38.0 "Theoretical m/z 208.060428, Mass diff 0.06 (290.52 ppm), SMILES O=CNC(C(=O)O)CC1=CC=C(O)C=C1, Annotation [C10H11NO4-H]+, Rule of HR True" +219.089543 42.0 "Theoretical m/z 219.089543, Mass diff 0.089 (0 ppm), Formula C12H13NO3" +249.172879 56.0 "Theoretical m/z 249.172879, Mass diff 0.172 (0 ppm), Formula C15H23NO2" +293.009022 153.0 "Theoretical m/z 293.009022, Mass diff 0.008 (0 ppm), Formula C15H9O3Si2" +307.983536 253.0 "Theoretical m/z 307.983536, Mass diff -0.017 (0 ppm), Formula C14H6NO4Si2" +352.046136 33.0 "Theoretical m/z 352.046136, Mass diff 0.046 (0 ppm), Formula C17H14NO4Si2" + +NAME: M000649_A214001-101-xxx_NA_2135,55_TRUE_VAR5_ALK_Caffeic acid, trans- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2135.55 +PRECURSORMZ: 396.707451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H32O4Si3 +INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N +INCHI: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ +SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +70.004935 12.0 "Theoretical m/z 70.004935, Mass diff 0.005 (70.5 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-2H]+, Rule of HR False" +71.01276 21.0 "Theoretical m/z 71.01276, Mass diff 0.013 (179.72 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2-H]+, Rule of HR True" +72.020585 33.0 "Theoretical m/z 72.020585, Mass diff 0.021 (285.9 ppm), SMILES O=C(O)C=C, Annotation [C3H4O2]+, Rule of HR False" +76.030753 20.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 29.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054228 17.0 "Theoretical m/z 79.054228, Mass diff 0.054 (686.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.013304 23.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +85.007825 16.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +87.022925 63.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +89.038575 57.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +101.038575 11.0 "Theoretical m/z 101.038575, Mass diff 0.039 (381.94 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-3H]+, Rule of HR True" +102.046401 16.0 "Theoretical m/z 102.046401, Mass diff 0.046 (454.91 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.054226 36.0 "Theoretical m/z 103.054226, Mass diff 0.054 (526.46 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True" +105.069876 19.0 "Theoretical m/z 105.069876, Mass diff 0.07 (665.48 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" +115.039519 52.0 "Theoretical m/z 115.039519, Mass diff 0.039 (0 ppm), Formula C5H7O3" +117.033494 67.0 "Theoretical m/z 117.033494, Mass diff 0.033 (286.28 ppm), SMILES OC1=CC=C(C=C)C=C1, Annotation [C8H8O-3H]+, Rule of HR True" +128.025662 11.0 "Theoretical m/z 128.025662, Mass diff 0.026 (200.48 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-4H]+, Rule of HR False" +129.033487 31.0 "Theoretical m/z 129.033487, Mass diff 0.033 (259.59 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-3H]+, Rule of HR True" +131.049137 41.0 "Theoretical m/z 131.049137, Mass diff 0.049 (375.09 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O-H]+, Rule of HR True" +133.064787 56.0 "Theoretical m/z 133.064787, Mass diff 0.065 (487.12 ppm), SMILES O=CC=CC1=CC=CC=C1, Annotation [C9H8O+H]+, Rule of HR True" +135.044056 44.0 "Theoretical m/z 135.044056, Mass diff 0.044 (326.34 ppm), SMILES OC=1C=CC(C=C)=CC=1(O), Annotation [C8H8O2-H]+, Rule of HR True" +137.059706 17.0 "Theoretical m/z 137.059706, Mass diff 0.06 (435.81 ppm), SMILES OC=1C=CC(C=C)=CC=1(O), Annotation [C8H8O2+H]+, Rule of HR True" +143.070819 18.0 "Theoretical m/z 143.070819, Mass diff 0.07 (0 ppm), Formula C7H11O3" +145.028406 16.0 "Theoretical m/z 145.028406, Mass diff 0.028 (195.9 ppm), SMILES O=CC=CC1=CC=C(O)C=C1, Annotation [C9H8O2-3H]+, Rule of HR True" +157.050084 11.0 "Theoretical m/z 157.050084, Mass diff 0.05 (0 ppm), Formula C7H9O4" +160.052429 27.0 "Theoretical m/z 160.052429, Mass diff 0.052 (0 ppm), Formula C10H8O2" +163.038974 35.0 "Theoretical m/z 163.038974, Mass diff 0.039 (239.11 ppm), SMILES O=CC=CC=1C=CC(O)=C(O)C=1, Annotation [C9H8O3-H]+, Rule of HR True" +173.060255 12.0 "Theoretical m/z 173.060255, Mass diff 0.06 (0 ppm), Formula C11H9O2" +175.039519 36.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +179.034434 18.0 "Theoretical m/z 179.034434, Mass diff 0.034 (0 ppm), Formula C9H7O4" +189.018784 23.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 188.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +203.034434 19.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +205.050084 44.0 "Theoretical m/z 205.050084, Mass diff 0.05 (0 ppm), Formula C11H9O4" +217.050084 24.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +218.996513 1000.0 "Theoretical m/z 218.996513, Mass diff -0.004 (0 ppm), Formula C5H11O4Si3" +233.00274 31.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +249.000796 82.0 "Theoretical m/z 249.000796, Mass diff 0 (0 ppm), Formula C14H5O3Si" +267.065734 16.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +291.96167 11.0 "Theoretical m/z 291.96167, Mass diff -0.039 (0 ppm), Formula C18O3Si" +293.009022 46.0 "Theoretical m/z 293.009022, Mass diff 0.008 (0 ppm), Formula C15H9O3Si2" +307.006684 53.0 "Theoretical m/z 307.006684, Mass diff 0.006 (0 ppm), Formula C15H11O2Si3" +381.043464 81.0 "Theoretical m/z 381.043464, Mass diff 0.043 (0 ppm), Formula C18H17O4Si3" +395.153014 18.0 "Theoretical m/z 395.153014, Mass diff 0.152 (0 ppm), Formula C18H31O4Si3" +396.160839 292.0 "Theoretical m/z 396.160839, Mass diff 0.16 (0 ppm), Formula C18H32O4Si3" + +NAME: M000099_A214002-101-xxx_NA_2132,12_TRUE_VAR5_ALK_Guanine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2132.12 +PRECURSORMZ: 367.677451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H29N5OSi3 +INCHIKEY: UYTPUPDQBNUYGX-UHFFFAOYSA-N +INCHI: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +SMILES: C1=NC2=C(N1)C(=O)NC(=N2)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 60 +70.028743 57.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +71.02399 59.0 "Theoretical m/z 71.02399, Mass diff 0.024 (337.89 ppm), SMILES O=CNC=N, Annotation [C2H4N2O-H]+, Rule of HR True" +72.044393 105.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +75.981793 16.0 "Theoretical m/z 75.981793, Mass diff 0.018 (239.56 ppm), SMILES O=CC=CN=C, Annotation [C4H5NO-7H]+, Rule of HR True" +77.013427 23.0 "Theoretical m/z 77.013427, Mass diff 0.013 (174.37 ppm), SMILES N(=C)C(N=C)=C, Annotation [C4H6N2-5H]+, Rule of HR True" +84.019235 154.0 "Theoretical m/z 84.019235, Mass diff 0.019 (228.99 ppm), SMILES O=CNC(=N)N, Annotation [C2H5N3O-3H]+, Rule of HR True" +87.055288 39.0 "Theoretical m/z 87.055288, Mass diff 0.055 (635.5 ppm), SMILES O=C(N)C(=C)N, Annotation [C3H6N2O+H]+, Rule of HR True" +95.02399 13.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +97.03964 11.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=CC1=CN=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.071272 43.0 "Theoretical m/z 98.071272, Mass diff 0.071 (727.26 ppm), SMILES N(=C)C(N=CN)=C, Annotation [C4H7N3+H]+, Rule of HR True" +99.055288 213.0 "Theoretical m/z 99.055288, Mass diff 0.055 (558.47 ppm), SMILES O=CC=CN=CN, Annotation [C4H6N2O+H]+, Rule of HR True" +102.066191 17.0 "Theoretical m/z 102.066191, Mass diff 0.066 (648.93 ppm), SMILES O=C(N)C(N)=CN, Annotation [C3H7N3O+H]+, Rule of HR True" +102.992688 19.0 "Theoretical m/z 102.992688, Mass diff 0.007 (70.99 ppm), SMILES O=CC=C(N=C)N=C, Annotation [C5H6N2O-7H]+, Rule of HR True" +105.019568 10.0 "Theoretical m/z 105.019568, Mass diff 0.02 (186.37 ppm), SMILES N(=CN)C=1N=CNC=1, Annotation [C4H6N4-5H]+, Rule of HR True" +110.034885 16.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=C1C=CN=C(N)N1, Annotation [C4H5N3O-H]+, Rule of HR True" +111.066519 45.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N(=CN)C=1N=CNC=1, Annotation [C4H6N4+H]+, Rule of HR True" +113.082174 24.0 "Theoretical m/z 113.082174, Mass diff 0.082 (727.21 ppm), SMILES N(=C)C(N=C(N)N)=C, Annotation [C4H8N4+H]+, Rule of HR True" +115.097822 31.0 "Theoretical m/z 115.097822, Mass diff 0.098 (850.63 ppm), SMILES N(C=CNC)=C(N)N, Annotation [C4H10N4+H]+, Rule of HR True" +117.077085 33.0 "Theoretical m/z 117.077085, Mass diff 0.077 (658.85 ppm), SMILES O=C(N)C(N)=C(N)N, Annotation [C3H8N4O+H]+, Rule of HR True" +124.061771 16.0 "Theoretical m/z 124.061771, Mass diff 0.062 (498.15 ppm), SMILES N1=CNC=C1N=C(N)N, Annotation [C4H7N5-H]+, Rule of HR True" +125.045787 21.0 "Theoretical m/z 125.045787, Mass diff 0.046 (366.3 ppm), SMILES O=C1NC(=NC=C1(N))N, Annotation [C4H6N4O-H]+, Rule of HR True" +128.081839 19.0 "Theoretical m/z 128.081839, Mass diff 0.082 (639.36 ppm), SMILES O=CC(=CN=CN)NC, Annotation [C5H9N3O+H]+, Rule of HR True" +130.097486 47.0 "Theoretical m/z 130.097486, Mass diff 0.097 (749.9 ppm), SMILES O=C(NCN)C(=C)NC, Annotation [C5H11N3O+H]+, Rule of HR True" +131.092741 128.0 "Theoretical m/z 131.092741, Mass diff 0.093 (707.95 ppm), SMILES O=C(NCN)C(N)=CN, Annotation [C4H10N4O+H]+, Rule of HR True" +138.04104 14.0 "Theoretical m/z 138.04104, Mass diff 0.041 (297.39 ppm), SMILES O=C1NC(=NC(N)=C1(N))N, Annotation [C4H7N5O-3H]+, Rule of HR True" +139.06143 16.0 "Theoretical m/z 139.06143, Mass diff 0.061 (441.94 ppm), SMILES O=C1C=C(N=C)N=C(N)N1, Annotation [C5H6N4O+H]+, Rule of HR True" +141.077085 35.0 "Theoretical m/z 141.077085, Mass diff 0.077 (546.71 ppm), SMILES O=C1NC(=NC=C1(NC))N, Annotation [C5H8N4O+H]+, Rule of HR True" +143.037114 25.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +152.056684 17.0 "Theoretical m/z 152.056684, Mass diff 0.057 (372.92 ppm), SMILES O=C2NC(=NC=1N=CNC=12)N, Annotation [C5H5N5O+H]+, Rule of HR True" +155.073499 22.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.068748 23.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +157.076573 44.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +158.060589 98.0 "Theoretical m/z 158.060589, Mass diff 0.06 (0 ppm), Formula C10H8NO" +166.07825 34.0 "Theoretical m/z 166.07825, Mass diff 0.078 (0 ppm), Formula C13H10" +168.068748 22.0 "Theoretical m/z 168.068748, Mass diff 0.068 (0 ppm), Formula C11H8N2" +169.076573 36.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +171.08099 88.0 "Theoretical m/z 171.08099, Mass diff 0.08 (0 ppm), Formula C12H11O" +173.084064 36.0 "Theoretical m/z 173.084064, Mass diff 0.084 (0 ppm), Formula C11H11NO" +180.068748 53.0 "Theoretical m/z 180.068748, Mass diff 0.068 (0 ppm), Formula C12H8N2" +182.073165 23.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +190.110613 35.0 "Theoretical m/z 190.110613, Mass diff 0.11 (0 ppm), Formula C11H14N2O" +197.107873 12.0 "Theoretical m/z 197.107873, Mass diff 0.107 (0 ppm), Formula C13H13N2" +198.091889 24.0 "Theoretical m/z 198.091889, Mass diff 0.091 (0 ppm), Formula C13H12NO" +220.999126 12.0 "Theoretical m/z 220.999126, Mass diff -0.001 (0 ppm), Formula C11H5N2Si2" +221.997516 17.0 "Theoretical m/z 221.997516, Mass diff -0.003 (0 ppm), Formula C6H8N3OSi3" +223.003543 18.0 "Theoretical m/z 223.003543, Mass diff 0.003 (0 ppm), Formula C12H7OSi2" +237.001205 25.0 "Theoretical m/z 237.001205, Mass diff 0.001 (0 ppm), Formula C12H9Si3" +238.000523 86.0 "Theoretical m/z 238.000523, Mass diff 0 (0 ppm), Formula C9H4N5Si2" +262.000523 43.0 "Theoretical m/z 262.000523, Mass diff 0 (0 ppm), Formula C11H4N5Si2" +264.00494 162.0 "Theoretical m/z 264.00494, Mass diff 0.004 (0 ppm), Formula C12H6N3OSi2" +266.997851 12.0 "Theoretical m/z 266.997851, Mass diff -0.003 (0 ppm), Formula C10H7N4Si3" +278.002602 55.0 "Theoretical m/z 278.002602, Mass diff 0.002 (0 ppm), Formula C12H8N3Si3" +280.007019 36.0 "Theoretical m/z 280.007019, Mass diff 0.006 (0 ppm), Formula C13H10NOSi3" +293.002267 28.0 "Theoretical m/z 293.002267, Mass diff 0.002 (0 ppm), Formula C13H9N2OSi3" +293.997516 36.0 "Theoretical m/z 293.997516, Mass diff -0.003 (0 ppm), Formula C12H8N3OSi3" +336.019315 20.0 "Theoretical m/z 336.019315, Mass diff 0.019 (0 ppm), Formula C13H10N5OSi3" +351.149266 59.0 "Theoretical m/z 351.149266, Mass diff 0.149 (0 ppm), Formula C14H27N4OSi3" +352.050615 1000.0 "Theoretical m/z 352.050615, Mass diff 0.05 (0 ppm), Formula C14H14N5OSi3" +366.160165 24.0 "Theoretical m/z 366.160165, Mass diff 0.16 (0 ppm), Formula C14H28N5OSi3" +367.16799 315.0 "Theoretical m/z 367.16799, Mass diff 0.167 (0 ppm), Formula C14H29N5OSi3" + +NAME: M000704_A215001-101-xxx_NA_2152,83_PRED_VAR5_ALK_Octadecan-1-ol, n- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2152.83 +PRECURSORMZ: 342.683451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H46OSi +INCHIKEY: GLDOVTGHNKAZLK-UHFFFAOYSA-N +INCHI: InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 +SMILES: CCCCCCCCCCCCCCCCCCO +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +70.077704 54.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 222.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +76.0313 92.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 13.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 64.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 379.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 150.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +88.088265 20.0 "Theoretical m/z 88.088265, Mass diff 0.088 (1003.01 ppm), SMILES OCCCCC, Annotation [C5H12O]+, Rule of HR False" +89.09609 280.0 "Theoretical m/z 89.09609, Mass diff 0.096 (1079.67 ppm), SMILES OCCCCC, Annotation [C5H12O+H]+, Rule of HR True" +91.01839 121.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +95.04969 50.0 "Theoretical m/z 95.04969, Mass diff 0.049 (0 ppm), Formula C6H7O" +97.101175 439.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +100.088263 13.0 "Theoretical m/z 100.088263, Mass diff 0.088 (882.63 ppm), SMILES OCCCCCC, Annotation [C6H14O-2H]+, Rule of HR False" +101.096088 147.0 "Theoretical m/z 101.096088, Mass diff 0.096 (951.37 ppm), SMILES OCCCCCC, Annotation [C6H14O-H]+, Rule of HR True" +103.111738 484.0 "Theoretical m/z 103.111738, Mass diff 0.112 (1084.84 ppm), SMILES OCCCCCC, Annotation [C6H14O+H]+, Rule of HR True" +109.06534 23.0 "Theoretical m/z 109.06534, Mass diff 0.065 (0 ppm), Formula C7H9O" +111.11683 220.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.111744 86.0 "Theoretical m/z 115.111744, Mass diff 0.112 (971.68 ppm), SMILES OCCCCCCC, Annotation [C7H16O-H]+, Rule of HR True" +123.08099 10.0 "Theoretical m/z 123.08099, Mass diff 0.08 (0 ppm), Formula C8H11O" +125.13247 85.0 "Theoretical m/z 125.13247, Mass diff 0.132 (1059.76 ppm), SMILES CCCCCCCCC, Annotation [C9H20-3H]+, Rule of HR True" +129.127399 57.0 "Theoretical m/z 129.127399, Mass diff 0.127 (987.59 ppm), SMILES OCCCCCCCC, Annotation [C8H18O-H]+, Rule of HR True" +139.148126 27.0 "Theoretical m/z 139.148126, Mass diff 0.148 (1065.65 ppm), SMILES CCCCCCCCCC, Annotation [C10H22-3H]+, Rule of HR True" +141.163776 10.0 "Theoretical m/z 141.163776, Mass diff 0.164 (1161.53 ppm), SMILES CCCCCCCCCC, Annotation [C10H22-H]+, Rule of HR True" +143.143039 23.0 "Theoretical m/z 143.143039, Mass diff 0.143 (1000.28 ppm), SMILES OCCCCCCCCC, Annotation [C9H20O-H]+, Rule of HR True" +145.158689 10.0 "Theoretical m/z 145.158689, Mass diff 0.159 (1094.41 ppm), SMILES OCCCCCCCCC, Annotation [C9H20O+H]+, Rule of HR True" +153.163781 12.0 "Theoretical m/z 153.163781, Mass diff 0.164 (1070.47 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24-3H]+, Rule of HR True" +157.158695 13.0 "Theoretical m/z 157.158695, Mass diff 0.159 (1010.8 ppm), SMILES OCCCCCCCCCC, Annotation [C10H22O-H]+, Rule of HR True" +171.174335 11.0 "Theoretical m/z 171.174335, Mass diff 0.174 (1019.5 ppm), SMILES OCCCCCCCCCCC, Annotation [C11H24O-H]+, Rule of HR True" +185.189991 10.0 "Theoretical m/z 185.189991, Mass diff 0.19 (1026.98 ppm), SMILES OCCCCCCCCCCCC, Annotation [C12H26O-H]+, Rule of HR True" +199.205646 10.0 "Theoretical m/z 199.205646, Mass diff 0.206 (1033.4 ppm), SMILES OCCCCCCCCCCCCC, Annotation [C13H28O-H]+, Rule of HR True" +213.221286 11.0 "Theoretical m/z 213.221286, Mass diff 0.221 (1038.9 ppm), SMILES OCCCCCCCCCCCCCC, Annotation [C14H30O-H]+, Rule of HR True" +227.273329 12.0 "Theoretical m/z 227.273329, Mass diff 0.273 (1204.09 ppm), SMILES CCCCCCCCCCCCCCCC, Annotation [C16H34+H]+, Rule of HR True" +241.288984 14.0 "Theoretical m/z 241.288984, Mass diff 0.289 (1199.1 ppm), SMILES CCCCCCCCCCCCCCCCC, Annotation [C17H36+H]+, Rule of HR True" +255.268238 11.0 "Theoretical m/z 255.268238, Mass diff 0.268 (1051.91 ppm), SMILES OCCCCCCCCCCCCCCCCC, Annotation [C17H36O-H]+, Rule of HR True" +311.089217 15.0 "Theoretical m/z 311.089217, Mass diff 0.089 (0 ppm), Formula C21H15OSi" +327.214417 1000.0 "Theoretical m/z 327.214417, Mass diff 0.214 (0 ppm), Formula C21H31OSi" + +NAME: M000039_A215003-101-xxx_NA_2150,05_TRUE_VAR5_ALK_Histidine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2150.05 +PRECURSORMZ: 443.888451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H41N3O2Si4 +INCHIKEY: HNDVDQJCIGZPNO-UHFFFAOYSA-N +INCHI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) +SMILES: C1=C(NC=N1)CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 66 +70.00493 88.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +72.02058 160.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 37.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026003 88.0 "Theoretical m/z 77.026003, Mass diff 0.026 (337.7 ppm), SMILES N(=C)C=CCC, Annotation [C5H9N-6H]+, Rule of HR False" +79.029073 59.0 "Theoretical m/z 79.029073, Mass diff 0.029 (368.01 ppm), SMILES N=CNCCC, Annotation [C4H10N2-7H]+, Rule of HR True" +81.044727 48.0 "Theoretical m/z 81.044727, Mass diff 0.045 (552.18 ppm), SMILES N1=CNC(=C1)C, Annotation [C4H6N2-H]+, Rule of HR True" +83.060377 53.0 "Theoretical m/z 83.060377, Mass diff 0.06 (727.43 ppm), SMILES N1=CNC(=C1)C, Annotation [C4H6N2+H]+, Rule of HR True" +84.0682 131.0 "Theoretical m/z 84.0682, Mass diff 0.068 (811.91 ppm), SMILES C=C(N)CC[N+], Annotation [C4H11N2-3H]+, Rule of HR True" +87.031477 16.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-2H]+, Rule of HR False" +93.044725 12.0 "Theoretical m/z 93.044725, Mass diff 0.045 (480.91 ppm), SMILES N1=CNC(=C1)CC, Annotation [C5H8N2-3H]+, Rule of HR True" +95.060375 15.0 "Theoretical m/z 95.060375, Mass diff 0.06 (635.52 ppm), SMILES N1=CNC(=C1)CC, Annotation [C5H8N2-H]+, Rule of HR True" +97.076025 14.0 "Theoretical m/z 97.076025, Mass diff 0.076 (783.76 ppm), SMILES N1=CNC(=C1)CC, Annotation [C5H8N2+H]+, Rule of HR True" +98.036228 42.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.67 ppm), SMILES O=C([O-])CCC=C, Annotation [C5H7O2-H]+, Rule of HR True" +100.051878 1000.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=C([O-])CCC=C, Annotation [C5H7O2+H]+, Rule of HR True" +103.06278 104.0 "Theoretical m/z 103.06278, Mass diff 0.063 (609.52 ppm), SMILES O=C([O-])CCCN, Annotation [C4H8NO2+H]+, Rule of HR True" +110.071272 23.0 "Theoretical m/z 110.071272, Mass diff 0.071 (647.93 ppm), SMILES N1=CNC(=C1)CC[N+], Annotation [C5H10N3-2H]+, Rule of HR False" +111.079097 26.0 "Theoretical m/z 111.079097, Mass diff 0.079 (712.59 ppm), SMILES N1=CNC(=C1)CC[N+], Annotation [C5H10N3-H]+, Rule of HR True" +112.086922 65.0 "Theoretical m/z 112.086922, Mass diff 0.087 (776.09 ppm), SMILES N1=CNC(=C1)CC[N+], Annotation [C5H10N3]+, Rule of HR False" +115.06278 23.0 "Theoretical m/z 115.06278, Mass diff 0.063 (545.92 ppm), SMILES O=C([O-])CCC(=C)N, Annotation [C5H8NO2+H]+, Rule of HR True" +117.065853 45.0 "Theoretical m/z 117.065853, Mass diff 0.066 (562.84 ppm), SMILES O=C([O-])C([N+])CCN, Annotation [C4H10N2O2-H]+, Rule of HR True" +124.063111 16.0 "Theoretical m/z 124.063111, Mass diff 0.063 (508.96 ppm), SMILES O=CCCC1=CN=CN1, Annotation [C6H8N2O]+, Rule of HR False" +126.078762 16.0 "Theoretical m/z 126.078762, Mass diff 0.079 (625.09 ppm), SMILES O=CC([N+])CC=CN=C, Annotation [C6H11N2O-H]+, Rule of HR True" +130.073683 131.0 "Theoretical m/z 130.073683, Mass diff 0.074 (566.79 ppm), SMILES O=C([O-])CCCNC=N, Annotation [C5H9N2O2+H]+, Rule of HR True" +133.097151 106.0 "Theoretical m/z 133.097151, Mass diff 0.097 (730.46 ppm), SMILES O=C([O-])C([N+])CCNC, Annotation [C5H12N2O2+H]+, Rule of HR True" +137.034552 15.0 "Theoretical m/z 137.034552, Mass diff 0.035 (252.2 ppm), SMILES O=C([O-])CCC1=CN=CN1, Annotation [C6H7N2O2-2H]+, Rule of HR False" +139.074009 34.0 "Theoretical m/z 139.074009, Mass diff 0.074 (532.44 ppm), SMILES O=CC([N+])CC1=CN=CN1, Annotation [C6H10N3O-H]+, Rule of HR True" +142.061105 12.0 "Theoretical m/z 142.061105, Mass diff 0.061 (430.32 ppm), SMILES O=C([O-])C([N+])CCNC=N, Annotation [C5H11N3O2-3H]+, Rule of HR True" +143.08151 15.0 "Theoretical m/z 143.08151, Mass diff 0.082 (570 ppm), SMILES O=C([O-])C([N+])CC=CN=C, Annotation [C6H10N2O2+H]+, Rule of HR True" +146.092405 56.0 "Theoretical m/z 146.092405, Mass diff 0.092 (632.91 ppm), SMILES O=C([O-])C([N+])CCNC=N, Annotation [C5H11N3O2+H]+, Rule of HR True" +150.06808 12.0 "Theoretical m/z 150.06808, Mass diff 0.068 (0 ppm), Formula C9H10O2" +151.063329 19.0 "Theoretical m/z 151.063329, Mass diff 0.063 (0 ppm), Formula C8H9NO2" +152.997654 303.0 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" +156.07675 29.0 "Theoretical m/z 156.07675, Mass diff 0.077 (491.99 ppm), SMILES O=C([O-])C([N+])CC1=CN=CN1, Annotation [C6H9N3O2+H]+, Rule of HR True" +158.036779 14.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +163.063329 10.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +165.070425 11.0 "Theoretical m/z 165.070425, Mass diff 0.07 (0 ppm), Formula C13H9" +166.061651 54.0 "Theoretical m/z 166.061651, Mass diff 0.061 (0 ppm), Formula C7H8N3O2" +170.060589 11.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 207.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +182.073165 11.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.076239 41.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +188.071154 10.0 "Theoretical m/z 188.071154, Mass diff 0.071 (0 ppm), Formula C11H10NO2" +190.086804 11.0 "Theoretical m/z 190.086804, Mass diff 0.086 (0 ppm), Formula C11H12NO2" +191.094629 541.0 "Theoretical m/z 191.094629, Mass diff 0.094 (0 ppm), Formula C11H13NO2" +204.102454 31.0 "Theoretical m/z 204.102454, Mass diff 0.102 (0 ppm), Formula C12H14NO2" +211.075905 45.0 "Theoretical m/z 211.075905, Mass diff 0.075 (0 ppm), Formula C14H11O2" +217.097703 15.0 "Theoretical m/z 217.097703, Mass diff 0.097 (0 ppm), Formula C12H13N2O2" +225.091555 21.0 "Theoretical m/z 225.091555, Mass diff 0.091 (0 ppm), Formula C15H13O2" +226.09938 299.0 "Theoretical m/z 226.09938, Mass diff 0.099 (0 ppm), Formula C15H14O2" +237.999595 71.0 "Theoretical m/z 237.999595, Mass diff -0.001 (0 ppm), Formula C7H12NOSi4" +246.136828 63.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +252.126263 10.0 "Theoretical m/z 252.126263, Mass diff 0.126 (0 ppm), Formula C16H16N2O" +254.118104 27.0 "Theoretical m/z 254.118104, Mass diff 0.118 (0 ppm), Formula C16H16NO2" +267.149738 54.0 "Theoretical m/z 267.149738, Mass diff 0.149 (0 ppm), Formula C17H19N2O" +275.188529 12.0 "Theoretical m/z 275.188529, Mass diff 0.188 (0 ppm), Formula C17H25NO2" +289.999051 661.0 "Theoretical m/z 289.999051, Mass diff -0.001 (0 ppm), Formula C18N3O2" +292.999126 10.0 "Theoretical m/z 292.999126, Mass diff -0.001 (0 ppm), Formula C17H5N2Si2" +309.999595 30.0 "Theoretical m/z 309.999595, Mass diff -0.001 (0 ppm), Formula C13H12NOSi4" +324.999261 14.0 "Theoretical m/z 324.999261, Mass diff -0.001 (0 ppm), Formula C14H13O2Si4" +326.002602 620.0 "Theoretical m/z 326.002602, Mass diff 0.002 (0 ppm), Formula C16H8N3Si3" +329.002267 28.0 "Theoretical m/z 329.002267, Mass diff 0.002 (0 ppm), Formula C16H9N2OSi3" +368.997182 14.0 "Theoretical m/z 368.997182, Mass diff -0.003 (0 ppm), Formula C18H9N2O2Si3" +399.985008 126.0 "Theoretical m/z 399.985008, Mass diff -0.016 (0 ppm), Formula C17H10N3O2Si4" +403.021059 12.0 "Theoretical m/z 403.021059, Mass diff 0.021 (0 ppm), Formula C18H15N2O2Si4" +427.20886 18.0 "Theoretical m/z 427.20886, Mass diff 0.208 (0 ppm), Formula C18H39N2O2Si4" +428.110208 259.0 "Theoretical m/z 428.110208, Mass diff 0.11 (0 ppm), Formula C18H26N3O2Si4" + +NAME: M001048_A216013-101-xxx_NA_2168,6_TRUE_VAR5_ALK_Kynurenine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2168.6 +PRECURSORMZ: 352.582451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H28N2O3Si2 +INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) +SMILES: C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 52 +70.028741 27.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CCCN, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 25.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=CCCN, Annotation [C3H7NO-H]+, Rule of HR True" +76.039305 52.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.038578 55.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" +84.020583 10.0 "Theoretical m/z 84.020583, Mass diff 0.021 (245.03 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-2H]+, Rule of HR False" +85.028408 13.0 "Theoretical m/z 85.028408, Mass diff 0.028 (334.21 ppm), SMILES O=CCCC=O, Annotation [C4H6O2-H]+, Rule of HR True" +86.036233 21.0 "Theoretical m/z 86.036233, Mass diff 0.036 (421.31 ppm), SMILES O=CCCC=O, Annotation [C4H6O2]+, Rule of HR False" +87.031477 25.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-2H]+, Rule of HR False" +89.047128 29.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2]+, Rule of HR False" +91.041647 68.0 "Theoretical m/z 91.041647, Mass diff 0.042 (457.66 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +101.023319 10.0 "Theoretical m/z 101.023319, Mass diff 0.023 (230.88 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3-H]+, Rule of HR True" +102.054953 14.0 "Theoretical m/z 102.054953, Mass diff 0.055 (538.75 ppm), SMILES O=CCC(N)C=O, Annotation [C4H7NO2+H]+, Rule of HR True" +103.038969 17.0 "Theoretical m/z 103.038969, Mass diff 0.039 (378.34 ppm), SMILES O=CCCC(=O)O, Annotation [C4H6O3+H]+, Rule of HR True" +105.033489 22.0 "Theoretical m/z 105.033489, Mass diff 0.033 (318.94 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-H]+, Rule of HR True" +115.026396 11.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 19.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3-H]+, Rule of HR True" +117.042046 50.0 "Theoretical m/z 117.042046, Mass diff 0.042 (359.37 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3]+, Rule of HR False" +118.049871 91.0 "Theoretical m/z 118.049871, Mass diff 0.05 (422.64 ppm), SMILES O=CCC(N)C(=O)O, Annotation [C4H7NO3+H]+, Rule of HR True" +120.044391 155.0 "Theoretical m/z 120.044391, Mass diff 0.044 (369.93 ppm), SMILES O=CC1=CC=CC=C1(N), Annotation [C7H7NO-H]+, Rule of HR True" +129.033492 10.0 "Theoretical m/z 129.033492, Mass diff 0.033 (259.63 ppm), SMILES O=C(C=1C=CC=CC=1)CC, Annotation [C9H10O-5H]+, Rule of HR True" +130.041317 112.0 "Theoretical m/z 130.041317, Mass diff 0.041 (317.82 ppm), SMILES O=C(C=1C=CC=CC=1)CC, Annotation [C9H10O-4H]+, Rule of HR False" +132.056967 48.0 "Theoretical m/z 132.056967, Mass diff 0.057 (431.57 ppm), SMILES O=C(C=1C=CC=CC=1)CC, Annotation [C9H10O-2H]+, Rule of HR False" +134.060047 88.0 "Theoretical m/z 134.060047, Mass diff 0.06 (448.11 ppm), SMILES O=C(C1=CC=CC=C1(N))C, Annotation [C8H9NO-H]+, Rule of HR True" +144.021129 49.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +145.052212 63.0 "Theoretical m/z 145.052212, Mass diff 0.052 (360.08 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO-4H]+, Rule of HR False" +146.060037 97.0 "Theoretical m/z 146.060037, Mass diff 0.06 (411.21 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO-3H]+, Rule of HR True" +150.091337 68.0 "Theoretical m/z 150.091337, Mass diff 0.091 (608.91 ppm), SMILES O=C(C1=CC=CC=C1(N))CC, Annotation [C9H11NO+H]+, Rule of HR True" +160.051886 12.0 "Theoretical m/z 160.051886, Mass diff 0.052 (324.29 ppm), SMILES O=CCCC(=O)C=1C=CC=CC=1, Annotation [C10H10O2-2H]+, Rule of HR False" +161.059711 16.0 "Theoretical m/z 161.059711, Mass diff 0.06 (370.88 ppm), SMILES O=CCCC(=O)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" +162.078757 18.0 "Theoretical m/z 162.078757, Mass diff 0.079 (486.15 ppm), SMILES O=C(C1=CC=CC=C1(N))CCN, Annotation [C9H12N2O-2H]+, Rule of HR False" +172.076239 10.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.054956 139.0 "Theoretical m/z 174.054956, Mass diff 0.055 (315.84 ppm), SMILES O=CCCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO2-3H]+, Rule of HR True" +178.086256 13.0 "Theoretical m/z 178.086256, Mass diff 0.086 (484.58 ppm), SMILES O=CCCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO2+H]+, Rule of HR True" +191.081501 15.0 "Theoretical m/z 191.081501, Mass diff 0.082 (426.7 ppm), SMILES O=CC(N)CC(=O)C1=CC=CC=C1(N), Annotation [C10H12N2O2-H]+, Rule of HR True" +192.065525 1000.0 "Theoretical m/z 192.065525, Mass diff 0.066 (341.27 ppm), SMILES O=C(O)CCC(=O)C1=CC=CC=C1(N), Annotation [C10H11NO3-H]+, Rule of HR True" +202.062994 71.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +206.118104 10.0 "Theoretical m/z 206.118104, Mass diff 0.118 (0 ppm), Formula C12H16NO2" +207.08099 23.0 "Theoretical m/z 207.08099, Mass diff 0.08 (0 ppm), Formula C15H11O" +208.084245 28.0 "Theoretical m/z 208.084245, Mass diff 0.084 (405.02 ppm), SMILES O=C(O)C(N)CC(=O)C1=CC=CC=C1(N), Annotation [C10H12N2O3]+, Rule of HR False" +217.086469 14.0 "Theoretical m/z 217.086469, Mass diff 0.086 (0 ppm), Formula C13H13O3" +218.118104 160.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 36.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +232.999126 19.0 "Theoretical m/z 232.999126, Mass diff -0.001 (0 ppm), Formula C12H5N2Si2" +235.123523 79.0 "Theoretical m/z 235.123523, Mass diff 0.123 (0 ppm), Formula C16H15N2" +246.136828 15.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +247.157229 15.0 "Theoretical m/z 247.157229, Mass diff 0.157 (0 ppm), Formula C15H21NO2" +261.996045 26.0 "Theoretical m/z 261.996045, Mass diff -0.005 (0 ppm), Formula C14H4NO3Si" +280.999126 29.0 "Theoretical m/z 280.999126, Mass diff -0.001 (0 ppm), Formula C16H5N2Si2" +320.019921 42.0 "Theoretical m/z 320.019921, Mass diff 0.019 (0 ppm), Formula C16H10NO3Si2" +334.129472 12.0 "Theoretical m/z 334.129472, Mass diff 0.129 (0 ppm), Formula C16H24NO3Si2" +337.04647 10.0 "Theoretical m/z 337.04647, Mass diff 0.046 (0 ppm), Formula C16H13N2O3Si2" +352.163846 23.0 "Theoretical m/z 352.163846, Mass diff 0.163 (0 ppm), Formula C16H28N2O3Si2" + +NAME: M001070_A218008-101-xxx_NA_2215,81_TRUE_VAR5_ALK_Indole-3-acetic acid, 5-hydroxy-, 1H- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2215.81 +PRECURSORMZ: 407.734451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H33NO3Si3 +INCHIKEY: DUUGKQCEGZLZNO-UHFFFAOYSA-N +INCHI: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) +SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 55 +70.005479 14.0 "Theoretical m/z 70.005479, Mass diff 0.005 (0 ppm), Formula C3H2O2" +72.044939 36.0 "Theoretical m/z 72.044939, Mass diff 0.044 (0 ppm), Formula C3H6NO" +76.0313 28.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.023869 42.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +83.013304 15.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +87.023475 11.0 "Theoretical m/z 87.023475, Mass diff 0.023 (0 ppm), Formula C7H3" +89.023869 22.0 "Theoretical m/z 89.023869, Mass diff 0.023 (0 ppm), Formula C3H5O3" +91.01839 11.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 10.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +100.052429 13.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.023869 39.0 "Theoretical m/z 101.023869, Mass diff 0.023 (0 ppm), Formula C4H5O3" +103.01839 21.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +105.03404 17.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +115.041647 58.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 35.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N]+, Rule of HR False" +119.013304 18.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +121.028954 14.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +127.041653 10.0 "Theoretical m/z 127.041653, Mass diff 0.042 (327.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-4H]+, Rule of HR False" +128.049478 43.0 "Theoretical m/z 128.049478, Mass diff 0.049 (386.55 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-3H]+, Rule of HR True" +130.065128 23.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +131.036566 38.0 "Theoretical m/z 131.036566, Mass diff 0.037 (279.13 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO-2H]+, Rule of HR False" +133.052216 36.0 "Theoretical m/z 133.052216, Mass diff 0.052 (392.6 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO]+, Rule of HR False" +142.062994 40.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +145.052222 25.0 "Theoretical m/z 145.052222, Mass diff 0.052 (360.15 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))C, Annotation [C9H9NO-2H]+, Rule of HR False" +146.060047 41.0 "Theoretical m/z 146.060047, Mass diff 0.06 (411.28 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))C, Annotation [C9H9NO-H]+, Rule of HR True" +154.062994 10.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +156.044397 21.0 "Theoretical m/z 156.044397, Mass diff 0.044 (284.59 ppm), SMILES O=CCC2=CNC=1C=CC=CC=12, Annotation [C10H9NO-3H]+, Rule of HR True" +158.060047 10.0 "Theoretical m/z 158.060047, Mass diff 0.06 (380.04 ppm), SMILES O=CCC2=CNC=1C=CC=CC=12, Annotation [C10H9NO-H]+, Rule of HR True" +159.067872 17.0 "Theoretical m/z 159.067872, Mass diff 0.068 (426.87 ppm), SMILES O=CCC2=CNC=1C=CC=CC=12, Annotation [C10H9NO]+, Rule of HR False" +170.060589 19.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 31.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.05495 23.0 "Theoretical m/z 174.05495, Mass diff 0.055 (315.81 ppm), SMILES O=CCC2=CNC=1C=CC(O)=CC=12, Annotation [C10H9NO2-H]+, Rule of HR True" +184.076239 20.0 "Theoretical m/z 184.076239, Mass diff 0.076 (0 ppm), Formula C12H10NO" +186.031694 60.0 "Theoretical m/z 186.031694, Mass diff 0.031 (0 ppm), Formula C11H6O3" +189.078979 12.0 "Theoretical m/z 189.078979, Mass diff 0.078 (0 ppm), Formula C11H11NO2" +196.052429 17.0 "Theoretical m/z 196.052429, Mass diff 0.052 (0 ppm), Formula C13H8O2" +198.06808 10.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +200.001933 37.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.062994 201.0 "Theoretical m/z 202.062994, Mass diff 0.062 (0 ppm), Formula C12H10O3" +215.070819 10.0 "Theoretical m/z 215.070819, Mass diff 0.07 (0 ppm), Formula C13H11O3" +216.0 39.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +218.118104 36.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +230.003074 21.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +232.133754 11.0 "Theoretical m/z 232.133754, Mass diff 0.133 (0 ppm), Formula C14H18NO2" +233.00274 15.0 "Theoretical m/z 233.00274, Mass diff 0.002 (0 ppm), Formula C18HO" +244.133754 13.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +260.001933 41.0 "Theoretical m/z 260.001933, Mass diff 0.001 (0 ppm), Formula C10H10NO2Si3" +274.180704 17.0 "Theoretical m/z 274.180704, Mass diff 0.18 (0 ppm), Formula C17H24NO2" +287.996848 51.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +290.006215 1000.0 "Theoretical m/z 290.006215, Mass diff 0.006 (0 ppm), Formula C19H4NOSi" +293.005881 21.0 "Theoretical m/z 293.005881, Mass diff 0.005 (0 ppm), Formula C19H5O2Si" +364.028148 30.0 "Theoretical m/z 364.028148, Mass diff 0.028 (0 ppm), Formula C17H14NO3Si3" +392.059448 34.0 "Theoretical m/z 392.059448, Mass diff 0.059 (0 ppm), Formula C19H18NO3Si3" +406.168998 10.0 "Theoretical m/z 406.168998, Mass diff 0.168 (0 ppm), Formula C19H32NO3Si3" +407.176824 223.0 "Theoretical m/z 407.176824, Mass diff 0.176 (0 ppm), Formula C19H33NO3Si3" + +NAME: M000012_A219006-101-xxx_NA_2202,67_TRUE_VAR5_ALK_Tryptophan (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2202.67 +PRECURSORMZ: 348.594451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H28N2O2Si2 +INCHIKEY: QIVBCDIJIAJPQS-UHFFFAOYSA-N +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.00493 10.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.036569 12.0 "Theoretical m/z 71.036569, Mass diff 0.037 (515.06 ppm), SMILES O=CC(C)[N+], Annotation [C3H8NO-3H]+, Rule of HR True" +72.02058 40.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.83 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-H]+, Rule of HR True" +76.039305 35.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 153.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +84.044939 12.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.01565 27.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.047128 14.0 "Theoretical m/z 89.047128, Mass diff 0.047 (529.52 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2]+, Rule of HR False" +100.052429 381.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 109.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +114.055503 11.0 "Theoretical m/z 114.055503, Mass diff 0.055 (0 ppm), Formula C5H8NO2" +115.041647 31.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 36.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +128.050024 46.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 51.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 1000.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +133.028954 44.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +144.080768 12.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +158.036779 29.0 "Theoretical m/z 158.036779, Mass diff 0.036 (0 ppm), Formula C10H6O2" +163.063329 16.0 "Theoretical m/z 163.063329, Mass diff 0.063 (0 ppm), Formula C9H9NO2" +174.091337 13.0 "Theoretical m/z 174.091337, Mass diff 0.091 (524.93 ppm), SMILES O=CCCC2=CNC1=CC=CC=C12, Annotation [C11H11NO+H]+, Rule of HR True" +202.086804 18.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +203.094629 29.0 "Theoretical m/z 203.094629, Mass diff 0.094 (0 ppm), Formula C12H13NO2" +215.118438 12.0 "Theoretical m/z 215.118438, Mass diff 0.118 (0 ppm), Formula C13H15N2O" +218.118104 820.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +221.107873 14.0 "Theoretical m/z 221.107873, Mass diff 0.107 (0 ppm), Formula C15H13N2" +230.006215 18.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +231.211276 96.0 "Theoretical m/z 231.211276, Mass diff 0.211 (0 ppm), Formula C17H27" +305.020256 22.0 "Theoretical m/z 305.020256, Mass diff 0.02 (0 ppm), Formula C15H9N2O2Si2" +333.051556 11.0 "Theoretical m/z 333.051556, Mass diff 0.051 (0 ppm), Formula C17H13N2O2Si2" + +NAME: M000106_A220002-101-xxx_NA_2193,66_TRUE_VAR5_ALK_Spermidine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2193.66 +PRECURSORMZ: 433.981451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H51N3Si4 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +SMILES: C(CCNCCCN)CN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 9 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 45 +70.065126 221.0 "Theoretical m/z 70.065126, Mass diff 0.065 (930.37 ppm), SMILES N(CC)CC, Annotation [C4H11N-3H]+, Rule of HR True" +72.080776 305.0 "Theoretical m/z 72.080776, Mass diff 0.081 (1121.89 ppm), SMILES NCCCC, Annotation [C4H11N-H]+, Rule of HR True" +77.026549 11.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 15.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +82.053098 239.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +84.080774 552.0 "Theoretical m/z 84.080774, Mass diff 0.081 (961.59 ppm), SMILES N(CC)CCC, Annotation [C5H13N-3H]+, Rule of HR True" +86.083846 896.0 "Theoretical m/z 86.083846, Mass diff 0.084 (974.95 ppm), SMILES NCCCNC, Annotation [C4H12N2-2H]+, Rule of HR False" +89.107321 12.0 "Theoretical m/z 89.107321, Mass diff 0.107 (1205.85 ppm), SMILES NCCCNC, Annotation [C4H12N2+H]+, Rule of HR True" +96.056172 266.0 "Theoretical m/z 96.056172, Mass diff 0.056 (0 ppm), Formula C4H6N3" +98.096422 121.0 "Theoretical m/z 98.096422, Mass diff 0.096 (983.89 ppm), SMILES N(CC)CCCC, Annotation [C6H15N-3H]+, Rule of HR True" +100.099501 528.0 "Theoretical m/z 100.099501, Mass diff 0.1 (995.01 ppm), SMILES NCCCNCC, Annotation [C5H14N2-2H]+, Rule of HR False" +103.122976 19.0 "Theoretical m/z 103.122976, Mass diff 0.123 (1193.94 ppm), SMILES NCCCNCC, Annotation [C5H14N2+H]+, Rule of HR True" +110.071822 77.0 "Theoretical m/z 110.071822, Mass diff 0.071 (0 ppm), Formula C5H8N3" +111.104252 81.0 "Theoretical m/z 111.104252, Mass diff 0.104 (939.21 ppm), SMILES N(CCC)CCCC, Annotation [C7H17N-4H]+, Rule of HR False" +112.112077 104.0 "Theoretical m/z 112.112077, Mass diff 0.112 (1000.69 ppm), SMILES N(CCC)CCCC, Annotation [C7H17N-3H]+, Rule of HR True" +114.115149 101.0 "Theoretical m/z 114.115149, Mass diff 0.115 (1010.08 ppm), SMILES NCCCCNCC, Annotation [C6H16N2-2H]+, Rule of HR False" +116.130799 284.0 "Theoretical m/z 116.130799, Mass diff 0.131 (1127.58 ppm), SMILES NCCCCNCC, Annotation [C6H16N2]+, Rule of HR False" +126.103122 36.0 "Theoretical m/z 126.103122, Mass diff 0.103 (0 ppm), Formula C6H12N3" +128.130805 137.0 "Theoretical m/z 128.130805, Mass diff 0.131 (1021.91 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2-2H]+, Rule of HR False" +130.146455 244.0 "Theoretical m/z 130.146455, Mass diff 0.146 (1126.57 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2]+, Rule of HR False" +132.081324 92.0 "Theoretical m/z 132.081324, Mass diff 0.081 (0 ppm), Formula C9H10N" +140.050024 20.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 226.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +145.157349 13.0 "Theoretical m/z 145.157349, Mass diff 0.157 (1085.17 ppm), SMILES NCCCNCCCCN, Annotation [C7H19N3]+, Rule of HR False" +146.165174 339.0 "Theoretical m/z 146.165174, Mass diff 0.165 (1131.33 ppm), SMILES NCCCNCCCCN, Annotation [C7H19N3+H]+, Rule of HR True" +155.073499 12.0 "Theoretical m/z 155.073499, Mass diff 0.073 (0 ppm), Formula C11H9N" +156.068748 43.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +158.084398 34.0 "Theoretical m/z 158.084398, Mass diff 0.084 (0 ppm), Formula C10H10N2" +160.100048 223.0 "Theoretical m/z 160.100048, Mass diff 0.099 (0 ppm), Formula C10H12N2" +170.096974 19.0 "Theoretical m/z 170.096974, Mass diff 0.096 (0 ppm), Formula C12H12N" +172.100048 448.0 "Theoretical m/z 172.100048, Mass diff 0.099 (0 ppm), Formula C11H12N2" +174.140851 1000.0 "Theoretical m/z 174.140851, Mass diff 0.14 (0 ppm), Formula C13H18" +177.070425 10.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +183.092223 10.0 "Theoretical m/z 183.092223, Mass diff 0.092 (0 ppm), Formula C12H11N2" +186.115698 116.0 "Theoretical m/z 186.115698, Mass diff 0.115 (0 ppm), Formula C12H14N2" +188.156501 51.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +199.995651 655.0 "Theoretical m/z 199.995651, Mass diff -0.005 (0 ppm), Formula C13H2NSi" +203.179976 50.0 "Theoretical m/z 203.179976, Mass diff 0.179 (0 ppm), Formula C15H23" +213.996454 11.0 "Theoretical m/z 213.996454, Mass diff -0.004 (0 ppm), Formula C9H8NSi3" +215.179976 16.0 "Theoretical m/z 215.179976, Mass diff 0.179 (0 ppm), Formula C16H23" +216.0 16.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +229.007353 39.0 "Theoretical m/z 229.007353, Mass diff 0.007 (0 ppm), Formula C9H9N2Si3" +256.999126 57.0 "Theoretical m/z 256.999126, Mass diff -0.001 (0 ppm), Formula C14H5N2Si2" +271.995651 16.0 "Theoretical m/z 271.995651, Mass diff -0.005 (0 ppm), Formula C19H2NSi" +418.198629 31.0 "Theoretical m/z 418.198629, Mass diff 0.198 (0 ppm), Formula C19H36N3Si4" + +NAME: M000175_A222002-101-xxx_NA_2233,12_TRUE_VAR5_ALK_Tryptamine (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2233.12 +PRECURSORMZ: 376.768451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H36N2Si3 +INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +SMILES: C1=CC=C2C(=C1)C(=CN2)CCN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 37 +70.065674 19.0 "Theoretical m/z 70.065674, Mass diff 0.065 (0 ppm), Formula C4H8N" +71.060923 37.0 "Theoretical m/z 71.060923, Mass diff 0.06 (0 ppm), Formula C3H7N2" +76.0313 15.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 46.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 47.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.060923 11.0 "Theoretical m/z 83.060923, Mass diff 0.06 (0 ppm), Formula C4H7N2" +84.081324 13.0 "Theoretical m/z 84.081324, Mass diff 0.081 (0 ppm), Formula C5H10N" +85.007825 30.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +86.01565 295.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +91.042199 23.0 "Theoretical m/z 91.042199, Mass diff 0.042 (0 ppm), Formula C6H5N" +93.045273 21.0 "Theoretical m/z 93.045273, Mass diff 0.045 (0 ppm), Formula C5H5N2" +99.008628 13.0 "Theoretical m/z 99.008628, Mass diff 0.008 (0 ppm), Formula C3H7Si2" +100.112624 144.0 "Theoretical m/z 100.112624, Mass diff 0.112 (0 ppm), Formula C6H14N" +103.042199 47.0 "Theoretical m/z 103.042199, Mass diff 0.042 (0 ppm), Formula C7H5N" +113.107873 12.0 "Theoretical m/z 113.107873, Mass diff 0.107 (0 ppm), Formula C6H13N2" +115.041647 17.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +116.049472 21.0 "Theoretical m/z 116.049472, Mass diff 0.049 (426.49 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-H]+, Rule of HR True" +117.057297 40.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +128.050024 11.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +129.057303 24.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 101.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +143.072943 11.0 "Theoretical m/z 143.072943, Mass diff 0.073 (510.09 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-2H]+, Rule of HR False" +144.080768 19.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +146.096418 19.0 "Theoretical m/z 146.096418, Mass diff 0.096 (660.4 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N+H]+, Rule of HR True" +158.084398 12.0 "Theoretical m/z 158.084398, Mass diff 0.084 (0 ppm), Formula C10H10N2" +172.100048 18.0 "Theoretical m/z 172.100048, Mass diff 0.099 (0 ppm), Formula C11H12N2" +174.140851 1000.0 "Theoretical m/z 174.140851, Mass diff 0.14 (0 ppm), Formula C13H18" +177.070425 12.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +186.115698 14.0 "Theoretical m/z 186.115698, Mass diff 0.115 (0 ppm), Formula C12H14N2" +188.156501 13.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +201.139174 16.0 "Theoretical m/z 201.139174, Mass diff 0.139 (0 ppm), Formula C13H17N2" +201.996454 40.0 "Theoretical m/z 201.996454, Mass diff -0.004 (0 ppm), Formula C8H8NSi3" +215.179976 14.0 "Theoretical m/z 215.179976, Mass diff 0.179 (0 ppm), Formula C16H23" +273.001205 35.0 "Theoretical m/z 273.001205, Mass diff 0.001 (0 ppm), Formula C15H9Si3" +289.007353 12.0 "Theoretical m/z 289.007353, Mass diff 0.007 (0 ppm), Formula C14H9N2Si3" +361.101253 29.0 "Theoretical m/z 361.101253, Mass diff 0.101 (0 ppm), Formula C19H21N2Si3" +376.218629 10.0 "Theoretical m/z 376.218629, Mass diff 0.218 (0 ppm), Formula C19H36N2Si3" + +NAME: M000175_A222007-101-xxx_NA_2224,53_TRUE_VAR5_ALK_Tryptamine (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2224.53 +PRECURSORMZ: 304.585451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H28N2Si2 +INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +SMILES: C1=CC=C2C(=C1)C(=CN2)CCN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 25 +70.065674 15.0 "Theoretical m/z 70.065674, Mass diff 0.065 (0 ppm), Formula C4H8N" +72.081324 26.0 "Theoretical m/z 72.081324, Mass diff 0.081 (0 ppm), Formula C4H10N" +76.0313 16.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 93.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +86.01565 419.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +89.039125 12.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +100.112624 206.0 "Theoretical m/z 100.112624, Mass diff 0.112 (0 ppm), Formula C6H14N" +103.042199 61.0 "Theoretical m/z 103.042199, Mass diff 0.042 (0 ppm), Formula C7H5N" +115.041647 34.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 48.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +128.050024 22.0 "Theoretical m/z 128.050024, Mass diff 0.049 (0 ppm), Formula C9H6N" +130.065128 248.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +137.120449 31.0 "Theoretical m/z 137.120449, Mass diff 0.12 (0 ppm), Formula C9H15N" +143.072943 20.0 "Theoretical m/z 143.072943, Mass diff 0.073 (510.09 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-2H]+, Rule of HR False" +144.080768 29.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +146.096418 49.0 "Theoretical m/z 146.096418, Mass diff 0.096 (660.4 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N+H]+, Rule of HR True" +158.084398 15.0 "Theoretical m/z 158.084398, Mass diff 0.084 (0 ppm), Formula C10H10N2" +160.099503 16.0 "Theoretical m/z 160.099503, Mass diff 0.1 (621.9 ppm), SMILES NCCC2=CNC1=CC=CC=C12, Annotation [C10H12N2]+, Rule of HR False" +172.100048 19.0 "Theoretical m/z 172.100048, Mass diff 0.099 (0 ppm), Formula C11H12N2" +174.140851 1000.0 "Theoretical m/z 174.140851, Mass diff 0.14 (0 ppm), Formula C13H18" +177.070425 12.0 "Theoretical m/z 177.070425, Mass diff 0.07 (0 ppm), Formula C14H9" +188.156501 25.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +201.139174 39.0 "Theoretical m/z 201.139174, Mass diff 0.139 (0 ppm), Formula C13H17N2" +215.179976 32.0 "Theoretical m/z 215.179976, Mass diff 0.179 (0 ppm), Formula C16H23" +289.061726 40.0 "Theoretical m/z 289.061726, Mass diff 0.061 (0 ppm), Formula C16H13N2Si2" + +NAME: M000012_A223001-101-xxx_NA_2217,55_TRUE_VAR5_ALK_Tryptophan (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2217.55 +PRECURSORMZ: 420.777451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H36N2O2Si3 +INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 25 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 22 +70.00493 10.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES O=C([O-])CC, Annotation [C3H5O2-3H]+, Rule of HR True" +71.036569 23.0 "Theoretical m/z 71.036569, Mass diff 0.037 (515.06 ppm), SMILES O=CC(C)[N+], Annotation [C3H8NO-3H]+, Rule of HR True" +76.039305 11.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 16.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +85.007825 14.0 "Theoretical m/z 85.007825, Mass diff 0.007 (0 ppm), Formula C7H" +100.052429 53.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +103.01839 13.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +117.057297 12.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +129.057303 27.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 40.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +132.080778 23.0 "Theoretical m/z 132.080778, Mass diff 0.081 (611.95 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N+H]+, Rule of HR True" +145.088593 18.0 "Theoretical m/z 145.088593, Mass diff 0.089 (610.99 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N]+, Rule of HR False" +186.054953 13.0 "Theoretical m/z 186.054953, Mass diff 0.055 (295.45 ppm), SMILES O=C([O-])CCC2=CNC1=CC=CC=C12, Annotation [C11H10NO2-2H]+, Rule of HR False" +188.09441 10.0 "Theoretical m/z 188.09441, Mass diff 0.094 (502.18 ppm), SMILES O=CC([N+])CC2=CNC1=CC=CC=C12, Annotation [C11H13N2O-H]+, Rule of HR True" +190.11006 12.0 "Theoretical m/z 190.11006, Mass diff 0.11 (579.26 ppm), SMILES O=CC([N+])CC2=CNC1=CC=CC=C12, Annotation [C11H13N2O+H]+, Rule of HR True" +200.001933 35.0 "Theoretical m/z 200.001933, Mass diff 0.001 (0 ppm), Formula C5H10NO2Si3" +202.086804 1000.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +205.097151 11.0 "Theoretical m/z 205.097151, Mass diff 0.097 (473.91 ppm), SMILES O=C([O-])C([N+])CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O2+H]+, Rule of HR True" +218.118104 55.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +230.003074 12.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +291.001464 108.0 "Theoretical m/z 291.001464, Mass diff 0.001 (0 ppm), Formula C18H3N2OSi" +303.001464 10.0 "Theoretical m/z 303.001464, Mass diff 0.001 (0 ppm), Formula C19H3N2OSi" + +NAME: M000012_A223002-101-xxx_NA_2214,69_TRUE_VAR5_ALK_Tryptophan (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2214.69 +PRECURSORMZ: 348.594451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H28N2O2Si2 +INCHIKEY: QIVBCDIJIAJPQS-UHFFFAOYSA-N +INCHI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) +SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+] +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 22 +76.039305 17.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C([O-])C[N+], Annotation [C2H5NO2+H]+, Rule of HR True" +77.026549 28.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +87.031477 16.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C([O-])C(C)[N+], Annotation [C3H7NO2-2H]+, Rule of HR False" +100.052429 12.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.04695 16.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +103.01839 16.0 "Theoretical m/z 103.01839, Mass diff 0.018 (0 ppm), Formula C7H3O" +115.041647 11.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 10.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C1=CC=C2NC=CC2(=C1), Annotation [C8H7N]+, Rule of HR False" +129.057303 17.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 64.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +132.080778 27.0 "Theoretical m/z 132.080778, Mass diff 0.081 (611.95 ppm), SMILES C1=CC=C2C(=C1)NC=C2C, Annotation [C9H9N+H]+, Rule of HR True" +145.088593 17.0 "Theoretical m/z 145.088593, Mass diff 0.089 (610.99 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N]+, Rule of HR False" +156.068748 10.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +170.060037 11.0 "Theoretical m/z 170.060037, Mass diff 0.06 (353.16 ppm), SMILES O=CCCC2=CNC1=CC=CC=C12, Annotation [C11H11NO-3H]+, Rule of HR True" +186.054953 16.0 "Theoretical m/z 186.054953, Mass diff 0.055 (295.45 ppm), SMILES O=C([O-])CCC2=CNC1=CC=CC=C12, Annotation [C11H10NO2-2H]+, Rule of HR False" +199.998792 40.0 "Theoretical m/z 199.998792, Mass diff -0.002 (0 ppm), Formula C9H6NOSi2" +202.086804 1000.0 "Theoretical m/z 202.086804, Mass diff 0.086 (0 ppm), Formula C12H12NO2" +205.097151 10.0 "Theoretical m/z 205.097151, Mass diff 0.097 (473.91 ppm), SMILES O=C([O-])C([N+])CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O2+H]+, Rule of HR True" +215.118438 10.0 "Theoretical m/z 215.118438, Mass diff 0.118 (0 ppm), Formula C13H15N2O" +219.001464 36.0 "Theoretical m/z 219.001464, Mass diff 0.001 (0 ppm), Formula C12H3N2OSi" +230.006215 14.0 "Theoretical m/z 230.006215, Mass diff 0.006 (0 ppm), Formula C14H4NOSi" +231.211276 24.0 "Theoretical m/z 231.211276, Mass diff 0.211 (0 ppm), Formula C17H27" + +NAME: M000106_A226002-101-xxx_NA_2251,32_TRUE_VAR5_ALK_Spermidine (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2251.32 +PRECURSORMZ: 506.164451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H59N3Si5 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +SMILES: C(CCNCCCN)CN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 13 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 38 +70.065126 29.0 "Theoretical m/z 70.065126, Mass diff 0.065 (930.37 ppm), SMILES N(CC)CC, Annotation [C4H11N-3H]+, Rule of HR True" +72.080776 54.0 "Theoretical m/z 72.080776, Mass diff 0.081 (1121.89 ppm), SMILES NCCCC, Annotation [C4H11N-H]+, Rule of HR True" +82.053098 18.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +84.080774 76.0 "Theoretical m/z 84.080774, Mass diff 0.081 (961.59 ppm), SMILES N(CC)CCC, Annotation [C5H13N-3H]+, Rule of HR True" +86.083846 639.0 "Theoretical m/z 86.083846, Mass diff 0.084 (974.95 ppm), SMILES NCCCNC, Annotation [C4H12N2-2H]+, Rule of HR False" +96.056172 13.0 "Theoretical m/z 96.056172, Mass diff 0.056 (0 ppm), Formula C4H6N3" +98.096422 27.0 "Theoretical m/z 98.096422, Mass diff 0.096 (983.89 ppm), SMILES N(CC)CCCC, Annotation [C6H15N-3H]+, Rule of HR True" +99.104247 63.0 "Theoretical m/z 99.104247, Mass diff 0.104 (1053 ppm), SMILES N(CC)CCCC, Annotation [C6H15N-2H]+, Rule of HR False" +100.099501 338.0 "Theoretical m/z 100.099501, Mass diff 0.1 (995.01 ppm), SMILES NCCCNCC, Annotation [C5H14N2-2H]+, Rule of HR False" +103.122976 16.0 "Theoretical m/z 103.122976, Mass diff 0.123 (1193.94 ppm), SMILES NCCCNCC, Annotation [C5H14N2+H]+, Rule of HR True" +110.071822 15.0 "Theoretical m/z 110.071822, Mass diff 0.071 (0 ppm), Formula C5H8N3" +112.112077 38.0 "Theoretical m/z 112.112077, Mass diff 0.112 (1000.69 ppm), SMILES N(CCC)CCCC, Annotation [C7H17N-3H]+, Rule of HR True" +114.115149 82.0 "Theoretical m/z 114.115149, Mass diff 0.115 (1010.08 ppm), SMILES NCCCCNCC, Annotation [C6H16N2-2H]+, Rule of HR False" +115.122974 147.0 "Theoretical m/z 115.122974, Mass diff 0.123 (1069.34 ppm), SMILES NCCCCNCC, Annotation [C6H16N2-H]+, Rule of HR True" +116.130799 806.0 "Theoretical m/z 116.130799, Mass diff 0.131 (1127.58 ppm), SMILES NCCCCNCC, Annotation [C6H16N2]+, Rule of HR False" +126.103122 56.0 "Theoretical m/z 126.103122, Mass diff 0.103 (0 ppm), Formula C6H12N3" +128.130805 110.0 "Theoretical m/z 128.130805, Mass diff 0.131 (1021.91 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2-2H]+, Rule of HR False" +130.146455 158.0 "Theoretical m/z 130.146455, Mass diff 0.146 (1126.57 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2]+, Rule of HR False" +140.050024 33.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +142.065674 184.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +144.068748 1000.0 "Theoretical m/z 144.068748, Mass diff 0.068 (0 ppm), Formula C9H8N2" +154.065674 73.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.068748 423.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +159.092223 13.0 "Theoretical m/z 159.092223, Mass diff 0.092 (0 ppm), Formula C10H11N2" +160.100048 342.0 "Theoretical m/z 160.100048, Mass diff 0.099 (0 ppm), Formula C10H12N2" +168.068748 11.0 "Theoretical m/z 168.068748, Mass diff 0.068 (0 ppm), Formula C11H8N2" +170.096974 180.0 "Theoretical m/z 170.096974, Mass diff 0.096 (0 ppm), Formula C12H12N" +172.100048 267.0 "Theoretical m/z 172.100048, Mass diff 0.099 (0 ppm), Formula C11H12N2" +174.140851 679.0 "Theoretical m/z 174.140851, Mass diff 0.14 (0 ppm), Formula C13H18" +183.092223 28.0 "Theoretical m/z 183.092223, Mass diff 0.092 (0 ppm), Formula C12H11N2" +186.115698 70.0 "Theoretical m/z 186.115698, Mass diff 0.115 (0 ppm), Formula C12H14N2" +199.995651 43.0 "Theoretical m/z 199.995651, Mass diff -0.005 (0 ppm), Formula C13H2NSi" +201.139174 109.0 "Theoretical m/z 201.139174, Mass diff 0.139 (0 ppm), Formula C13H17N2" +213.996454 65.0 "Theoretical m/z 213.996454, Mass diff -0.004 (0 ppm), Formula C9H8NSi3" +302.993781 20.0 "Theoretical m/z 302.993781, Mass diff -0.007 (0 ppm), Formula C15H11Si4" +316.999126 13.0 "Theoretical m/z 316.999126, Mass diff -0.001 (0 ppm), Formula C19H5N2Si2" +343.995178 11.0 "Theoretical m/z 343.995178, Mass diff -0.005 (0 ppm), Formula C15H10N3Si4" +490.238156 13.0 "Theoretical m/z 490.238156, Mass diff 0.238 (0 ppm), Formula C22H44N3Si5" + +NAME: M000530_A228011-101-xxx_NA_2282,49_PRED_VAR5_ALK_Tetradecane-1,14-dioic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2282.49 +PRECURSORMZ: 402.723451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H42O4Si2 +INCHIKEY: HQHCYKULIHKCEB-UHFFFAOYSA-N +INCHI: InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18) +SMILES: C(CCCCCCC(=O)O)CCCCCC(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 87 +70.077704 36.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 83.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +72.020583 159.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.0313 228.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +79.054775 149.0 "Theoretical m/z 79.054775, Mass diff 0.054 (0 ppm), Formula C6H7" +81.03404 467.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.085527 364.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 126.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" +88.051881 20.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2]+, Rule of HR False" +89.059706 66.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.01839 66.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 182.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 523.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +97.101175 344.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCCCCC, Annotation [C7H16-3H]+, Rule of HR True" +100.051878 13.0 "Theoretical m/z 100.051878, Mass diff 0.052 (518.78 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-2H]+, Rule of HR False" +101.059703 43.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 20.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +105.03404 76.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 159.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +109.028954 175.0 "Theoretical m/z 109.028954, Mass diff 0.028 (0 ppm), Formula C6H5O2" +111.11683 142.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCCCC, Annotation [C8H18-3H]+, Rule of HR True" +115.075359 30.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2-H]+, Rule of HR True" +116.083184 212.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2]+, Rule of HR False" +117.091009 904.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCCCC, Annotation [C6H12O2+H]+, Rule of HR True" +120.021129 13.0 "Theoretical m/z 120.021129, Mass diff 0.021 (0 ppm), Formula C7H4O2" +121.028954 199.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +123.008219 70.0 "Theoretical m/z 123.008219, Mass diff 0.008 (0 ppm), Formula C6H3O3" +125.13247 76.0 "Theoretical m/z 125.13247, Mass diff 0.132 (1059.76 ppm), SMILES CCCCCCCCC, Annotation [C9H20-3H]+, Rule of HR True" +128.083182 10.0 "Theoretical m/z 128.083182, Mass diff 0.083 (649.86 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2-2H]+, Rule of HR False" +129.091007 1000.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(O)CCCCCC, Annotation [C7H14O2-H]+, Rule of HR True" +132.021129 113.0 "Theoretical m/z 132.021129, Mass diff 0.021 (0 ppm), Formula C8H4O2" +133.028954 149.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +135.008219 86.0 "Theoretical m/z 135.008219, Mass diff 0.008 (0 ppm), Formula C7H3O3" +137.023869 36.0 "Theoretical m/z 137.023869, Mass diff 0.023 (0 ppm), Formula C7H5O3" +139.148126 40.0 "Theoretical m/z 139.148126, Mass diff 0.148 (1065.65 ppm), SMILES CCCCCCCCCC, Annotation [C10H22-3H]+, Rule of HR True" +142.171601 10.0 "Theoretical m/z 142.171601, Mass diff 0.172 (1208.46 ppm), SMILES CCCCCCCCCC, Annotation [C10H22]+, Rule of HR False" +143.179426 93.0 "Theoretical m/z 143.179426, Mass diff 0.179 (1254.73 ppm), SMILES CCCCCCCCCC, Annotation [C10H22+H]+, Rule of HR True" +145.122312 129.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCCCCCC, Annotation [C8H16O2+H]+, Rule of HR True" +150.031694 76.0 "Theoretical m/z 150.031694, Mass diff 0.031 (0 ppm), Formula C8H6O3" +153.163781 13.0 "Theoretical m/z 153.163781, Mass diff 0.164 (1070.47 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24-3H]+, Rule of HR True" +154.171607 17.0 "Theoretical m/z 154.171607, Mass diff 0.172 (1114.33 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24-2H]+, Rule of HR False" +155.179432 23.0 "Theoretical m/z 155.179432, Mass diff 0.179 (1157.62 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24-H]+, Rule of HR True" +156.187257 53.0 "Theoretical m/z 156.187257, Mass diff 0.187 (1200.36 ppm), SMILES CCCCCCCCCCC, Annotation [C11H24]+, Rule of HR False" +159.137953 40.0 "Theoretical m/z 159.137953, Mass diff 0.138 (867.63 ppm), SMILES O=C(O)CCCCCCCC, Annotation [C9H18O2+H]+, Rule of HR True" +161.023869 20.0 "Theoretical m/z 161.023869, Mass diff 0.023 (0 ppm), Formula C9H5O3" +162.031694 20.0 "Theoretical m/z 162.031694, Mass diff 0.031 (0 ppm), Formula C9H6O3" +163.039519 123.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +166.171597 20.0 "Theoretical m/z 166.171597, Mass diff 0.172 (1033.72 ppm), SMILES CCCCCCCCCCCC, Annotation [C12H26-4H]+, Rule of HR False" +169.195072 20.0 "Theoretical m/z 169.195072, Mass diff 0.195 (1154.27 ppm), SMILES CCCCCCCCCCCC, Annotation [C12H26-H]+, Rule of HR True" +170.202897 195.0 "Theoretical m/z 170.202897, Mass diff 0.203 (1193.51 ppm), SMILES CCCCCCCCCCCC, Annotation [C12H26]+, Rule of HR False" +173.153608 33.0 "Theoretical m/z 173.153608, Mass diff 0.154 (887.91 ppm), SMILES O=C(O)CCCCCCCCC, Annotation [C10H20O2+H]+, Rule of HR True" +175.039519 13.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 23.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +180.15086 10.0 "Theoretical m/z 180.15086, Mass diff 0.151 (838.11 ppm), SMILES O=CCCCCCCCCCCC, Annotation [C12H24O-4H]+, Rule of HR False" +181.158685 73.0 "Theoretical m/z 181.158685, Mass diff 0.159 (876.71 ppm), SMILES O=CCCCCCCCCCCC, Annotation [C12H24O-3H]+, Rule of HR True" +184.145789 60.0 "Theoretical m/z 184.145789, Mass diff 0.146 (792.33 ppm), SMILES O=C(O)CCCCCCCCCC, Annotation [C11H22O2-2H]+, Rule of HR False" +185.153614 66.0 "Theoretical m/z 185.153614, Mass diff 0.154 (830.34 ppm), SMILES O=C(O)CCCCCCCCCC, Annotation [C11H22O2-H]+, Rule of HR True" +187.169264 60.0 "Theoretical m/z 187.169264, Mass diff 0.169 (905.15 ppm), SMILES O=C(O)CCCCCCCCCC, Annotation [C11H22O2+H]+, Rule of HR True" +189.018784 30.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 10.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +194.166516 13.0 "Theoretical m/z 194.166516, Mass diff 0.167 (858.33 ppm), SMILES O=CCCCCCCCCCCCC, Annotation [C13H26O-4H]+, Rule of HR False" +197.189991 10.0 "Theoretical m/z 197.189991, Mass diff 0.19 (964.42 ppm), SMILES O=CCCCCCCCCCCCC, Annotation [C13H26O-H]+, Rule of HR True" +198.161429 33.0 "Theoretical m/z 198.161429, Mass diff 0.161 (815.3 ppm), SMILES O=C(O)CCCCCCCCCCC, Annotation [C12H24O2-2H]+, Rule of HR False" +199.169254 33.0 "Theoretical m/z 199.169254, Mass diff 0.169 (850.52 ppm), SMILES O=C(O)CCCCCCCCCCC, Annotation [C12H24O2-H]+, Rule of HR True" +201.184904 36.0 "Theoretical m/z 201.184904, Mass diff 0.185 (919.92 ppm), SMILES O=C(O)CCCCCCCCCCC, Annotation [C12H24O2+H]+, Rule of HR True" +203.034434 36.0 "Theoretical m/z 203.034434, Mass diff 0.034 (0 ppm), Formula C11H7O4" +204.042259 828.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.065734 10.0 "Theoretical m/z 207.065734, Mass diff 0.065 (0 ppm), Formula C11H11O4" +213.184909 13.0 "Theoretical m/z 213.184909, Mass diff 0.185 (868.12 ppm), SMILES O=C(O)CCCCCCCCCCCC, Annotation [C13H26O2-H]+, Rule of HR True" +215.20056 63.0 "Theoretical m/z 215.20056, Mass diff 0.201 (932.84 ppm), SMILES O=C(O)CCCCCCCCCCCC, Annotation [C13H26O2+H]+, Rule of HR True" +217.050084 517.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.109944 10.0 "Theoretical m/z 220.109944, Mass diff 0.109 (0 ppm), Formula C13H16O3" +221.081384 10.0 "Theoretical m/z 221.081384, Mass diff 0.081 (0 ppm), Formula C12H13O4" +222.161434 56.0 "Theoretical m/z 222.161434, Mass diff 0.161 (727.18 ppm), SMILES O=CCCCCCCCCCCCCC=O, Annotation [C14H26O2-4H]+, Rule of HR False" +227.20056 13.0 "Theoretical m/z 227.20056, Mass diff 0.201 (883.52 ppm), SMILES O=CCCCCCCCCCCCCC=O, Annotation [C14H26O2+H]+, Rule of HR True" +229.050084 17.0 "Theoretical m/z 229.050084, Mass diff 0.05 (0 ppm), Formula C13H9O4" +231.065734 23.0 "Theoretical m/z 231.065734, Mass diff 0.065 (0 ppm), Formula C13H11O4" +241.179828 66.0 "Theoretical m/z 241.179828, Mass diff 0.18 (746.18 ppm), SMILES O=CCCCCCCCCCCCCC(=O)O, Annotation [C14H26O3-H]+, Rule of HR True" +255.065734 40.0 "Theoretical m/z 255.065734, Mass diff 0.065 (0 ppm), Formula C15H11O4" +259.190382 13.0 "Theoretical m/z 259.190382, Mass diff 0.19 (735.07 ppm), SMILES O=C(O)CCCCCCCCCCCCC(=O)O, Annotation [C14H26O4+H]+, Rule of HR True" +269.081384 40.0 "Theoretical m/z 269.081384, Mass diff 0.081 (0 ppm), Formula C16H13O4" +271.097034 222.0 "Theoretical m/z 271.097034, Mass diff 0.096 (0 ppm), Formula C16H15O4" +279.065734 20.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +314.993372 13.0 "Theoretical m/z 314.993372, Mass diff -0.007 (0 ppm), Formula C17H7O3Si2" +342.988287 36.0 "Theoretical m/z 342.988287, Mass diff -0.012 (0 ppm), Formula C18H7O4Si2" +371.019587 36.0 "Theoretical m/z 371.019587, Mass diff 0.019 (0 ppm), Formula C20H11O4Si2" +387.144787 377.0 "Theoretical m/z 387.144787, Mass diff 0.144 (0 ppm), Formula C20H27O4Si2" + +NAME: M000711_A231001-101-xxx_NA_2294,95_TRUE_VAR5_ALK_Mannose-6-phosphate (1MEOX) (6TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2294.95 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: VFRROHXSMXFLSN-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) +SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 102 +70.004933 37.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=CCCO, Annotation [C3H6O2-4H]+, Rule of HR False" +76.051881 48.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 68.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +78.957956 142.0 "Theoretical m/z 78.957956, Mass diff 0.042 (532.21 ppm), SMILES O=P(O)O, Annotation [H3O3P-3H]+, Rule of HR True" +81.981431 41.0 "Theoretical m/z 81.981431, Mass diff 0.019 (226.45 ppm), SMILES O=P(O)O, Annotation [H3O3P]+, Rule of HR False" +84.020578 50.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +85.028403 52.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +89.023319 246.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +95.9607 10.0 "Theoretical m/z 95.9607, Mass diff 0.039 (409.38 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-2H]+, Rule of HR False" +96.968525 16.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +97.97635 16.0 "Theoretical m/z 97.97635, Mass diff 0.024 (241.33 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P]+, Rule of HR False" +98.984175 39.0 "Theoretical m/z 98.984175, Mass diff 0.016 (159.85 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P+H]+, Rule of HR True" +100.015499 101.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 269.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 277.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +105.054622 128.0 "Theoretical m/z 105.054622, Mass diff 0.055 (520.21 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-H]+, Rule of HR True" +110.984172 18.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 46.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.031145 70.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +116.046795 110.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 120.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-3H]+, Rule of HR True" +119.033886 42.0 "Theoretical m/z 119.033886, Mass diff 0.034 (284.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-H]+, Rule of HR True" +121.049536 19.0 "Theoretical m/z 121.049536, Mass diff 0.05 (409.39 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4+H]+, Rule of HR True" +126.007645 12.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P]+, Rule of HR False" +127.01547 28.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" +129.05462 468.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 189.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 355.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +137.080839 20.0 "Theoretical m/z 137.080839, Mass diff 0.081 (590.07 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4+H]+, Rule of HR True" +140.994739 18.0 "Theoretical m/z 140.994739, Mass diff 0.005 (37.31 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-H]+, Rule of HR True" +142.002564 29.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +143.010389 65.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 38.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCC(O)C(O)C(O)C, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 36.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +152.994745 11.0 "Theoretical m/z 152.994745, Mass diff 0.005 (34.35 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-3H]+, Rule of HR True" +155.010395 31.0 "Theoretical m/z 155.010395, Mass diff 0.01 (67.06 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-H]+, Rule of HR True" +156.01822 43.0 "Theoretical m/z 156.01822, Mass diff 0.018 (116.79 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P]+, Rule of HR False" +157.026045 248.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 483.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 31.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +168.01821 12.0 "Theoretical m/z 168.01821, Mass diff 0.018 (108.39 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-2H]+, Rule of HR False" +169.026035 30.0 "Theoretical m/z 169.026035, Mass diff 0.026 (154.05 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-H]+, Rule of HR True" +172.013123 17.0 "Theoretical m/z 172.013123, Mass diff 0.013 (76.3 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P]+, Rule of HR False" +173.020948 24.0 "Theoretical m/z 173.020948, Mass diff 0.021 (121.09 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P+H]+, Rule of HR True" +180.062836 10.0 "Theoretical m/z 180.062836, Mass diff 0.063 (349.09 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6]+, Rule of HR False" +181.070661 35.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6+H]+, Rule of HR True" +183.005304 13.0 "Theoretical m/z 183.005304, Mass diff 0.005 (28.98 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P-3H]+, Rule of HR True" +186.028779 12.0 "Theoretical m/z 186.028779, Mass diff 0.029 (154.72 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P]+, Rule of HR False" +189.018784 65.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 87.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 46.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.005309 43.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +197.020959 16.0 "Theoretical m/z 197.020959, Mass diff 0.021 (106.39 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-3H]+, Rule of HR True" +203.031523 14.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 136.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 97.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +210.028784 20.0 "Theoretical m/z 210.028784, Mass diff 0.029 (137.07 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-2H]+, Rule of HR False" +211.036609 207.0 "Theoretical m/z 211.036609, Mass diff 0.037 (173.5 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-H]+, Rule of HR True" +215.031513 24.0 "Theoretical m/z 215.031513, Mass diff 0.032 (146.57 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P-H]+, Rule of HR True" +216.039338 33.0 "Theoretical m/z 216.039338, Mass diff 0.039 (182.12 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P]+, Rule of HR False" +217.047163 372.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +221.066128 22.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +225.015863 75.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 53.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-H]+, Rule of HR True" +230.018607 21.0 "Theoretical m/z 230.018607, Mass diff 0.019 (80.9 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P-2H]+, Rule of HR False" +231.026432 37.0 "Theoretical m/z 231.026432, Mass diff 0.026 (114.42 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P-H]+, Rule of HR True" +241.050084 13.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.026432 43.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P-H]+, Rule of HR True" +246.052823 13.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 92.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +253.050084 20.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +255.029348 10.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +259.060648 10.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +262.120509 10.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +268.037173 14.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 29.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 23.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +283.060648 26.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 33.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +291.086863 14.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +298.084124 30.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 724.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 22.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +305.066128 12.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +313.055957 17.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 42.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 435.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 16.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.045392 16.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +328.094688 12.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 108.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +341.000458 41.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +357.000796 344.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 13.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +364.001099 11.0 "Theoretical m/z 364.001099, Mass diff 0.001 (0 ppm), Formula C18H7NO6P" +373.000033 23.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +385.000033 10.0 "Theoretical m/z 385.000033, Mass diff -0.001 (0 ppm), Formula C8H22O6PSi5" +387.000427 1000.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 56.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +403.000764 18.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +471.000427 106.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" + +NAME: M000712_A232001-101-xxx_NA_2316,45_TRUE_VAR5_ALK_Galactose-6-phosphate (1MEOX) (6TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2316.45 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: VFRROHXSMXFLSN-KCDKBNATSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1 +SMILES: C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 159 +70.004933 108.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=CCCO, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 199.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=CCCO, Annotation [C3H6O2-3H]+, Rule of HR True" +72.02058 243.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 59.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +81.981431 45.0 "Theoretical m/z 81.981431, Mass diff 0.019 (226.45 ppm), SMILES O=P(O)O, Annotation [H3O3P]+, Rule of HR False" +84.020578 77.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +86.036228 61.0 "Theoretical m/z 86.036228, Mass diff 0.036 (421.26 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-4H]+, Rule of HR False" +87.044053 79.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 345.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +95.9607 35.0 "Theoretical m/z 95.9607, Mass diff 0.039 (409.38 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-2H]+, Rule of HR False" +97.97635 37.0 "Theoretical m/z 97.97635, Mass diff 0.024 (241.33 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P]+, Rule of HR False" +100.015499 123.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 460.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 431.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +109.976347 26.0 "Theoretical m/z 109.976347, Mass diff 0.024 (215.02 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-2H]+, Rule of HR False" +111.991998 53.0 "Theoretical m/z 111.991998, Mass diff 0.008 (71.45 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P]+, Rule of HR False" +112.999823 58.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.031145 84.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-6H]+, Rule of HR False" +116.046795 156.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-4H]+, Rule of HR False" +117.05462 162.0 "Theoretical m/z 117.05462, Mass diff 0.055 (466.84 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-3H]+, Rule of HR True" +123.991995 33.0 "Theoretical m/z 123.991995, Mass diff 0.008 (64.55 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-2H]+, Rule of HR False" +129.05462 497.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 334.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 537.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +139.986914 18.0 "Theoretical m/z 139.986914, Mass diff 0.013 (93.47 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-2H]+, Rule of HR False" +144.041714 44.0 "Theoretical m/z 144.041714, Mass diff 0.042 (289.68 ppm), SMILES O=CCC(O)C(O)C(O)C, Annotation [C6H12O4-4H]+, Rule of HR False" +150.052277 43.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +157.026045 281.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 518.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 58.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +166.00256 11.0 "Theoretical m/z 166.00256, Mass diff 0.003 (15.42 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-4H]+, Rule of HR False" +168.01821 24.0 "Theoretical m/z 168.01821, Mass diff 0.018 (108.39 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-2H]+, Rule of HR False" +169.026035 53.0 "Theoretical m/z 169.026035, Mass diff 0.026 (154.05 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-H]+, Rule of HR True" +174.031694 27.0 "Theoretical m/z 174.031694, Mass diff 0.031 (0 ppm), Formula C10H6O3" +175.039519 29.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 33.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.055011 41.0 "Theoretical m/z 179.055011, Mass diff 0.055 (307.33 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6-H]+, Rule of HR True" +181.070661 75.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6+H]+, Rule of HR True" +184.013129 20.0 "Theoretical m/z 184.013129, Mass diff 0.013 (71.35 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P-2H]+, Rule of HR False" +189.018784 74.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 134.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 81.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.005309 76.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +203.031523 29.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 102.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 148.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +210.028784 25.0 "Theoretical m/z 210.028784, Mass diff 0.029 (137.07 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-2H]+, Rule of HR False" +211.036609 288.0 "Theoretical m/z 211.036609, Mass diff 0.037 (173.5 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-H]+, Rule of HR True" +216.039338 52.0 "Theoretical m/z 216.039338, Mass diff 0.039 (182.12 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P]+, Rule of HR False" +217.047163 297.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +220.037173 42.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 60.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +224.008038 18.0 "Theoretical m/z 224.008038, Mass diff 0.008 (35.88 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-4H]+, Rule of HR False" +225.015863 83.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +228.039338 59.0 "Theoretical m/z 228.039338, Mass diff 0.039 (172.53 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P]+, Rule of HR False" +231.026432 65.0 "Theoretical m/z 231.026432, Mass diff 0.026 (114.42 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P-H]+, Rule of HR True" +233.042082 39.0 "Theoretical m/z 233.042082, Mass diff 0.042 (180.61 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P+H]+, Rule of HR True" +242.018607 16.0 "Theoretical m/z 242.018607, Mass diff 0.019 (76.89 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P-2H]+, Rule of HR False" +245.042082 20.0 "Theoretical m/z 245.042082, Mass diff 0.042 (171.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P+H]+, Rule of HR True" +246.052823 31.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 191.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +249.999595 30.0 "Theoretical m/z 249.999595, Mass diff -0.001 (0 ppm), Formula C8H12NOSi4" +252.159969 19.0 "Theoretical m/z 252.159969, Mass diff 0.159 (0 ppm), Formula C14H22NO3" +253.050084 56.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +256.037173 18.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +257.044998 22.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +261.037001 20.0 "Theoretical m/z 261.037001, Mass diff 0.037 (141.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)(O)O, Annotation [C6H13O9P+H]+, Rule of HR True" +262.120509 23.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +265.050084 29.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +267.065734 21.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +270.052823 24.0 "Theoretical m/z 270.052823, Mass diff 0.052 (0 ppm), Formula C15H10O5" +272.068473 18.0 "Theoretical m/z 272.068473, Mass diff 0.068 (0 ppm), Formula C15H12O5" +274.047738 30.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +278.057909 11.0 "Theoretical m/z 278.057909, Mass diff 0.057 (0 ppm), Formula C17H10O4" +279.050478 19.0 "Theoretical m/z 279.050478, Mass diff 0.05 (0 ppm), Formula C13H11O7" +281.044998 28.0 "Theoretical m/z 281.044998, Mass diff 0.044 (0 ppm), Formula C16H9O5" +283.060648 42.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 59.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +289.034828 15.0 "Theoretical m/z 289.034828, Mass diff 0.034 (0 ppm), Formula C14H9O7" +290.063782 16.0 "Theoretical m/z 290.063782, Mass diff 0.063 (0 ppm), Formula C11H14O9" +291.086863 31.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +294.052823 14.0 "Theoretical m/z 294.052823, Mass diff 0.052 (0 ppm), Formula C17H10O5" +295.024263 26.0 "Theoretical m/z 295.024263, Mass diff 0.024 (0 ppm), Formula C16H7O6" +297.039913 16.0 "Theoretical m/z 297.039913, Mass diff 0.039 (0 ppm), Formula C16H9O6" +298.084124 57.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 960.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 51.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +305.066128 28.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +307.118163 26.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +313.055957 27.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 83.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 408.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +319.045392 27.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +323.055563 19.0 "Theoretical m/z 323.055563, Mass diff 0.055 (0 ppm), Formula C18H11O6" +326.063782 12.0 "Theoretical m/z 326.063782, Mass diff 0.063 (0 ppm), Formula C14H14O9" +328.094688 287.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 76.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +340.079432 12.0 "Theoretical m/z 340.079432, Mass diff 0.079 (0 ppm), Formula C15H16O9" +341.000458 51.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +352.001099 22.0 "Theoretical m/z 352.001099, Mass diff 0.001 (0 ppm), Formula C17H7NO6P" +354.00113 29.0 "Theoretical m/z 354.00113, Mass diff 0.001 (0 ppm), Formula C23H4NO2Si" +355.999973 35.0 "Theoretical m/z 355.999973, Mass diff -0.001 (0 ppm), Formula C10H19NO2PSi5" +357.000796 318.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 21.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +364.001099 20.0 "Theoretical m/z 364.001099, Mass diff 0.001 (0 ppm), Formula C18H7NO6P" +369.061042 16.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +370.068867 18.0 "Theoretical m/z 370.068867, Mass diff 0.068 (0 ppm), Formula C19H14O8" +371.001189 37.0 "Theoretical m/z 371.001189, Mass diff 0.001 (0 ppm), Formula C20H7O6Si" +373.000033 25.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +374.000705 30.0 "Theoretical m/z 374.000705, Mass diff 0 (0 ppm), Formula C23H5NO3P" +377.000458 21.0 "Theoretical m/z 377.000458, Mass diff 0 (0 ppm), Formula C9H21O5Si6" +382.000367 24.0 "Theoretical m/z 382.000367, Mass diff 0 (0 ppm), Formula C8H21NO5PSi5" +386.000705 161.0 "Theoretical m/z 386.000705, Mass diff 0 (0 ppm), Formula C24H5NO3P" +387.000427 1000.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 59.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +391.999973 27.0 "Theoretical m/z 391.999973, Mass diff -0.001 (0 ppm), Formula C13H19NO2PSi5" +394.000367 20.0 "Theoretical m/z 394.000367, Mass diff 0 (0 ppm), Formula C9H21NO5PSi5" +395.076692 22.0 "Theoretical m/z 395.076692, Mass diff 0.076 (0 ppm), Formula C21H15O8" +398.000705 17.0 "Theoretical m/z 398.000705, Mass diff 0 (0 ppm), Formula C25H5NO3P" +403.000764 22.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +403.999973 28.0 "Theoretical m/z 403.999973, Mass diff -0.001 (0 ppm), Formula C14H19NO2PSi5" +405.001567 30.0 "Theoretical m/z 405.001567, Mass diff 0.001 (0 ppm), Formula C16H14O7PSi2" +407.001189 21.0 "Theoretical m/z 407.001189, Mass diff 0.001 (0 ppm), Formula C23H7O6Si" +412.001099 12.0 "Theoretical m/z 412.001099, Mass diff 0.001 (0 ppm), Formula C22H7NO6P" +415.102907 11.0 "Theoretical m/z 415.102907, Mass diff 0.102 (0 ppm), Formula C21H19O9" +417.001567 26.0 "Theoretical m/z 417.001567, Mass diff 0.001 (0 ppm), Formula C17H14O7PSi2" +425.000458 22.0 "Theoretical m/z 425.000458, Mass diff 0 (0 ppm), Formula C13H21O5Si6" +429.001567 25.0 "Theoretical m/z 429.001567, Mass diff 0.001 (0 ppm), Formula C18H14O7PSi2" +437.000458 15.0 "Theoretical m/z 437.000458, Mass diff 0 (0 ppm), Formula C14H21O5Si6" +442.000367 10.0 "Theoretical m/z 442.000367, Mass diff 0 (0 ppm), Formula C13H21NO5PSi5" +442.999639 30.0 "Theoretical m/z 442.999639, Mass diff -0.001 (0 ppm), Formula C17H20O3PSi5" +447.000427 13.0 "Theoretical m/z 447.000427, Mass diff 0 (0 ppm), Formula C9H24O9PSi5" +448.001099 14.0 "Theoretical m/z 448.001099, Mass diff 0.001 (0 ppm), Formula C25H7NO6P" +451.000764 12.0 "Theoretical m/z 451.000764, Mass diff 0 (0 ppm), Formula C25H8O7P" +454.999639 10.0 "Theoretical m/z 454.999639, Mass diff -0.001 (0 ppm), Formula C18H20O3PSi5" +457.000033 17.0 "Theoretical m/z 457.000033, Mass diff -0.001 (0 ppm), Formula C14H22O6PSi5" +458.000383 22.0 "Theoretical m/z 458.000383, Mass diff 0 (0 ppm), Formula C17H16NO7Si4" +462.001492 13.0 "Theoretical m/z 462.001492, Mass diff 0.001 (0 ppm), Formula C22H9NO9P" +463.999973 12.0 "Theoretical m/z 463.999973, Mass diff -0.001 (0 ppm), Formula C19H19NO2PSi5" +465.001567 17.0 "Theoretical m/z 465.001567, Mass diff 0.001 (0 ppm), Formula C21H14O7PSi2" +466.000367 19.0 "Theoretical m/z 466.000367, Mass diff 0 (0 ppm), Formula C15H21NO5PSi5" +470.000383 17.0 "Theoretical m/z 470.000383, Mass diff 0 (0 ppm), Formula C18H16NO7Si4" +471.000427 86.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" +474.001492 17.0 "Theoretical m/z 474.001492, Mass diff 0.001 (0 ppm), Formula C23H9NO9P" +475.999973 24.0 "Theoretical m/z 475.999973, Mass diff -0.001 (0 ppm), Formula C20H19NO2PSi5" +480.000398 12.0 "Theoretical m/z 480.000398, Mass diff 0 (0 ppm), Formula C22H18NOSi6" +485.000458 22.0 "Theoretical m/z 485.000458, Mass diff 0 (0 ppm), Formula C18H21O5Si6" +489.001567 13.0 "Theoretical m/z 489.001567, Mass diff 0.001 (0 ppm), Formula C23H14O7PSi2" +490.000367 20.0 "Theoretical m/z 490.000367, Mass diff 0 (0 ppm), Formula C17H21NO5PSi5" +496.001186 27.0 "Theoretical m/z 496.001186, Mass diff 0.001 (0 ppm), Formula C15H22NO7Si6" +502.000367 13.0 "Theoretical m/z 502.000367, Mass diff 0 (0 ppm), Formula C18H21NO5PSi5" +514.000367 10.0 "Theoretical m/z 514.000367, Mass diff 0 (0 ppm), Formula C19H21NO5PSi5" +529.000033 24.0 "Theoretical m/z 529.000033, Mass diff -0.001 (0 ppm), Formula C20H22O6PSi5" +532.001186 17.0 "Theoretical m/z 532.001186, Mass diff 0.001 (0 ppm), Formula C18H22NO7Si6" +533.998439 10.0 "Theoretical m/z 533.998439, Mass diff -0.002 (0 ppm), Formula C18H20NO9Si5" +535.000852 10.0 "Theoretical m/z 535.000852, Mass diff 0 (0 ppm), Formula C18H23O8Si6" +538.999639 10.0 "Theoretical m/z 538.999639, Mass diff -0.001 (0 ppm), Formula C25H20O3PSi5" +542.000383 12.0 "Theoretical m/z 542.000383, Mass diff 0 (0 ppm), Formula C24H16NO7Si4" +569.000458 12.0 "Theoretical m/z 569.000458, Mass diff 0 (0 ppm), Formula C25H21O5Si6" + +NAME: M000510_A232002-101-xxx_NA_2292,48_TRUE_VAR5_ALK_Fructose-6-phosphate (1MEOX) (6TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2292.48 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: GSXOAOHZAIYLCY-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) +SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 19 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 105 +70.004933 48.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=C(C)CO, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 117.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=C(C)CO, Annotation [C3H6O2-3H]+, Rule of HR True" +76.051881 25.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 71.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +80.973606 36.0 "Theoretical m/z 80.973606, Mass diff 0.026 (325.85 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +81.981431 37.0 "Theoretical m/z 81.981431, Mass diff 0.019 (226.45 ppm), SMILES O=P(O)O, Annotation [H3O3P]+, Rule of HR False" +82.989256 104.0 "Theoretical m/z 82.989256, Mass diff 0.011 (129.45 ppm), SMILES O=P(O)O, Annotation [H3O3P+H]+, Rule of HR True" +84.020578 114.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +87.007669 87.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 257.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(CO)CO, Annotation [C3H6O3-H]+, Rule of HR True" +93.981436 37.0 "Theoretical m/z 93.981436, Mass diff 0.019 (197.49 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-2H]+, Rule of HR False" +96.968525 82.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +100.015499 60.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 223.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 423.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +110.984172 32.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 40.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.031147 83.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=C(C)CC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +116.01041 115.0 "Theoretical m/z 116.01041, Mass diff 0.01 (89.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-4H]+, Rule of HR False" +117.018236 126.0 "Theoretical m/z 117.018236, Mass diff 0.018 (155.86 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-3H]+, Rule of HR True" +119.033886 49.0 "Theoretical m/z 119.033886, Mass diff 0.034 (284.75 ppm), SMILES O=C(CO)C(O)CO, Annotation [C4H8O4-H]+, Rule of HR True" +121.049536 22.0 "Theoretical m/z 121.049536, Mass diff 0.05 (409.39 ppm), SMILES O=C(CO)C(O)CO, Annotation [C4H8O4+H]+, Rule of HR True" +126.007645 25.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P]+, Rule of HR False" +127.01547 43.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" +129.018233 411.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-5H]+, Rule of HR True" +132.041708 21.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 282.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +136.999826 24.0 "Theoretical m/z 136.999826, Mass diff 0 (1.27 ppm), SMILES O=POCC(O)CO, Annotation [C3H9O4P-3H]+, Rule of HR True" +139.986914 39.0 "Theoretical m/z 139.986914, Mass diff 0.013 (93.47 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-2H]+, Rule of HR False" +142.002564 36.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +143.010389 81.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 36.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=C(C)C(O)C(O)C(O)C, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 19.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(CO)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 28.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=C(CO)C(O)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +155.010395 31.0 "Theoretical m/z 155.010395, Mass diff 0.01 (67.06 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-H]+, Rule of HR True" +157.026045 69.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 33.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES O=C(C)C(O)C(O)C(O)CO, Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 36.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=C(CO)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +166.00256 29.0 "Theoretical m/z 166.00256, Mass diff 0.003 (15.42 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-4H]+, Rule of HR False" +168.01821 13.0 "Theoretical m/z 168.01821, Mass diff 0.018 (108.39 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-2H]+, Rule of HR False" +169.026035 20.0 "Theoretical m/z 169.026035, Mass diff 0.026 (154.05 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-H]+, Rule of HR True" +171.005298 30.0 "Theoretical m/z 171.005298, Mass diff 0.005 (30.98 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P-H]+, Rule of HR True" +172.013123 41.0 "Theoretical m/z 172.013123, Mass diff 0.013 (76.3 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P]+, Rule of HR False" +175.039519 10.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 12.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.055011 11.0 "Theoretical m/z 179.055011, Mass diff 0.055 (307.33 ppm), SMILES O=C(CO)C(O)C(O)C(O)CO, Annotation [C6H12O6-H]+, Rule of HR True" +180.062836 14.0 "Theoretical m/z 180.062836, Mass diff 0.063 (349.09 ppm), SMILES O=C(CO)C(O)C(O)C(O)CO, Annotation [C6H12O6]+, Rule of HR False" +181.070661 35.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES O=C(CO)C(O)C(O)C(O)CO, Annotation [C6H12O6+H]+, Rule of HR True" +188.032088 10.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 38.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 71.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +192.989654 39.0 "Theoretical m/z 192.989654, Mass diff 0.01 (53.61 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P-5H]+, Rule of HR True" +195.005304 32.0 "Theoretical m/z 195.005304, Mass diff 0.005 (27.2 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P-3H]+, Rule of HR True" +198.028779 13.0 "Theoretical m/z 198.028779, Mass diff 0.029 (145.35 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P]+, Rule of HR False" +201.015873 18.0 "Theoretical m/z 201.015873, Mass diff 0.016 (78.97 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P-H]+, Rule of HR True" +202.023698 20.0 "Theoretical m/z 202.023698, Mass diff 0.024 (117.32 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P]+, Rule of HR False" +204.042259 58.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 53.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=C(C)C(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +209.020959 19.0 "Theoretical m/z 209.020959, Mass diff 0.021 (100.28 ppm), SMILES O=C(C)C(O)C(O)C(O)COP=O, Annotation [C6H13O6P-3H]+, Rule of HR True" +211.000223 138.0 "Theoretical m/z 211.000223, Mass diff 0 (1.05 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)O, Annotation [C5H11O7P-3H]+, Rule of HR True" +214.023698 23.0 "Theoretical m/z 214.023698, Mass diff 0.024 (110.74 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)O, Annotation [C5H11O7P]+, Rule of HR False" +215.031523 25.0 "Theoretical m/z 215.031523, Mass diff 0.032 (146.62 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)O, Annotation [C5H11O7P+H]+, Rule of HR True" +216.000311 44.0 "Theoretical m/z 216.000311, Mass diff 0 (0 ppm), Formula C14H3NP" +217.050084 643.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +220.037173 12.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 31.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +225.015863 55.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 58.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-H]+, Rule of HR True" +230.018616 38.0 "Theoretical m/z 230.018616, Mass diff 0.019 (80.94 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)(O)O, Annotation [C5H11O8P]+, Rule of HR False" +232.073559 20.0 "Theoretical m/z 232.073559, Mass diff 0.073 (0 ppm), Formula C13H12O4" +240.042259 15.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +243.026432 19.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P-H]+, Rule of HR True" +244.034257 22.0 "Theoretical m/z 244.034257, Mass diff 0.034 (140.4 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P]+, Rule of HR False" +246.052823 22.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +253.050084 13.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +256.037173 25.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +257.044998 49.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +260.029176 28.0 "Theoretical m/z 260.029176, Mass diff 0.029 (112.21 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP(=O)(O)O, Annotation [C6H13O9P]+, Rule of HR False" +262.120509 18.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +268.037173 11.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 18.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +283.060648 20.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 34.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +287.055563 15.0 "Theoretical m/z 287.055563, Mass diff 0.055 (0 ppm), Formula C15H11O6" +298.084124 25.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 503.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 24.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +305.066128 12.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +313.055957 27.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 39.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 1000.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 38.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +328.094688 27.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 27.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +341.000458 29.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +357.000796 157.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 10.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +369.061042 19.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +373.000033 20.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +376.001099 14.0 "Theoretical m/z 376.001099, Mass diff 0.001 (0 ppm), Formula C19H7NO6P" +387.000427 180.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 13.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +403.000764 41.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +459.000427 102.0 "Theoretical m/z 459.000427, Mass diff 0 (0 ppm), Formula C10H24O9PSi5" +462.001492 13.0 "Theoretical m/z 462.001492, Mass diff 0.001 (0 ppm), Formula C22H9NO9P" + +NAME: M000510_A232010-101-xxx_NA_2294,36_PRED_VAR5_ALK_Fructose-6-phosphate (1MEOX) (6TMS) BP (Derivate not found) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2294.36 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: GSXOAOHZAIYLCY-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) +SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +87.007669 33.0 "Theoretical m/z 87.007669, Mass diff 0.008 (88.15 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-3H]+, Rule of HR True" +89.023319 644.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=C(CO)CO, Annotation [C3H6O3-H]+, Rule of HR True" +100.015499 79.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 313.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=C(C)C(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 531.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +112.999823 62.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.031147 274.0 "Theoretical m/z 114.031147, Mass diff 0.031 (273.22 ppm), SMILES O=C(C)CC(O)CO, Annotation [C5H10O3-4H]+, Rule of HR False" +116.01041 87.0 "Theoretical m/z 116.01041, Mass diff 0.01 (89.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-4H]+, Rule of HR False" +119.033886 39.0 "Theoretical m/z 119.033886, Mass diff 0.034 (284.75 ppm), SMILES O=C(CO)C(O)CO, Annotation [C4H8O4-H]+, Rule of HR True" +126.007645 20.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P]+, Rule of HR False" +128.010408 30.0 "Theoretical m/z 128.010408, Mass diff 0.01 (81.32 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-6H]+, Rule of HR False" +129.018233 601.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-5H]+, Rule of HR True" +133.049533 469.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=C(C)C(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +136.999826 19.0 "Theoretical m/z 136.999826, Mass diff 0 (1.27 ppm), SMILES O=POCC(O)CO, Annotation [C3H9O4P-3H]+, Rule of HR True" +139.986914 18.0 "Theoretical m/z 139.986914, Mass diff 0.013 (93.47 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-2H]+, Rule of HR False" +142.002564 47.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=C(CO)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 30.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=C(CO)C(O)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +156.01822 42.0 "Theoretical m/z 156.01822, Mass diff 0.018 (116.79 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P]+, Rule of HR False" +157.026045 52.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +163.060108 34.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=C(CO)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +166.00256 10.0 "Theoretical m/z 166.00256, Mass diff 0.003 (15.42 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-4H]+, Rule of HR False" +168.01821 20.0 "Theoretical m/z 168.01821, Mass diff 0.018 (108.39 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-2H]+, Rule of HR False" +172.013123 37.0 "Theoretical m/z 172.013123, Mass diff 0.013 (76.3 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P]+, Rule of HR False" +179.055011 13.0 "Theoretical m/z 179.055011, Mass diff 0.055 (307.33 ppm), SMILES O=C(CO)C(O)C(O)C(O)CO, Annotation [C6H12O6-H]+, Rule of HR True" +180.062836 36.0 "Theoretical m/z 180.062836, Mass diff 0.063 (349.09 ppm), SMILES O=C(CO)C(O)C(O)C(O)CO, Annotation [C6H12O6]+, Rule of HR False" +189.018784 31.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 70.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +192.989654 29.0 "Theoretical m/z 192.989654, Mass diff 0.01 (53.61 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P-5H]+, Rule of HR True" +195.005304 41.0 "Theoretical m/z 195.005304, Mass diff 0.005 (27.2 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P-3H]+, Rule of HR True" +197.020954 15.0 "Theoretical m/z 197.020954, Mass diff 0.021 (106.36 ppm), SMILES O=CC(O)C(O)C(O)COP=O, Annotation [C5H11O6P-H]+, Rule of HR True" +202.023698 12.0 "Theoretical m/z 202.023698, Mass diff 0.024 (117.32 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P]+, Rule of HR False" +204.042259 67.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 65.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=C(C)C(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +211.000223 207.0 "Theoretical m/z 211.000223, Mass diff 0 (1.05 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)O, Annotation [C5H11O7P-3H]+, Rule of HR True" +215.031523 13.0 "Theoretical m/z 215.031523, Mass diff 0.032 (146.62 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)O, Annotation [C5H11O7P+H]+, Rule of HR True" +216.000311 26.0 "Theoretical m/z 216.000311, Mass diff 0 (0 ppm), Formula C14H3NP" +217.050084 809.0 "Theoretical m/z 217.050084, Mass diff 0.05 (0 ppm), Formula C12H9O4" +221.066128 13.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +225.015863 76.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 48.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-H]+, Rule of HR True" +230.018616 26.0 "Theoretical m/z 230.018616, Mass diff 0.019 (80.94 ppm), SMILES O=CC(O)C(O)C(O)COP(=O)(O)O, Annotation [C5H11O8P]+, Rule of HR False" +244.034257 20.0 "Theoretical m/z 244.034257, Mass diff 0.034 (140.4 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P]+, Rule of HR False" +245.042082 25.0 "Theoretical m/z 245.042082, Mass diff 0.042 (171.76 ppm), SMILES O=C(CO)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P+H]+, Rule of HR True" +253.050084 17.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +254.057909 18.0 "Theoretical m/z 254.057909, Mass diff 0.057 (0 ppm), Formula C15H10O4" +262.120509 38.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +268.037173 12.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 25.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +283.060648 15.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 24.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +298.084124 24.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 493.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +314.063782 46.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 1000.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 25.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +342.00113 10.0 "Theoretical m/z 342.00113, Mass diff 0.001 (0 ppm), Formula C22H4NO2Si" +343.999973 12.0 "Theoretical m/z 343.999973, Mass diff -0.001 (0 ppm), Formula C9H19NO2PSi5" +357.000796 124.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 11.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +373.000033 16.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +387.000427 78.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +403.000764 68.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +449.000458 11.0 "Theoretical m/z 449.000458, Mass diff 0 (0 ppm), Formula C15H21O5Si6" +459.000427 50.0 "Theoretical m/z 459.000427, Mass diff 0 (0 ppm), Formula C10H24O9PSi5" + +NAME: M000711_A233001-101-xxx_NA_2313,44_TRUE_VAR5_ALK_Mannose-6-phosphate (1MEOX) (6TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2313.44 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: VFRROHXSMXFLSN-UHFFFAOYSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) +SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 96 +70.004933 16.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=CCCO, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 21.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=CCCO, Annotation [C3H6O2-3H]+, Rule of HR True" +72.02058 112.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 33.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 73.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +80.973606 15.0 "Theoretical m/z 80.973606, Mass diff 0.026 (325.85 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +84.020578 13.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-6H]+, Rule of HR False" +85.028403 38.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +89.023319 312.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +96.968525 10.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +97.97635 12.0 "Theoretical m/z 97.97635, Mass diff 0.024 (241.33 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P]+, Rule of HR False" +98.984175 26.0 "Theoretical m/z 98.984175, Mass diff 0.016 (159.85 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P+H]+, Rule of HR True" +100.015499 58.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-4H]+, Rule of HR False" +101.023324 272.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 333.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 11.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +107.070272 11.0 "Theoretical m/z 107.070272, Mass diff 0.07 (656.75 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3+H]+, Rule of HR True" +110.984172 12.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 30.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +115.03897 47.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 133.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-4H]+, Rule of HR False" +119.033886 37.0 "Theoretical m/z 119.033886, Mass diff 0.034 (284.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-H]+, Rule of HR True" +126.007645 11.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P]+, Rule of HR False" +127.01547 20.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" +129.05462 452.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 190.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 357.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +137.080839 16.0 "Theoretical m/z 137.080839, Mass diff 0.081 (590.07 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4+H]+, Rule of HR True" +140.994739 17.0 "Theoretical m/z 140.994739, Mass diff 0.005 (37.31 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-H]+, Rule of HR True" +142.002564 17.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +143.010389 58.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 19.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCC(O)C(O)C(O)C, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 11.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 24.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +152.994745 12.0 "Theoretical m/z 152.994745, Mass diff 0.005 (34.35 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-3H]+, Rule of HR True" +155.010395 12.0 "Theoretical m/z 155.010395, Mass diff 0.01 (67.06 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-H]+, Rule of HR True" +157.026045 236.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 338.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 26.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +169.026035 24.0 "Theoretical m/z 169.026035, Mass diff 0.026 (154.05 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-H]+, Rule of HR True" +172.013123 19.0 "Theoretical m/z 172.013123, Mass diff 0.013 (76.3 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P]+, Rule of HR False" +173.020948 21.0 "Theoretical m/z 173.020948, Mass diff 0.021 (121.09 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P+H]+, Rule of HR True" +177.018784 10.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +181.070661 22.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6+H]+, Rule of HR True" +189.018784 52.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 74.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 38.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.005309 35.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +203.031523 12.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 87.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 83.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +210.028784 12.0 "Theoretical m/z 210.028784, Mass diff 0.029 (137.07 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-2H]+, Rule of HR False" +211.036609 205.0 "Theoretical m/z 211.036609, Mass diff 0.037 (173.5 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-H]+, Rule of HR True" +214.023688 10.0 "Theoretical m/z 214.023688, Mass diff 0.024 (110.69 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P-2H]+, Rule of HR False" +215.031513 19.0 "Theoretical m/z 215.031513, Mass diff 0.032 (146.57 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P-H]+, Rule of HR True" +217.047163 282.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +221.066128 16.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +225.015863 58.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 47.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-H]+, Rule of HR True" +229.047163 23.0 "Theoretical m/z 229.047163, Mass diff 0.047 (205.95 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P+H]+, Rule of HR True" +231.026432 22.0 "Theoretical m/z 231.026432, Mass diff 0.026 (114.42 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P-H]+, Rule of HR True" +241.050084 13.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.026432 38.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P-H]+, Rule of HR True" +246.052823 10.0 "Theoretical m/z 246.052823, Mass diff 0.052 (0 ppm), Formula C13H10O5" +247.060648 85.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +253.050084 15.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +259.060648 12.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +268.037173 18.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 22.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 14.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +283.060648 27.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 26.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +291.086863 14.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +298.084124 35.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 712.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 22.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +313.055957 17.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 37.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 356.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 12.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.045392 16.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +328.094688 15.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 52.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +341.000458 32.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +357.000796 330.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 10.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +369.061042 10.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +371.001189 11.0 "Theoretical m/z 371.001189, Mass diff 0.001 (0 ppm), Formula C20H7O6Si" +373.000033 28.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +385.000033 11.0 "Theoretical m/z 385.000033, Mass diff -0.001 (0 ppm), Formula C8H22O6PSi5" +386.000705 116.0 "Theoretical m/z 386.000705, Mass diff 0 (0 ppm), Formula C24H5NO3P" +387.000427 1000.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 43.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +403.000764 14.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +461.000458 13.0 "Theoretical m/z 461.000458, Mass diff 0 (0 ppm), Formula C16H21O5Si6" +471.000427 75.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" + +NAME: M000513_A233002-101-xxx_NA_2307,34_TRUE_VAR5_ALK_Glucose-6-phosphate (1MEOX) (6TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2307.34 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N +INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 20 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 106 +70.00493 37.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCCCO, Annotation [C3H8O2-6H]+, Rule of HR False" +72.02058 140.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.015494 42.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +77.023319 72.0 "Theoretical m/z 77.023319, Mass diff 0.023 (302.84 ppm), SMILES OCC(O)O, Annotation [C2H6O3-H]+, Rule of HR True" +81.981431 60.0 "Theoretical m/z 81.981431, Mass diff 0.019 (226.45 ppm), SMILES O=P(O)O, Annotation [H3O3P]+, Rule of HR False" +84.020578 22.0 "Theoretical m/z 84.020578, Mass diff 0.021 (244.98 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-6H]+, Rule of HR False" +85.028403 54.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 43.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCOCCO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 271.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +96.968525 20.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +98.984175 42.0 "Theoretical m/z 98.984175, Mass diff 0.016 (159.85 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P+H]+, Rule of HR True" +100.015497 73.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 269.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 235.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +105.018236 142.0 "Theoretical m/z 105.018236, Mass diff 0.018 (173.67 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-3H]+, Rule of HR True" +110.984172 21.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 43.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +114.031145 65.0 "Theoretical m/z 114.031145, Mass diff 0.031 (273.2 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-6H]+, Rule of HR False" +115.03897 71.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 127.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCCOC(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +119.033883 48.0 "Theoretical m/z 119.033883, Mass diff 0.034 (284.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-3H]+, Rule of HR True" +121.049533 19.0 "Theoretical m/z 121.049533, Mass diff 0.05 (409.37 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-H]+, Rule of HR True" +126.007645 15.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)(O)OCC, Annotation [C2H7O4P]+, Rule of HR False" +127.01547 28.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)(O)OCC, Annotation [C2H7O4P+H]+, Rule of HR True" +128.010414 32.0 "Theoretical m/z 128.010414, Mass diff 0.01 (81.36 ppm), SMILES OCCOCC(O)CO, Annotation [C5H12O4-8H]+, Rule of HR False" +129.018239 488.0 "Theoretical m/z 129.018239, Mass diff 0.018 (141.39 ppm), SMILES OCCOCC(O)CO, Annotation [C5H12O4-7H]+, Rule of HR True" +131.033883 232.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 388.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +137.044452 29.0 "Theoretical m/z 137.044452, Mass diff 0.044 (324.47 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-H]+, Rule of HR True" +140.994739 20.0 "Theoretical m/z 140.994739, Mass diff 0.005 (37.31 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-H]+, Rule of HR True" +142.002564 33.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +143.010389 76.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 50.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 16.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +151.060102 38.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5+H]+, Rule of HR True" +154.00257 12.0 "Theoretical m/z 154.00257, Mass diff 0.003 (16.69 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P-2H]+, Rule of HR False" +155.010395 16.0 "Theoretical m/z 155.010395, Mass diff 0.01 (67.06 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P-H]+, Rule of HR True" +156.01822 17.0 "Theoretical m/z 156.01822, Mass diff 0.018 (116.79 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P]+, Rule of HR False" +157.026045 244.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 567.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 39.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1OC(C)C(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +167.981823 12.0 "Theoretical m/z 167.981823, Mass diff 0.018 (108.2 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P-4H]+, Rule of HR False" +168.989648 26.0 "Theoretical m/z 168.989648, Mass diff 0.01 (61.25 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P-3H]+, Rule of HR True" +171.005298 20.0 "Theoretical m/z 171.005298, Mass diff 0.005 (30.98 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P-H]+, Rule of HR True" +173.020948 32.0 "Theoretical m/z 173.020948, Mass diff 0.021 (121.09 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P+H]+, Rule of HR True" +176.99474 13.0 "Theoretical m/z 176.99474, Mass diff 0.005 (29.72 ppm), SMILES O=POCCC(O)C(O)CO, Annotation [C5H13O5P-7H]+, Rule of HR True" +180.062836 11.0 "Theoretical m/z 180.062836, Mass diff 0.063 (349.09 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6]+, Rule of HR False" +181.070661 39.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6+H]+, Rule of HR True" +183.005304 14.0 "Theoretical m/z 183.005304, Mass diff 0.005 (28.98 ppm), SMILES O=P(O)(O)OCCC(O)CO, Annotation [C4H11O6P-3H]+, Rule of HR True" +186.028779 42.0 "Theoretical m/z 186.028779, Mass diff 0.029 (154.72 ppm), SMILES O=P(O)(O)OCCC(O)CO, Annotation [C4H11O6P]+, Rule of HR False" +189.018784 69.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 114.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +192.989659 61.0 "Theoretical m/z 192.989659, Mass diff 0.01 (53.58 ppm), SMILES O=POCCOC(O)C(O)CO, Annotation [C5H13O6P-7H]+, Rule of HR True" +195.005309 43.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=P(O)OCCC(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +203.031523 23.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCCOC(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 117.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 115.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=POCC1OCC(O)C(O)C1(O), Annotation [C6H13O6P-5H]+, Rule of HR True" +209.992388 22.0 "Theoretical m/z 209.992388, Mass diff 0.008 (36.25 ppm), SMILES O=P(O)OCCOC(O)C(O)CO, Annotation [C5H13O7P-6H]+, Rule of HR False" +211.000213 206.0 "Theoretical m/z 211.000213, Mass diff 0 (1.01 ppm), SMILES O=P(O)OCCOC(O)C(O)CO, Annotation [C5H13O7P-5H]+, Rule of HR True" +214.023688 11.0 "Theoretical m/z 214.023688, Mass diff 0.024 (110.69 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P-2H]+, Rule of HR False" +215.031513 26.0 "Theoretical m/z 215.031513, Mass diff 0.032 (146.57 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P-H]+, Rule of HR True" +216.039338 41.0 "Theoretical m/z 216.039338, Mass diff 0.039 (182.12 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P]+, Rule of HR False" +217.047163 311.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +221.066128 79.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +225.015863 77.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=POCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 52.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=POCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O7P-H]+, Rule of HR True" +230.018607 37.0 "Theoretical m/z 230.018607, Mass diff 0.019 (80.9 ppm), SMILES O=P(O)(O)OCCOC(O)C(O)CO, Annotation [C5H13O8P-2H]+, Rule of HR False" +231.026432 49.0 "Theoretical m/z 231.026432, Mass diff 0.026 (114.42 ppm), SMILES O=P(O)(O)OCCOC(O)C(O)CO, Annotation [C5H13O8P-H]+, Rule of HR True" +234.125594 14.0 "Theoretical m/z 234.125594, Mass diff 0.125 (0 ppm), Formula C14H18O3" +241.050084 12.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.026432 36.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=P(O)OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O8P-H]+, Rule of HR True" +246.049912 18.0 "Theoretical m/z 246.049912, Mass diff 0.05 (202.9 ppm), SMILES O=P(O)(O)OCCC(O)C(O)C(O)CO, Annotation [C6H15O8P]+, Rule of HR False" +247.057737 134.0 "Theoretical m/z 247.057737, Mass diff 0.058 (233.75 ppm), SMILES O=P(O)(O)OCCC(O)C(O)C(O)CO, Annotation [C6H15O8P+H]+, Rule of HR True" +253.050084 22.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +255.029348 10.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +259.060648 10.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +260.029176 12.0 "Theoretical m/z 260.029176, Mass diff 0.029 (112.21 ppm), SMILES O=P(O)(O)OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O9P]+, Rule of HR False" +262.120509 13.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +268.037173 19.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 32.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 26.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +283.060648 41.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 30.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +291.086863 17.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +298.084124 32.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 815.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 28.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +305.066128 18.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +313.055957 20.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 55.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 361.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 15.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.045392 16.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +328.094688 18.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 102.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +341.000458 52.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +357.000796 331.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +364.001099 19.0 "Theoretical m/z 364.001099, Mass diff 0.001 (0 ppm), Formula C18H7NO6P" +369.061042 13.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +373.000033 23.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +376.001099 10.0 "Theoretical m/z 376.001099, Mass diff 0.001 (0 ppm), Formula C19H7NO6P" +386.000705 116.0 "Theoretical m/z 386.000705, Mass diff 0 (0 ppm), Formula C24H5NO3P" +387.000427 1000.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 56.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +403.000764 16.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +471.000427 105.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" + +NAME: M000712_A235001-101-xxx_NA_2416,46_TRUE_VAR5_ALK_Galactose-6-phosphate (1MEOX) (6TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2416.46 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: VFRROHXSMXFLSN-KCDKBNATSA-N +INCHI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1 +SMILES: C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 220 +70.004933 59.0 "Theoretical m/z 70.004933, Mass diff 0.005 (70.47 ppm), SMILES O=CCCO, Annotation [C3H6O2-4H]+, Rule of HR False" +71.012758 91.0 "Theoretical m/z 71.012758, Mass diff 0.013 (179.68 ppm), SMILES O=CCCO, Annotation [C3H6O2-3H]+, Rule of HR True" +72.02058 210.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCC(O)C, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 74.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCC(O)C, Annotation [C3H8O2]+, Rule of HR False" +77.059706 145.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCC(O)C, Annotation [C3H8O2+H]+, Rule of HR True" +78.957956 72.0 "Theoretical m/z 78.957956, Mass diff 0.042 (532.21 ppm), SMILES O=P(O)O, Annotation [H3O3P-3H]+, Rule of HR True" +80.973606 63.0 "Theoretical m/z 80.973606, Mass diff 0.026 (325.85 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" +82.989256 64.0 "Theoretical m/z 82.989256, Mass diff 0.011 (129.45 ppm), SMILES O=P(O)O, Annotation [H3O3P+H]+, Rule of HR True" +85.028403 89.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.044053 69.0 "Theoretical m/z 87.044053, Mass diff 0.044 (506.36 ppm), SMILES OC(C)C(O)C, Annotation [C4H10O2-3H]+, Rule of HR True" +89.023319 225.0 "Theoretical m/z 89.023319, Mass diff 0.023 (262.01 ppm), SMILES O=CC(O)CO, Annotation [C3H6O3-H]+, Rule of HR True" +91.965786 35.0 "Theoretical m/z 91.965786, Mass diff 0.034 (371.89 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-4H]+, Rule of HR False" +94.989261 31.0 "Theoretical m/z 94.989261, Mass diff 0.011 (113.04 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True" +96.968525 56.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +98.984175 86.0 "Theoretical m/z 98.984175, Mass diff 0.016 (159.85 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P+H]+, Rule of HR True" +101.023324 345.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES O=CCC(O)CO, Annotation [C4H8O3-3H]+, Rule of HR True" +103.038972 373.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-3H]+, Rule of HR True" +106.062447 37.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3]+, Rule of HR False" +107.070272 45.0 "Theoretical m/z 107.070272, Mass diff 0.07 (656.75 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3+H]+, Rule of HR True" +109.004909 17.0 "Theoretical m/z 109.004909, Mass diff 0.005 (45.04 ppm), SMILES O=POCCO, Annotation [C2H7O3P-H]+, Rule of HR True" +110.984172 40.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 72.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +115.03897 120.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.046795 187.0 "Theoretical m/z 116.046795, Mass diff 0.047 (403.41 ppm), SMILES OC(C)C(O)C(O)C, Annotation [C5H12O3-4H]+, Rule of HR False" +119.033886 81.0 "Theoretical m/z 119.033886, Mass diff 0.034 (284.75 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4-H]+, Rule of HR True" +121.049536 41.0 "Theoretical m/z 121.049536, Mass diff 0.05 (409.39 ppm), SMILES O=CC(O)C(O)CO, Annotation [C4H8O4+H]+, Rule of HR True" +122.98417 22.0 "Theoretical m/z 122.98417, Mass diff 0.016 (128.7 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True" +124.99982 27.0 "Theoretical m/z 124.99982, Mass diff 0 (1.44 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True" +126.007645 30.0 "Theoretical m/z 126.007645, Mass diff 0.008 (60.68 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P]+, Rule of HR False" +127.01547 59.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" +129.05462 552.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES O=CCCC(O)C(O)C, Annotation [C6H12O3-3H]+, Rule of HR True" +131.033883 313.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 501.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES O=CCC(O)C(O)CO, Annotation [C5H10O4-H]+, Rule of HR True" +136.073014 18.0 "Theoretical m/z 136.073014, Mass diff 0.073 (536.87 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4]+, Rule of HR False" +137.080839 58.0 "Theoretical m/z 137.080839, Mass diff 0.081 (590.07 ppm), SMILES OCC(O)C(O)C(O)C, Annotation [C5H12O4+H]+, Rule of HR True" +139.015476 27.0 "Theoretical m/z 139.015476, Mass diff 0.015 (111.34 ppm), SMILES O=POCC(O)CO, Annotation [C3H9O4P-H]+, Rule of HR True" +140.994739 42.0 "Theoretical m/z 140.994739, Mass diff 0.005 (37.31 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-H]+, Rule of HR True" +143.010389 215.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 83.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES O=CCC(O)C(O)C(O)C, Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 39.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5]+, Rule of HR False" +151.060102 66.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES O=CC(O)C(O)C(O)CO, Annotation [C5H10O5+H]+, Rule of HR True" +152.994745 41.0 "Theoretical m/z 152.994745, Mass diff 0.005 (34.35 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-3H]+, Rule of HR True" +155.010395 30.0 "Theoretical m/z 155.010395, Mass diff 0.01 (67.06 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P-H]+, Rule of HR True" +156.01822 30.0 "Theoretical m/z 156.01822, Mass diff 0.018 (116.79 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P]+, Rule of HR False" +157.026045 236.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)OCC(O)CO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 133.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES O=CCC(O)C(O)C(O)CO, Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 53.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)C, Annotation [C6H12O5-H]+, Rule of HR True" +165.075758 32.0 "Theoretical m/z 165.075758, Mass diff 0.076 (459.14 ppm), SMILES O=CC(O)C(O)C(O)C(O)C, Annotation [C6H12O5+H]+, Rule of HR True" +167.010385 28.0 "Theoretical m/z 167.010385, Mass diff 0.01 (62.18 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-3H]+, Rule of HR True" +169.026035 92.0 "Theoretical m/z 169.026035, Mass diff 0.026 (154.05 ppm), SMILES O=POCC(O)C(O)CO, Annotation [C4H11O5P-H]+, Rule of HR True" +171.005298 40.0 "Theoretical m/z 171.005298, Mass diff 0.005 (30.98 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P-H]+, Rule of HR True" +173.020948 36.0 "Theoretical m/z 173.020948, Mass diff 0.021 (121.09 ppm), SMILES O=P(O)(O)OCC(O)CO, Annotation [C3H9O6P+H]+, Rule of HR True" +175.039519 32.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +177.018784 52.0 "Theoretical m/z 177.018784, Mass diff 0.018 (0 ppm), Formula C9H5O4" +179.055011 31.0 "Theoretical m/z 179.055011, Mass diff 0.055 (307.33 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6-H]+, Rule of HR True" +181.070661 71.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES O=CC(O)C(O)C(O)C(O)CO, Annotation [C6H12O6+H]+, Rule of HR True" +183.005304 31.0 "Theoretical m/z 183.005304, Mass diff 0.005 (28.98 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P-3H]+, Rule of HR True" +186.028779 20.0 "Theoretical m/z 186.028779, Mass diff 0.029 (154.72 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P]+, Rule of HR False" +187.036604 23.0 "Theoretical m/z 187.036604, Mass diff 0.037 (195.74 ppm), SMILES O=P(O)OCC(O)C(O)CO, Annotation [C4H11O6P+H]+, Rule of HR True" +188.032088 29.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 120.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 143.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +193.013698 82.0 "Theoretical m/z 193.013698, Mass diff 0.013 (0 ppm), Formula C9H5O5" +195.005309 70.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +197.020959 59.0 "Theoretical m/z 197.020959, Mass diff 0.021 (106.39 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-3H]+, Rule of HR True" +199.036609 32.0 "Theoretical m/z 199.036609, Mass diff 0.037 (183.97 ppm), SMILES O=POCC(O)C(O)C(O)CO, Annotation [C5H13O6P-H]+, Rule of HR True" +201.015873 28.0 "Theoretical m/z 201.015873, Mass diff 0.016 (78.97 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P-H]+, Rule of HR True" +203.031523 47.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCC(O)C(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 161.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 147.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-5H]+, Rule of HR True" +210.028784 32.0 "Theoretical m/z 210.028784, Mass diff 0.029 (137.07 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-2H]+, Rule of HR False" +211.036609 261.0 "Theoretical m/z 211.036609, Mass diff 0.037 (173.5 ppm), SMILES O=CCC(O)C(O)C(O)COP=O, Annotation [C6H13O6P-H]+, Rule of HR True" +214.023688 12.0 "Theoretical m/z 214.023688, Mass diff 0.024 (110.69 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P-2H]+, Rule of HR False" +215.031513 35.0 "Theoretical m/z 215.031513, Mass diff 0.032 (146.57 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P-H]+, Rule of HR True" +217.047163 366.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +220.037173 75.0 "Theoretical m/z 220.037173, Mass diff 0.037 (0 ppm), Formula C11H8O5" +221.066128 79.0 "Theoretical m/z 221.066128, Mass diff 0.066 (0 ppm), Formula C8H13O7" +223.039519 25.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +225.015863 89.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 93.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P-H]+, Rule of HR True" +229.047163 51.0 "Theoretical m/z 229.047163, Mass diff 0.047 (205.95 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP=O, Annotation [C6H13O7P+H]+, Rule of HR True" +230.018607 58.0 "Theoretical m/z 230.018607, Mass diff 0.019 (80.9 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P-2H]+, Rule of HR False" +233.042082 36.0 "Theoretical m/z 233.042082, Mass diff 0.042 (180.61 ppm), SMILES O=P(O)(O)OCC(O)C(O)C(O)CO, Annotation [C5H13O8P+H]+, Rule of HR True" +239.034434 14.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +240.042259 19.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +241.050084 26.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.026432 53.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P-H]+, Rule of HR True" +245.042082 38.0 "Theoretical m/z 245.042082, Mass diff 0.042 (171.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)O, Annotation [C6H13O8P+H]+, Rule of HR True" +247.060648 223.0 "Theoretical m/z 247.060648, Mass diff 0.06 (0 ppm), Formula C13H11O5" +249.999595 19.0 "Theoretical m/z 249.999595, Mass diff -0.001 (0 ppm), Formula C8H12NOSi4" +251.107205 24.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.050084 44.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +255.029348 24.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +256.037173 24.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +258.052823 12.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +259.060648 47.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +261.037001 18.0 "Theoretical m/z 261.037001, Mass diff 0.037 (141.76 ppm), SMILES O=CC(O)C(O)C(O)C(O)COP(=O)(O)O, Annotation [C6H13O9P+H]+, Rule of HR True" +264.000398 10.0 "Theoretical m/z 264.000398, Mass diff 0 (0 ppm), Formula C4H18NOSi6" +265.050084 10.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +266.057909 18.0 "Theoretical m/z 266.057909, Mass diff 0.057 (0 ppm), Formula C16H10O4" +268.037173 18.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 46.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +271.045392 29.0 "Theoretical m/z 271.045392, Mass diff 0.045 (0 ppm), Formula C11H11O8" +273.039913 25.0 "Theoretical m/z 273.039913, Mass diff 0.039 (0 ppm), Formula C14H9O6" +275.055563 19.0 "Theoretical m/z 275.055563, Mass diff 0.055 (0 ppm), Formula C14H11O6" +276.099774 24.0 "Theoretical m/z 276.099774, Mass diff 0.099 (0 ppm), Formula C15H16O5" +277.050084 33.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +280.073559 10.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +281.044998 14.0 "Theoretical m/z 281.044998, Mass diff 0.044 (0 ppm), Formula C16H9O5" +282.052823 19.0 "Theoretical m/z 282.052823, Mass diff 0.052 (0 ppm), Formula C16H10O5" +283.060648 52.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 53.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +288.027003 15.0 "Theoretical m/z 288.027003, Mass diff 0.026 (0 ppm), Formula C14H8O7" +289.034828 20.0 "Theoretical m/z 289.034828, Mass diff 0.034 (0 ppm), Formula C14H9O7" +290.063782 24.0 "Theoretical m/z 290.063782, Mass diff 0.063 (0 ppm), Formula C11H14O9" +291.086863 46.0 "Theoretical m/z 291.086863, Mass diff 0.086 (0 ppm), Formula C15H15O6" +292.131074 48.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +295.024263 14.0 "Theoretical m/z 295.024263, Mass diff 0.024 (0 ppm), Formula C16H7O6" +296.032088 14.0 "Theoretical m/z 296.032088, Mass diff 0.032 (0 ppm), Formula C16H8O6" +297.039913 19.0 "Theoretical m/z 297.039913, Mass diff 0.039 (0 ppm), Formula C16H9O6" +298.084124 84.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 1000.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 33.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +304.021917 16.0 "Theoretical m/z 304.021917, Mass diff 0.021 (0 ppm), Formula C14H8O8" +305.066128 56.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +307.118163 39.0 "Theoretical m/z 307.118163, Mass diff 0.118 (0 ppm), Formula C16H19O6" +312.048132 14.0 "Theoretical m/z 312.048132, Mass diff 0.048 (0 ppm), Formula C13H12O9" +313.055957 33.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 125.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 431.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 22.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +319.999973 22.0 "Theoretical m/z 319.999973, Mass diff -0.001 (0 ppm), Formula C7H19NO2PSi5" +327.071607 23.0 "Theoretical m/z 327.071607, Mass diff 0.071 (0 ppm), Formula C14H15O9" +328.094688 35.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 24.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +331.999973 26.0 "Theoretical m/z 331.999973, Mass diff -0.001 (0 ppm), Formula C8H19NO2PSi5" +333.000796 110.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" +336.048132 22.0 "Theoretical m/z 336.048132, Mass diff 0.048 (0 ppm), Formula C15H12O9" +338.042653 15.0 "Theoretical m/z 338.042653, Mass diff 0.042 (0 ppm), Formula C18H10O7" +340.079432 23.0 "Theoretical m/z 340.079432, Mass diff 0.079 (0 ppm), Formula C15H16O9" +341.000458 54.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +343.999973 24.0 "Theoretical m/z 343.999973, Mass diff -0.001 (0 ppm), Formula C9H19NO2PSi5" +345.061042 25.0 "Theoretical m/z 345.061042, Mass diff 0.06 (0 ppm), Formula C17H13O8" +348.000398 10.0 "Theoretical m/z 348.000398, Mass diff 0 (0 ppm), Formula C11H18NOSi6" +349.000033 18.0 "Theoretical m/z 349.000033, Mass diff -0.001 (0 ppm), Formula C5H22O6PSi5" +350.000705 20.0 "Theoretical m/z 350.000705, Mass diff 0 (0 ppm), Formula C21H5NO3P" +353.066128 10.0 "Theoretical m/z 353.066128, Mass diff 0.066 (0 ppm), Formula C19H13O7" +354.00113 10.0 "Theoretical m/z 354.00113, Mass diff 0.001 (0 ppm), Formula C23H4NO2Si" +355.000764 19.0 "Theoretical m/z 355.000764, Mass diff 0 (0 ppm), Formula C17H8O7P" +355.999973 40.0 "Theoretical m/z 355.999973, Mass diff -0.001 (0 ppm), Formula C10H19NO2PSi5" +357.000796 315.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +360.000398 27.0 "Theoretical m/z 360.000398, Mass diff 0 (0 ppm), Formula C12H18NOSi6" +361.092343 28.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" +364.001099 14.0 "Theoretical m/z 364.001099, Mass diff 0.001 (0 ppm), Formula C18H7NO6P" +367.081778 14.0 "Theoretical m/z 367.081778, Mass diff 0.081 (0 ppm), Formula C20H15O7" +369.061042 26.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +370.068867 31.0 "Theoretical m/z 370.068867, Mass diff 0.068 (0 ppm), Formula C19H14O8" +373.000033 36.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +376.001099 16.0 "Theoretical m/z 376.001099, Mass diff 0.001 (0 ppm), Formula C19H7NO6P" +379.081778 15.0 "Theoretical m/z 379.081778, Mass diff 0.081 (0 ppm), Formula C21H15O7" +379.999973 19.0 "Theoretical m/z 379.999973, Mass diff -0.001 (0 ppm), Formula C12H19NO2PSi5" +384.000398 28.0 "Theoretical m/z 384.000398, Mass diff 0 (0 ppm), Formula C14H18NOSi6" +386.000705 165.0 "Theoretical m/z 386.000705, Mass diff 0 (0 ppm), Formula C24H5NO3P" +387.000427 814.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 63.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +393.001205 20.0 "Theoretical m/z 393.001205, Mass diff 0.001 (0 ppm), Formula C25H9Si3" +394.000367 28.0 "Theoretical m/z 394.000367, Mass diff 0 (0 ppm), Formula C9H21NO5PSi5" +396.000398 23.0 "Theoretical m/z 396.000398, Mass diff 0 (0 ppm), Formula C15H18NOSi6" +397.092343 28.0 "Theoretical m/z 397.092343, Mass diff 0.092 (0 ppm), Formula C21H17O8" +405.001567 11.0 "Theoretical m/z 405.001567, Mass diff 0.001 (0 ppm), Formula C16H14O7PSi2" +407.001189 24.0 "Theoretical m/z 407.001189, Mass diff 0.001 (0 ppm), Formula C23H7O6Si" +409.000033 14.0 "Theoretical m/z 409.000033, Mass diff -0.001 (0 ppm), Formula C10H22O6PSi5" +410.000383 18.0 "Theoretical m/z 410.000383, Mass diff 0 (0 ppm), Formula C13H16NO7Si4" +411.000427 18.0 "Theoretical m/z 411.000427, Mass diff 0 (0 ppm), Formula C6H24O9PSi5" +413.087257 18.0 "Theoretical m/z 413.087257, Mass diff 0.087 (0 ppm), Formula C21H17O9" +415.102907 11.0 "Theoretical m/z 415.102907, Mass diff 0.102 (0 ppm), Formula C21H19O9" +417.001567 14.0 "Theoretical m/z 417.001567, Mass diff 0.001 (0 ppm), Formula C17H14O7PSi2" +423.000427 15.0 "Theoretical m/z 423.000427, Mass diff 0 (0 ppm), Formula C7H24O9PSi5" +425.000458 18.0 "Theoretical m/z 425.000458, Mass diff 0 (0 ppm), Formula C13H21O5Si6" +426.001492 18.0 "Theoretical m/z 426.001492, Mass diff 0.001 (0 ppm), Formula C19H9NO9P" +429.001567 28.0 "Theoretical m/z 429.001567, Mass diff 0.001 (0 ppm), Formula C18H14O7PSi2" +431.134207 10.0 "Theoretical m/z 431.134207, Mass diff 0.134 (0 ppm), Formula C22H23O9" +432.000398 14.0 "Theoretical m/z 432.000398, Mass diff 0 (0 ppm), Formula C18H18NOSi6" +433.149857 23.0 "Theoretical m/z 433.149857, Mass diff 0.149 (0 ppm), Formula C22H25O9" +435.000427 20.0 "Theoretical m/z 435.000427, Mass diff 0 (0 ppm), Formula C8H24O9PSi5" +438.001492 14.0 "Theoretical m/z 438.001492, Mass diff 0.001 (0 ppm), Formula C20H9NO9P" +442.000367 14.0 "Theoretical m/z 442.000367, Mass diff 0 (0 ppm), Formula C13H21NO5PSi5" +444.000398 19.0 "Theoretical m/z 444.000398, Mass diff 0 (0 ppm), Formula C19H18NOSi6" +446.000383 14.0 "Theoretical m/z 446.000383, Mass diff 0 (0 ppm), Formula C16H16NO7Si4" +447.000427 19.0 "Theoretical m/z 447.000427, Mass diff 0 (0 ppm), Formula C9H24O9PSi5" +448.001099 19.0 "Theoretical m/z 448.001099, Mass diff 0.001 (0 ppm), Formula C25H7NO6P" +450.001492 10.0 "Theoretical m/z 450.001492, Mass diff 0.001 (0 ppm), Formula C21H9NO9P" +451.000764 13.0 "Theoretical m/z 451.000764, Mass diff 0 (0 ppm), Formula C25H8O7P" +454.000367 18.0 "Theoretical m/z 454.000367, Mass diff 0 (0 ppm), Formula C14H21NO5PSi5" +458.000383 10.0 "Theoretical m/z 458.000383, Mass diff 0 (0 ppm), Formula C17H16NO7Si4" +459.000427 17.0 "Theoretical m/z 459.000427, Mass diff 0 (0 ppm), Formula C10H24O9PSi5" +460.001186 18.0 "Theoretical m/z 460.001186, Mass diff 0.001 (0 ppm), Formula C12H22NO7Si6" +463.000852 15.0 "Theoretical m/z 463.000852, Mass diff 0 (0 ppm), Formula C12H23O8Si6" +463.999973 19.0 "Theoretical m/z 463.999973, Mass diff -0.001 (0 ppm), Formula C19H19NO2PSi5" +466.000367 14.0 "Theoretical m/z 466.000367, Mass diff 0 (0 ppm), Formula C15H21NO5PSi5" +466.999639 14.0 "Theoretical m/z 466.999639, Mass diff -0.001 (0 ppm), Formula C19H20O3PSi5" +470.000383 25.0 "Theoretical m/z 470.000383, Mass diff 0 (0 ppm), Formula C18H16NO7Si4" +471.000427 65.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" +474.001492 15.0 "Theoretical m/z 474.001492, Mass diff 0.001 (0 ppm), Formula C23H9NO9P" +482.000383 14.0 "Theoretical m/z 482.000383, Mass diff 0 (0 ppm), Formula C19H16NO7Si4" +483.000427 14.0 "Theoretical m/z 483.000427, Mass diff 0 (0 ppm), Formula C12H24O9PSi5" +484.001186 14.0 "Theoretical m/z 484.001186, Mass diff 0.001 (0 ppm), Formula C14H22NO7Si6" +487.999973 14.0 "Theoretical m/z 487.999973, Mass diff -0.001 (0 ppm), Formula C21H19NO2PSi5" +495.000427 14.0 "Theoretical m/z 495.000427, Mass diff 0 (0 ppm), Formula C13H24O9PSi5" +517.000033 14.0 "Theoretical m/z 517.000033, Mass diff -0.001 (0 ppm), Formula C19H22O6PSi5" +520.001186 14.0 "Theoretical m/z 520.001186, Mass diff 0.001 (0 ppm), Formula C17H22NO7Si6" +521.000458 14.0 "Theoretical m/z 521.000458, Mass diff 0 (0 ppm), Formula C21H21O5Si6" +526.999639 14.0 "Theoretical m/z 526.999639, Mass diff -0.001 (0 ppm), Formula C24H20O3PSi5" +533.000458 14.0 "Theoretical m/z 533.000458, Mass diff 0 (0 ppm), Formula C22H21O5Si6" +538.999639 14.0 "Theoretical m/z 538.999639, Mass diff -0.001 (0 ppm), Formula C25H20O3PSi5" +542.000383 18.0 "Theoretical m/z 542.000383, Mass diff 0 (0 ppm), Formula C24H16NO7Si4" +547.000852 14.0 "Theoretical m/z 547.000852, Mass diff 0 (0 ppm), Formula C19H23O8Si6" +560.002296 14.0 "Theoretical m/z 560.002296, Mass diff 0.002 (0 ppm), Formula C25H15NO9PSi2" +562.000367 10.0 "Theoretical m/z 562.000367, Mass diff 0 (0 ppm), Formula C23H21NO5PSi5" +563.002371 10.0 "Theoretical m/z 563.002371, Mass diff 0.002 (0 ppm), Formula C24H20O7PSi4" + +NAME: M000513_A235002-101-xxx_NA_2328,97_TRUE_VAR5_ALK_Glucose-6-phosphate (1MEOX) (6TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2328.97 +PRECURSORMZ: 722.274451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H64NO9PSi6 +INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N +INCHI: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 16 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 92 +76.015494 37.0 "Theoretical m/z 76.015494, Mass diff 0.015 (203.87 ppm), SMILES OCC(O)O, Annotation [C2H6O3-2H]+, Rule of HR False" +85.028403 47.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 30.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCOCCO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 306.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +96.968525 28.0 "Theoretical m/z 96.968525, Mass diff 0.031 (324.49 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P-H]+, Rule of HR True" +98.984175 34.0 "Theoretical m/z 98.984175, Mass diff 0.016 (159.85 ppm), SMILES O=P(O)(O)O, Annotation [H3O4P+H]+, Rule of HR True" +100.015497 56.0 "Theoretical m/z 100.015497, Mass diff 0.016 (154.97 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-6H]+, Rule of HR False" +101.023322 243.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 356.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +106.026061 24.0 "Theoretical m/z 106.026061, Mass diff 0.026 (245.85 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4-2H]+, Rule of HR False" +110.984172 24.0 "Theoretical m/z 110.984172, Mass diff 0.016 (142.59 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P-H]+, Rule of HR True" +112.999823 38.0 "Theoretical m/z 112.999823, Mass diff 0 (1.57 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" +115.03897 58.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCC(O)C(O)CC, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 133.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCCOC(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +119.033883 50.0 "Theoretical m/z 119.033883, Mass diff 0.034 (284.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-3H]+, Rule of HR True" +121.049533 22.0 "Theoretical m/z 121.049533, Mass diff 0.05 (409.37 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-H]+, Rule of HR True" +127.01547 29.0 "Theoretical m/z 127.01547, Mass diff 0.015 (121.81 ppm), SMILES O=P(O)(O)OCC, Annotation [C2H7O4P+H]+, Rule of HR True" +129.018239 438.0 "Theoretical m/z 129.018239, Mass diff 0.018 (141.39 ppm), SMILES OCCOCC(O)CO, Annotation [C5H12O4-7H]+, Rule of HR True" +131.033883 217.0 "Theoretical m/z 131.033883, Mass diff 0.034 (258.65 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-3H]+, Rule of HR True" +133.049533 347.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +136.036627 15.0 "Theoretical m/z 136.036627, Mass diff 0.037 (269.32 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-2H]+, Rule of HR False" +137.044452 29.0 "Theoretical m/z 137.044452, Mass diff 0.044 (324.47 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5-H]+, Rule of HR True" +140.994739 18.0 "Theoretical m/z 140.994739, Mass diff 0.005 (37.31 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P-H]+, Rule of HR True" +142.002564 23.0 "Theoretical m/z 142.002564, Mass diff 0.003 (18.06 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P]+, Rule of HR False" +143.010389 62.0 "Theoretical m/z 143.010389, Mass diff 0.01 (72.65 ppm), SMILES O=P(O)(O)OCCO, Annotation [C2H7O5P+H]+, Rule of HR True" +145.049539 31.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OC1COC(C)C(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 18.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +151.060102 40.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5+H]+, Rule of HR True" +152.994745 16.0 "Theoretical m/z 152.994745, Mass diff 0.005 (34.35 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P-3H]+, Rule of HR True" +154.00257 16.0 "Theoretical m/z 154.00257, Mass diff 0.003 (16.69 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P-2H]+, Rule of HR False" +157.026045 216.0 "Theoretical m/z 157.026045, Mass diff 0.026 (165.89 ppm), SMILES O=P(O)(O)OCCCO, Annotation [C3H9O5P+H]+, Rule of HR True" +160.036633 233.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-4H]+, Rule of HR False" +163.060108 39.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OC1OC(C)C(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +168.989648 37.0 "Theoretical m/z 168.989648, Mass diff 0.01 (61.25 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P-3H]+, Rule of HR True" +172.013123 24.0 "Theoretical m/z 172.013123, Mass diff 0.013 (76.3 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P]+, Rule of HR False" +173.020948 24.0 "Theoretical m/z 173.020948, Mass diff 0.021 (121.09 ppm), SMILES O=P(O)(O)OCCOCO, Annotation [C3H9O6P+H]+, Rule of HR True" +175.039519 17.0 "Theoretical m/z 175.039519, Mass diff 0.039 (0 ppm), Formula C10H7O3" +176.99474 16.0 "Theoretical m/z 176.99474, Mass diff 0.005 (29.72 ppm), SMILES O=POCCC(O)C(O)CO, Annotation [C5H13O5P-7H]+, Rule of HR True" +180.062836 14.0 "Theoretical m/z 180.062836, Mass diff 0.063 (349.09 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6]+, Rule of HR False" +181.070661 35.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6+H]+, Rule of HR True" +183.005304 15.0 "Theoretical m/z 183.005304, Mass diff 0.005 (28.98 ppm), SMILES O=P(O)(O)OCCC(O)CO, Annotation [C4H11O6P-3H]+, Rule of HR True" +186.028779 16.0 "Theoretical m/z 186.028779, Mass diff 0.029 (154.72 ppm), SMILES O=P(O)(O)OCCC(O)CO, Annotation [C4H11O6P]+, Rule of HR False" +188.032088 13.0 "Theoretical m/z 188.032088, Mass diff 0.032 (0 ppm), Formula C7H8O6" +189.018784 59.0 "Theoretical m/z 189.018784, Mass diff 0.018 (0 ppm), Formula C10H5O4" +191.034434 88.0 "Theoretical m/z 191.034434, Mass diff 0.034 (0 ppm), Formula C10H7O4" +192.989659 50.0 "Theoretical m/z 192.989659, Mass diff 0.01 (53.58 ppm), SMILES O=POCCOC(O)C(O)CO, Annotation [C5H13O6P-7H]+, Rule of HR True" +195.005309 37.0 "Theoretical m/z 195.005309, Mass diff 0.005 (27.23 ppm), SMILES O=P(O)OCCC(O)C(O)CO, Annotation [C5H13O6P-5H]+, Rule of HR True" +201.015873 16.0 "Theoretical m/z 201.015873, Mass diff 0.016 (78.97 ppm), SMILES O=P(O)(O)OCCOC(O)CO, Annotation [C4H11O7P-H]+, Rule of HR True" +203.031523 29.0 "Theoretical m/z 203.031523, Mass diff 0.032 (155.28 ppm), SMILES O=P(O)(O)OCCOC(O)CO, Annotation [C4H11O7P+H]+, Rule of HR True" +204.042259 92.0 "Theoretical m/z 204.042259, Mass diff 0.042 (0 ppm), Formula C11H8O4" +207.005309 77.0 "Theoretical m/z 207.005309, Mass diff 0.005 (25.65 ppm), SMILES O=POCC1OCC(O)C(O)C1(O), Annotation [C6H13O6P-5H]+, Rule of HR True" +211.000213 193.0 "Theoretical m/z 211.000213, Mass diff 0 (1.01 ppm), SMILES O=P(O)OCCOC(O)C(O)CO, Annotation [C5H13O7P-5H]+, Rule of HR True" +214.023688 13.0 "Theoretical m/z 214.023688, Mass diff 0.024 (110.69 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P-2H]+, Rule of HR False" +215.031513 21.0 "Theoretical m/z 215.031513, Mass diff 0.032 (146.57 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P-H]+, Rule of HR True" +217.047163 259.0 "Theoretical m/z 217.047163, Mass diff 0.047 (217.34 ppm), SMILES O=P(O)(O)OCCC(O)C(O)CO, Annotation [C5H13O7P+H]+, Rule of HR True" +225.015863 69.0 "Theoretical m/z 225.015863, Mass diff 0.016 (70.5 ppm), SMILES O=POCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O7P-3H]+, Rule of HR True" +227.031513 49.0 "Theoretical m/z 227.031513, Mass diff 0.032 (138.82 ppm), SMILES O=POCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O7P-H]+, Rule of HR True" +230.018607 32.0 "Theoretical m/z 230.018607, Mass diff 0.019 (80.9 ppm), SMILES O=P(O)(O)OCCOC(O)C(O)CO, Annotation [C5H13O8P-2H]+, Rule of HR False" +231.026432 32.0 "Theoretical m/z 231.026432, Mass diff 0.026 (114.42 ppm), SMILES O=P(O)(O)OCCOC(O)C(O)CO, Annotation [C5H13O8P-H]+, Rule of HR True" +233.042082 12.0 "Theoretical m/z 233.042082, Mass diff 0.042 (180.61 ppm), SMILES O=P(O)(O)OCCOC(O)C(O)CO, Annotation [C5H13O8P+H]+, Rule of HR True" +241.050084 12.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.026432 37.0 "Theoretical m/z 243.026432, Mass diff 0.026 (108.77 ppm), SMILES O=P(O)OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H13O8P-H]+, Rule of HR True" +247.057737 116.0 "Theoretical m/z 247.057737, Mass diff 0.058 (233.75 ppm), SMILES O=P(O)(O)OCCC(O)C(O)C(O)CO, Annotation [C6H15O8P+H]+, Rule of HR True" +253.050084 23.0 "Theoretical m/z 253.050084, Mass diff 0.05 (0 ppm), Formula C15H9O4" +259.060648 15.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +268.037173 17.0 "Theoretical m/z 268.037173, Mass diff 0.037 (0 ppm), Formula C15H8O5" +269.044998 25.0 "Theoretical m/z 269.044998, Mass diff 0.044 (0 ppm), Formula C15H9O5" +274.047738 16.0 "Theoretical m/z 274.047738, Mass diff 0.047 (0 ppm), Formula C14H10O6" +283.060648 32.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 25.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +292.131074 10.0 "Theoretical m/z 292.131074, Mass diff 0.131 (0 ppm), Formula C16H20O5" +298.084124 36.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +299.055563 764.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +302.042653 23.0 "Theoretical m/z 302.042653, Mass diff 0.042 (0 ppm), Formula C15H10O7" +305.066128 19.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +313.055957 21.0 "Theoretical m/z 313.055957, Mass diff 0.055 (0 ppm), Formula C13H13O9" +314.063782 51.0 "Theoretical m/z 314.063782, Mass diff 0.063 (0 ppm), Formula C13H14O9" +315.050478 378.0 "Theoretical m/z 315.050478, Mass diff 0.05 (0 ppm), Formula C16H11O7" +318.146724 15.0 "Theoretical m/z 318.146724, Mass diff 0.146 (0 ppm), Formula C18H22O5" +328.094688 19.0 "Theoretical m/z 328.094688, Mass diff 0.094 (0 ppm), Formula C18H16O6" +331.081778 44.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +341.000458 35.0 "Theoretical m/z 341.000458, Mass diff 0 (0 ppm), Formula C6H21O5Si6" +357.000796 285.0 "Theoretical m/z 357.000796, Mass diff 0 (0 ppm), Formula C23H5O3Si" +369.061042 11.0 "Theoretical m/z 369.061042, Mass diff 0.06 (0 ppm), Formula C19H13O8" +370.068867 17.0 "Theoretical m/z 370.068867, Mass diff 0.068 (0 ppm), Formula C19H14O8" +373.000033 22.0 "Theoretical m/z 373.000033, Mass diff -0.001 (0 ppm), Formula C7H22O6PSi5" +386.000705 127.0 "Theoretical m/z 386.000705, Mass diff 0 (0 ppm), Formula C24H5NO3P" +387.000427 1000.0 "Theoretical m/z 387.000427, Mass diff 0 (0 ppm), Formula C4H24O9PSi5" +390.001492 55.0 "Theoretical m/z 390.001492, Mass diff 0.001 (0 ppm), Formula C16H9NO9P" +403.000764 14.0 "Theoretical m/z 403.000764, Mass diff 0 (0 ppm), Formula C21H8O7P" +461.000458 11.0 "Theoretical m/z 461.000458, Mass diff 0 (0 ppm), Formula C16H21O5Si6" +471.000427 88.0 "Theoretical m/z 471.000427, Mass diff 0 (0 ppm), Formula C11H24O9PSi5" + +NAME: M000317_A237010-101-xxx_NA_2371,97_TRUE_VAR5_ALK_Alanine, N-(3-indolylacetyl)- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2371.97 +PRECURSORMZ: 462.814451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H38N2O3Si3 +INCHIKEY: FBDCJLXTUCMFLF-QMMMGPOBSA-N +INCHI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 +SMILES: C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 75 +70.028741 682.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +76.039305 21.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +84.044389 10.0 "Theoretical m/z 84.044389, Mass diff 0.044 (528.44 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-3H]+, Rule of HR True" +86.060039 33.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +100.002923 236.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +103.026398 28.0 "Theoretical m/z 103.026398, Mass diff 0.026 (256.3 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3]+, Rule of HR False" +105.03404 18.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +114.018571 95.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +116.034221 211.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +119.013304 27.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +127.039519 14.0 "Theoretical m/z 127.039519, Mass diff 0.039 (0 ppm), Formula C6H7O3" +128.034768 36.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 108.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 176.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.028954 68.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +140.047344 10.0 "Theoretical m/z 140.047344, Mass diff 0.047 (0 ppm), Formula C7H8O3" +142.062994 35.0 "Theoretical m/z 142.062994, Mass diff 0.062 (0 ppm), Formula C7H10O3" +143.037114 39.0 "Theoretical m/z 143.037114, Mass diff 0.037 (0 ppm), Formula C9H5NO" +144.021129 53.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +145.028954 91.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +154.062994 17.0 "Theoretical m/z 154.062994, Mass diff 0.062 (0 ppm), Formula C8H10O3" +155.070819 34.0 "Theoretical m/z 155.070819, Mass diff 0.07 (0 ppm), Formula C8H11O3" +156.068748 268.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +159.067872 15.0 "Theoretical m/z 159.067872, Mass diff 0.068 (426.87 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO]+, Rule of HR False" +160.075697 30.0 "Theoretical m/z 160.075697, Mass diff 0.076 (473.11 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO+H]+, Rule of HR True" +163.039519 42.0 "Theoretical m/z 163.039519, Mass diff 0.039 (0 ppm), Formula C9H7O3" +169.076573 13.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +170.060589 47.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.063117 40.0 "Theoretical m/z 172.063117, Mass diff 0.063 (366.96 ppm), SMILES O=C(N)CC2=CNC1=CC=CC=C12, Annotation [C10H10N2O-2H]+, Rule of HR False" +174.078767 58.0 "Theoretical m/z 174.078767, Mass diff 0.079 (452.68 ppm), SMILES O=C(N)CC2=CNC1=CC=CC=C12, Annotation [C10H10N2O]+, Rule of HR False" +182.073165 12.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +183.08099 17.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +184.063107 38.0 "Theoretical m/z 184.063107, Mass diff 0.063 (342.97 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-4H]+, Rule of HR False" +186.078757 107.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-2H]+, Rule of HR False" +188.094407 171.0 "Theoretical m/z 188.094407, Mass diff 0.094 (502.16 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O]+, Rule of HR False" +189.102232 772.0 "Theoretical m/z 189.102232, Mass diff 0.102 (540.91 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O+H]+, Rule of HR True" +192.102454 12.0 "Theoretical m/z 192.102454, Mass diff 0.102 (0 ppm), Formula C11H14NO2" +198.06808 13.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +199.075905 15.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +200.094412 141.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCC)CC2=CNC1=CC=CC=C12, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.110062 1000.0 "Theoretical m/z 202.110062, Mass diff 0.11 (544.86 ppm), SMILES O=C(NCC)CC2=CNC1=CC=CC=C12, Annotation [C12H14N2O]+, Rule of HR False" +205.06534 18.0 "Theoretical m/z 205.06534, Mass diff 0.065 (0 ppm), Formula C15H9O" +214.073676 55.0 "Theoretical m/z 214.073676, Mass diff 0.074 (344.28 ppm), SMILES O=CCNC(=O)CC2=CNC1=CC=CC=C12, Annotation [C12H12N2O2-2H]+, Rule of HR False" +216.089326 38.0 "Theoretical m/z 216.089326, Mass diff 0.089 (413.54 ppm), SMILES O=CCNC(=O)CC2=CNC1=CC=CC=C12, Annotation [C12H12N2O2]+, Rule of HR False" +227.070819 289.0 "Theoretical m/z 227.070819, Mass diff 0.07 (0 ppm), Formula C14H11O3" +229.097156 396.0 "Theoretical m/z 229.097156, Mass diff 0.097 (424.26 ppm), SMILES O=CC(NC(=O)CC2=CNC1=CC=CC=C12)C, Annotation [C13H14N2O2-H]+, Rule of HR True" +232.084245 599.0 "Theoretical m/z 232.084245, Mass diff 0.084 (363.12 ppm), SMILES O=C(O)CNC(=O)CC2=CNC1=CC=CC=C12, Annotation [C12H12N2O3]+, Rule of HR False" +235.123523 12.0 "Theoretical m/z 235.123523, Mass diff 0.123 (0 ppm), Formula C16H15N2" +241.086469 10.0 "Theoretical m/z 241.086469, Mass diff 0.086 (0 ppm), Formula C15H13O3" +244.133754 10.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +246.0999 16.0 "Theoretical m/z 246.0999, Mass diff 0.1 (406.1 ppm), SMILES O=C(O)C(NC(=O)CC2=CNC1=CC=CC=C12)C, Annotation [C13H14N2O3]+, Rule of HR False" +255.211276 41.0 "Theoretical m/z 255.211276, Mass diff 0.211 (0 ppm), Formula C19H27" +258.149404 12.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +260.131349 82.0 "Theoretical m/z 260.131349, Mass diff 0.131 (0 ppm), Formula C18H16N2" +272.165054 12.0 "Theoretical m/z 272.165054, Mass diff 0.165 (0 ppm), Formula C17H22NO2" +273.123917 43.0 "Theoretical m/z 273.123917, Mass diff 0.123 (0 ppm), Formula C15H17N2O3" +275.188529 22.0 "Theoretical m/z 275.188529, Mass diff 0.188 (0 ppm), Formula C17H25NO2" +287.996848 12.0 "Theoretical m/z 287.996848, Mass diff -0.004 (0 ppm), Formula C11H10NO3Si3" +289.003802 15.0 "Theoretical m/z 289.003802, Mass diff 0.003 (0 ppm), Formula C19HN2O2" +290.006215 53.0 "Theoretical m/z 290.006215, Mass diff 0.006 (0 ppm), Formula C19H4NOSi" +302.006215 10.0 "Theoretical m/z 302.006215, Mass diff 0.006 (0 ppm), Formula C20H4NOSi" +303.001464 17.0 "Theoretical m/z 303.001464, Mass diff 0.001 (0 ppm), Formula C19H3N2OSi" +304.003468 21.0 "Theoretical m/z 304.003468, Mass diff 0.003 (0 ppm), Formula C20H2NO3" +317.21167 51.0 "Theoretical m/z 317.21167, Mass diff 0.211 (0 ppm), Formula C20H29O3" +328.999126 89.0 "Theoretical m/z 328.999126, Mass diff -0.001 (0 ppm), Formula C20H5N2Si2" +332.001933 153.0 "Theoretical m/z 332.001933, Mass diff 0.001 (0 ppm), Formula C16H10NO2Si3" +344.001933 18.0 "Theoretical m/z 344.001933, Mass diff 0.001 (0 ppm), Formula C17H10NO2Si3" +345.000796 93.0 "Theoretical m/z 345.000796, Mass diff 0 (0 ppm), Formula C22H5O3Si" +347.001599 43.0 "Theoretical m/z 347.001599, Mass diff 0.001 (0 ppm), Formula C17H11O3Si3" +371.996848 57.0 "Theoretical m/z 371.996848, Mass diff -0.004 (0 ppm), Formula C18H10NO3Si3" +419.012832 30.0 "Theoretical m/z 419.012832, Mass diff 0.012 (0 ppm), Formula C22H11N2O2Si3" +419.996848 30.0 "Theoretical m/z 419.996848, Mass diff -0.004 (0 ppm), Formula C22H10NO3Si3" +447.101647 87.0 "Theoretical m/z 447.101647, Mass diff 0.101 (0 ppm), Formula C22H23N2O3Si3" +461.211198 29.0 "Theoretical m/z 461.211198, Mass diff 0.211 (0 ppm), Formula C22H37N2O3Si3" +462.219023 374.0 "Theoretical m/z 462.219023, Mass diff 0.218 (0 ppm), Formula C22H38N2O3Si3" + +NAME: M000719_A238006-101-xxx_NA_2408,72_TRUE_VAR5_ALK_Melatonin (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2408.72 +PRECURSORMZ: 376.648451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H32N2O2Si2 +INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N +INCHI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +70.028741 13.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CNCC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 31.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.0313 22.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 42.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 15.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +81.03404 11.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +84.044939 10.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.060039 34.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +89.039125 37.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +91.01839 25.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 12.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +101.039125 12.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +102.04695 223.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +105.03404 19.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +115.041647 38.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-2H]+, Rule of HR False" +119.013304 10.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.049478 17.0 "Theoretical m/z 128.049478, Mass diff 0.049 (386.55 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-3H]+, Rule of HR True" +129.020916 64.0 "Theoretical m/z 129.020916, Mass diff 0.021 (162.14 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO-4H]+, Rule of HR False" +142.065118 11.0 "Theoretical m/z 142.065118, Mass diff 0.065 (458.58 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-3H]+, Rule of HR True" +143.072943 15.0 "Theoretical m/z 143.072943, Mass diff 0.073 (510.09 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-2H]+, Rule of HR False" +144.080768 119.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +158.060037 21.0 "Theoretical m/z 158.060037, Mass diff 0.06 (379.98 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CC, Annotation [C10H11NO-3H]+, Rule of HR True" +159.067862 25.0 "Theoretical m/z 159.067862, Mass diff 0.068 (426.81 ppm), SMILES O(C=1C=CC=2NC=C(C=2(C=1))C)C, Annotation [C10H11NO-2H]+, Rule of HR False" +172.063107 18.0 "Theoretical m/z 172.063107, Mass diff 0.063 (366.9 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CCN, Annotation [C10H12N2O-4H]+, Rule of HR False" +175.099168 12.0 "Theoretical m/z 175.099168, Mass diff 0.099 (566.67 ppm), SMILES O(C=1C=CC=2NC=C(C=2(C=1))CC)C, Annotation [C11H13NO]+, Rule of HR False" +186.078757 14.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O-2H]+, Rule of HR False" +200.094412 16.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCCC2=CNC=1C=CC=CC=12)C, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.110062 29.0 "Theoretical m/z 202.110062, Mass diff 0.11 (544.86 ppm), SMILES O=C(NCCC2=CNC=1C=CC=CC=12)C, Annotation [C12H14N2O]+, Rule of HR False" +230.003074 31.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +232.120637 1000.0 "Theoretical m/z 232.120637, Mass diff 0.121 (519.99 ppm), SMILES O=C(NCCC2=CNC=1C=CC(OC)=CC=12)C, Annotation [C13H16N2O2]+, Rule of HR False" +244.133754 10.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +245.129003 267.0 "Theoretical m/z 245.129003, Mass diff 0.128 (0 ppm), Formula C14H17N2O2" +361.082856 15.0 "Theoretical m/z 361.082856, Mass diff 0.082 (0 ppm), Formula C19H17N2O2Si2" +376.200231 35.0 "Theoretical m/z 376.200231, Mass diff 0.2 (0 ppm), Formula C19H32N2O2Si2" + +NAME: M000839_A239013-101-xxx_NA_2393,65_TRUE_VAR5_ALK_Tryptophan, N-acetyl- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2393.65 +PRECURSORMZ: 462.814451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H38N2O3Si3 +INCHIKEY: DZTHIGRZJZPRDV-LBPRGKRZSA-N +INCHI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 23 +70.028741 10.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 28.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 20.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 20.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +82.053098 13.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +100.002923 37.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +102.018573 22.0 "Theoretical m/z 102.018573, Mass diff 0.019 (182.09 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-H]+, Rule of HR True" +114.018571 10.0 "Theoretical m/z 114.018571, Mass diff 0.019 (162.91 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-3H]+, Rule of HR True" +115.026396 24.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +129.042044 34.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 36.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +133.028954 20.0 "Theoretical m/z 133.028954, Mass diff 0.028 (0 ppm), Formula C8H5O2" +142.065118 12.0 "Theoretical m/z 142.065118, Mass diff 0.065 (458.58 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-3H]+, Rule of HR True" +145.088593 16.0 "Theoretical m/z 145.088593, Mass diff 0.089 (610.99 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N]+, Rule of HR False" +156.068203 11.0 "Theoretical m/z 156.068203, Mass diff 0.068 (437.2 ppm), SMILES NCCC2=CNC1=CC=CC=C12, Annotation [C10H12N2-4H]+, Rule of HR False" +170.060037 12.0 "Theoretical m/z 170.060037, Mass diff 0.06 (353.16 ppm), SMILES O=CCCC2=CNC1=CC=CC=C12, Annotation [C11H11NO-3H]+, Rule of HR True" +183.08099 10.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +186.078757 10.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=CC(N)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-2H]+, Rule of HR False" +200.094412 33.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCCC2=CNC1=CC=CC=C12)C, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.073676 1000.0 "Theoretical m/z 202.073676, Mass diff 0.074 (364.73 ppm), SMILES O=C(O)C(N)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O2-2H]+, Rule of HR False" +218.118104 36.0 "Theoretical m/z 218.118104, Mass diff 0.118 (0 ppm), Formula C13H16NO2" +330.99952 24.0 "Theoretical m/z 330.99952, Mass diff -0.001 (0 ppm), Formula C16H7N2O3Si2" +333.000796 35.0 "Theoretical m/z 333.000796, Mass diff 0 (0 ppm), Formula C21H5O3Si" + +NAME: M001074_A243013-101-xxx_NA_2435,28_TRUE_VAR5_ALK_Tryptamine, N-acetyl-5-hydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2435.28 +PRECURSORMZ: 434.804451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H38N2O2Si3 +INCHIKEY: MVAWJSIDNICKHF-UHFFFAOYSA-N +INCHI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) +SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 46 +70.028741 17.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CNCC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 36.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.0313 19.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 32.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 10.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +84.044939 11.0 "Theoretical m/z 84.044939, Mass diff 0.044 (0 ppm), Formula C4H6NO" +86.060039 43.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +89.039125 12.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +100.052429 18.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +102.04695 278.0 "Theoretical m/z 102.04695, Mass diff 0.046 (0 ppm), Formula C8H6" +114.033822 11.0 "Theoretical m/z 114.033822, Mass diff 0.034 (296.69 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-3H]+, Rule of HR True" +115.041647 45.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-2H]+, Rule of HR False" +119.013304 10.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +128.049478 26.0 "Theoretical m/z 128.049478, Mass diff 0.049 (386.55 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-3H]+, Rule of HR True" +129.057303 53.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +131.036566 22.0 "Theoretical m/z 131.036566, Mass diff 0.037 (279.13 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO-2H]+, Rule of HR False" +133.052216 22.0 "Theoretical m/z 133.052216, Mass diff 0.052 (392.6 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO]+, Rule of HR False" +142.065118 18.0 "Theoretical m/z 142.065118, Mass diff 0.065 (458.58 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-3H]+, Rule of HR True" +144.080768 134.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +154.065674 12.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.068203 24.0 "Theoretical m/z 156.068203, Mass diff 0.068 (437.2 ppm), SMILES NCCC2=CNC=1C=CC=CC=12, Annotation [C10H12N2-4H]+, Rule of HR False" +159.067862 10.0 "Theoretical m/z 159.067862, Mass diff 0.068 (426.81 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CC, Annotation [C10H11NO-2H]+, Rule of HR False" +160.075687 14.0 "Theoretical m/z 160.075687, Mass diff 0.076 (473.04 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CC, Annotation [C10H11NO-H]+, Rule of HR True" +170.060589 15.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 18.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.078757 17.0 "Theoretical m/z 174.078757, Mass diff 0.079 (452.63 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CCN, Annotation [C10H12N2O-2H]+, Rule of HR False" +184.063107 13.0 "Theoretical m/z 184.063107, Mass diff 0.063 (342.97 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O-4H]+, Rule of HR False" +186.078757 35.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O-2H]+, Rule of HR False" +188.094407 20.0 "Theoretical m/z 188.094407, Mass diff 0.094 (502.16 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O]+, Rule of HR False" +198.06808 10.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +200.094412 28.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCCC2=CNC=1C=CC=CC=12)C, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.073676 121.0 "Theoretical m/z 202.073676, Mass diff 0.074 (364.73 ppm), SMILES O=CNCCC2=CNC=1C=CC(O)=CC=12, Annotation [C11H12N2O2-2H]+, Rule of HR False" +214.074228 12.0 "Theoretical m/z 214.074228, Mass diff 0.074 (0 ppm), Formula C12H10N2O2" +216.0 53.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +218.104981 25.0 "Theoretical m/z 218.104981, Mass diff 0.105 (481.57 ppm), SMILES O=C(NCCC2=CNC=1C=CC(O)=CC=12)C, Annotation [C12H14N2O2]+, Rule of HR False" +230.003074 26.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +232.999126 12.0 "Theoretical m/z 232.999126, Mass diff -0.001 (0 ppm), Formula C12H5N2Si2" +260.131349 18.0 "Theoretical m/z 260.131349, Mass diff 0.131 (0 ppm), Formula C18H16N2" +287.993706 34.0 "Theoretical m/z 287.993706, Mass diff -0.007 (0 ppm), Formula C15H6NO2Si2" +290.006215 1000.0 "Theoretical m/z 290.006215, Mass diff 0.006 (0 ppm), Formula C19H4NOSi" +292.999126 21.0 "Theoretical m/z 292.999126, Mass diff -0.001 (0 ppm), Formula C17H5N2Si2" +302.006215 32.0 "Theoretical m/z 302.006215, Mass diff 0.006 (0 ppm), Formula C20H4NOSi" +303.001464 312.0 "Theoretical m/z 303.001464, Mass diff 0.001 (0 ppm), Formula C19H3N2OSi" +306.136828 13.0 "Theoretical m/z 306.136828, Mass diff 0.136 (0 ppm), Formula C19H18N2O2" +419.106733 24.0 "Theoretical m/z 419.106733, Mass diff 0.106 (0 ppm), Formula C21H23N2O2Si3" +434.224108 43.0 "Theoretical m/z 434.224108, Mass diff 0.224 (0 ppm), Formula C21H38N2O2Si3" + +NAME: M000273_A246006-101-xxx_NA_2455,91_TRUE_VAR5_ALK_Uridine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2455.91 +PRECURSORMZ: 532.934451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H44N2O6Si4 +INCHIKEY: DRTQHJPVMGBUCF-XVFCMESISA-N +INCHI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 +SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 89 +70.028743 106.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.044393 243.0 "Theoretical m/z 72.044393, Mass diff 0.044 (616.58 ppm), SMILES O=C(N)C=C, Annotation [C3H5NO+H]+, Rule of HR True" +76.051881 77.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 107.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +78.992686 47.0 "Theoretical m/z 78.992686, Mass diff 0.007 (92.59 ppm), SMILES O=C(N)NCC, Annotation [C3H8N2O-9H]+, Rule of HR True" +81.008338 58.0 "Theoretical m/z 81.008338, Mass diff 0.008 (102.94 ppm), SMILES O=C(N)C=CN, Annotation [C3H6N2O-5H]+, Rule of HR True" +84.008005 30.0 "Theoretical m/z 84.008005, Mass diff 0.008 (95.29 ppm), SMILES O=CNC(=O)C, Annotation [C3H5NO2-3H]+, Rule of HR True" +85.028406 86.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES OC1COCC1, Annotation [C4H8O2-3H]+, Rule of HR True" +88.015499 17.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 119.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +93.054624 10.0 "Theoretical m/z 93.054624, Mass diff 0.055 (587.36 ppm), SMILES OCC(O)CO, Annotation [C3H8O3+H]+, Rule of HR True" +93.992354 17.0 "Theoretical m/z 93.992354, Mass diff 0.008 (81.34 ppm), SMILES O=CC=CNC=O, Annotation [C4H5NO2-5H]+, Rule of HR True" +95.023986 30.0 "Theoretical m/z 95.023986, Mass diff 0.024 (252.48 ppm), SMILES O=C(N)C=CNC, Annotation [C4H8N2O-5H]+, Rule of HR True" +96.008005 82.0 "Theoretical m/z 96.008005, Mass diff 0.008 (83.38 ppm), SMILES O=CNC(=O)C=C, Annotation [C4H5NO2-3H]+, Rule of HR True" +99.044053 593.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-3H]+, Rule of HR True" +102.031149 106.0 "Theoretical m/z 102.031149, Mass diff 0.031 (305.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-2H]+, Rule of HR False" +103.038974 643.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +108.008002 10.0 "Theoretical m/z 108.008002, Mass diff 0.008 (74.1 ppm), SMILES O=CC=CN(C=O)C, Annotation [C5H7NO2-5H]+, Rule of HR True" +109.003255 23.0 "Theoretical m/z 109.003255, Mass diff 0.003 (29.86 ppm), SMILES O=C(N)C=CNCO, Annotation [C4H8N2O2-7H]+, Rule of HR True" +110.011076 25.0 "Theoretical m/z 110.011076, Mass diff 0.011 (100.69 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2-2H]+, Rule of HR False" +111.018901 69.0 "Theoretical m/z 111.018901, Mass diff 0.019 (170.28 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2-H]+, Rule of HR True" +113.034552 156.0 "Theoretical m/z 113.034552, Mass diff 0.035 (305.77 ppm), SMILES O=C1C=CNC(=O)N1, Annotation [C4H4N2O2+H]+, Rule of HR True" +115.038972 149.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.054622 225.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-H]+, Rule of HR True" +120.041708 11.0 "Theoretical m/z 120.041708, Mass diff 0.042 (347.57 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-2H]+, Rule of HR False" +124.026732 19.0 "Theoretical m/z 124.026732, Mass diff 0.027 (215.58 ppm), SMILES O=C1C=CN(C(=O)N1)C, Annotation [C5H6N2O2-2H]+, Rule of HR False" +125.034557 27.0 "Theoretical m/z 125.034557, Mass diff 0.035 (276.46 ppm), SMILES O=C1C=CN(C(=O)N1)C, Annotation [C5H6N2O2-H]+, Rule of HR True" +126.042382 115.0 "Theoretical m/z 126.042382, Mass diff 0.042 (336.37 ppm), SMILES O=C1C=CN(C(=O)N1)C, Annotation [C5H6N2O2]+, Rule of HR False" +129.029464 372.0 "Theoretical m/z 129.029464, Mass diff 0.029 (228.4 ppm), SMILES O=C(N)NCOCCO, Annotation [C4H10N2O3-5H]+, Rule of HR True" +131.045114 205.0 "Theoretical m/z 131.045114, Mass diff 0.045 (344.38 ppm), SMILES O=C(N)NCOCCO, Annotation [C4H10N2O3-3H]+, Rule of HR True" +133.049533 378.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +138.005993 20.0 "Theoretical m/z 138.005993, Mass diff 0.006 (43.43 ppm), SMILES O=C1C=CN(C(=O)N1)CO, Annotation [C5H6N2O3-4H]+, Rule of HR False" +140.021643 80.0 "Theoretical m/z 140.021643, Mass diff 0.022 (154.59 ppm), SMILES O=C1C=CN(C(=O)N1)CO, Annotation [C5H6N2O3-2H]+, Rule of HR False" +142.037293 57.0 "Theoretical m/z 142.037293, Mass diff 0.037 (262.63 ppm), SMILES O=C1C=CN(C(=O)N1)CO, Annotation [C5H6N2O3]+, Rule of HR False" +143.045118 208.0 "Theoretical m/z 143.045118, Mass diff 0.045 (315.51 ppm), SMILES O=C1C=CN(C(=O)N1)CO, Annotation [C5H6N2O3+H]+, Rule of HR True" +145.024383 97.0 "Theoretical m/z 145.024383, Mass diff 0.024 (168.16 ppm), SMILES O=C(N)NC(O)C(O)CO, Annotation [C4H10N2O4-5H]+, Rule of HR True" +150.076078 34.0 "Theoretical m/z 150.076078, Mass diff 0.076 (507.19 ppm), SMILES OCC1OC(N)C(O)C1(O), Annotation [C5H11NO4+H]+, Rule of HR True" +153.029474 140.0 "Theoretical m/z 153.029474, Mass diff 0.029 (192.64 ppm), SMILES O=C1C=CN(C(=O)N1)CCO, Annotation [C6H8N2O3-3H]+, Rule of HR True" +155.045124 57.0 "Theoretical m/z 155.045124, Mass diff 0.045 (291.12 ppm), SMILES O=C1C=CN(C(=O)N1)CCO, Annotation [C6H8N2O3-H]+, Rule of HR True" +157.060774 72.0 "Theoretical m/z 157.060774, Mass diff 0.061 (387.09 ppm), SMILES O=C1C=CN(C(=O)N1)CCO, Annotation [C6H8N2O3+H]+, Rule of HR True" +159.040033 27.0 "Theoretical m/z 159.040033, Mass diff 0.04 (251.78 ppm), SMILES O=C(N)NC1OCC(O)C1(O), Annotation [C5H10N2O4-3H]+, Rule of HR True" +163.013814 33.0 "Theoretical m/z 163.013814, Mass diff 0.014 (84.75 ppm), SMILES O=C1C=CN(C(=O)N1)COCC, Annotation [C7H10N2O3-7H]+, Rule of HR True" +166.013478 10.0 "Theoretical m/z 166.013478, Mass diff 0.013 (81.19 ppm), SMILES O=CC=CN(C=O)COCCO, Annotation [C7H11NO4-7H]+, Rule of HR True" +167.045114 139.0 "Theoretical m/z 167.045114, Mass diff 0.045 (270.14 ppm), SMILES O=C1C=CN(C(=O)N1)COCC, Annotation [C7H10N2O3-3H]+, Rule of HR True" +168.016552 161.0 "Theoretical m/z 168.016552, Mass diff 0.017 (98.52 ppm), SMILES O=C1C=CN(C(=O)N1)C(O)CO, Annotation [C6H8N2O4-4H]+, Rule of HR False" +169.024377 904.0 "Theoretical m/z 169.024377, Mass diff 0.024 (144.24 ppm), SMILES O=C1C=CN(C(=O)N1)C(O)CO, Annotation [C6H8N2O4-3H]+, Rule of HR True" +172.060434 15.0 "Theoretical m/z 172.060434, Mass diff 0.06 (351.36 ppm), SMILES OCC1OC(NC=C)C(O)C1(O), Annotation [C7H13NO4-3H]+, Rule of HR True" +173.055677 25.0 "Theoretical m/z 173.055677, Mass diff 0.056 (321.83 ppm), SMILES O=C1C=CN(C(=O)N1)C(O)CO, Annotation [C6H8N2O4+H]+, Rule of HR True" +177.029464 24.0 "Theoretical m/z 177.029464, Mass diff 0.029 (166.46 ppm), SMILES O=C1C=CN(C(=O)N1)C2OCCC2, Annotation [C8H10N2O3-5H]+, Rule of HR True" +181.024383 10.0 "Theoretical m/z 181.024383, Mass diff 0.024 (134.71 ppm), SMILES O=C1C=CN(C(=O)N1)COCCO, Annotation [C7H10N2O4-5H]+, Rule of HR True" +182.032208 15.0 "Theoretical m/z 182.032208, Mass diff 0.032 (176.97 ppm), SMILES O=C1C=CN(C(=O)N1)COCCO, Annotation [C7H10N2O4-4H]+, Rule of HR False" +183.040033 96.0 "Theoretical m/z 183.040033, Mass diff 0.04 (218.76 ppm), SMILES O=C1C=CN(C(=O)N1)COCCO, Annotation [C7H10N2O4-3H]+, Rule of HR True" +185.055683 169.0 "Theoretical m/z 185.055683, Mass diff 0.056 (300.99 ppm), SMILES O=C1C=CN(C(=O)N1)COCCO, Annotation [C7H10N2O4-H]+, Rule of HR True" +189.050592 47.0 "Theoretical m/z 189.050592, Mass diff 0.051 (267.68 ppm), SMILES O=C(N)NC1OC(CO)C(O)C1(O), Annotation [C6H12N2O5-3H]+, Rule of HR True" +191.045119 115.0 "Theoretical m/z 191.045119, Mass diff 0.045 (236.23 ppm), SMILES O=C1C=CN(C(=O)N1)C2OC(C)CC2, Annotation [C9H12N2O3-5H]+, Rule of HR True" +196.047858 180.0 "Theoretical m/z 196.047858, Mass diff 0.048 (244.17 ppm), SMILES O=C1C=CN(C(=O)N1)C2OCCC2(O), Annotation [C8H10N2O4-2H]+, Rule of HR False" +201.050602 11.0 "Theoretical m/z 201.050602, Mass diff 0.051 (251.75 ppm), SMILES O=C1C=CN(C(=O)N1)C(O)C(O)CO, Annotation [C7H10N2O5-H]+, Rule of HR True" +203.066252 33.0 "Theoretical m/z 203.066252, Mass diff 0.066 (326.36 ppm), SMILES O=C1C=CN(C(=O)N1)C(O)C(O)CO, Annotation [C7H10N2O5+H]+, Rule of HR True" +207.097547 11.0 "Theoretical m/z 207.097547, Mass diff 0.098 (471.24 ppm), SMILES O=C(N)N(C)C1OC(CO)C(O)C1(O), Annotation [C7H14N2O5+H]+, Rule of HR True" +209.055688 29.0 "Theoretical m/z 209.055688, Mass diff 0.056 (266.45 ppm), SMILES O=C1C=CN(C(=O)N1)C2OC(C)CC2(O), Annotation [C9H12N2O4-3H]+, Rule of HR True" +215.066252 75.0 "Theoretical m/z 215.066252, Mass diff 0.066 (308.15 ppm), SMILES O=C1C=CN(C(=O)N1)C2OCC(O)C2(O), Annotation [C8H10N2O5+H]+, Rule of HR True" +217.081892 1000.0 "Theoretical m/z 217.081892, Mass diff 0.082 (377.38 ppm), SMILES O=C1C=CN(C(=O)N1)COC(CO)CO, Annotation [C8H12N2O5+H]+, Rule of HR True" +220.068986 22.0 "Theoretical m/z 220.068986, Mass diff 0.069 (313.57 ppm), SMILES O=CNC(=O)NC1OC(CO)C(O)C1(O), Annotation [C7H12N2O6]+, Rule of HR False" +224.047344 554.0 "Theoretical m/z 224.047344, Mass diff 0.047 (0 ppm), Formula C14H8O3" +227.066242 11.0 "Theoretical m/z 227.066242, Mass diff 0.066 (291.81 ppm), SMILES O=C1C=CN(C(=O)N1)C2OC(C)C(O)C2(O), Annotation [C9H12N2O5-H]+, Rule of HR True" +229.081892 18.0 "Theoretical m/z 229.081892, Mass diff 0.082 (357.61 ppm), SMILES O=C1C=CN(C(=O)N1)C2OC(C)C(O)C2(O), Annotation [C9H12N2O5+H]+, Rule of HR True" +230.065921 70.0 "Theoretical m/z 230.065921, Mass diff 0.066 (286.61 ppm), SMILES O=CC=CN(C=O)C1OC(CO)C(O)C1(O), Annotation [C9H13NO6-H]+, Rule of HR True" +241.050084 352.0 "Theoretical m/z 241.050084, Mass diff 0.05 (0 ppm), Formula C14H9O4" +243.029348 509.0 "Theoretical m/z 243.029348, Mass diff 0.029 (0 ppm), Formula C13H7O5" +245.076811 583.0 "Theoretical m/z 245.076811, Mass diff 0.077 (313.51 ppm), SMILES O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2(O), Annotation [C9H12N2O6+H]+, Rule of HR True" +255.029348 58.0 "Theoretical m/z 255.029348, Mass diff 0.029 (0 ppm), Formula C14H7O5" +257.044998 416.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +258.052823 576.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +261.039913 27.0 "Theoretical m/z 261.039913, Mass diff 0.039 (0 ppm), Formula C13H9O6" +263.055563 16.0 "Theoretical m/z 263.055563, Mass diff 0.055 (0 ppm), Formula C13H11O6" +283.060648 28.0 "Theoretical m/z 283.060648, Mass diff 0.06 (0 ppm), Formula C16H11O5" +285.039913 34.0 "Theoretical m/z 285.039913, Mass diff 0.039 (0 ppm), Formula C15H9O6" +286.047738 36.0 "Theoretical m/z 286.047738, Mass diff 0.047 (0 ppm), Formula C15H10O6" +299.055563 24.0 "Theoretical m/z 299.055563, Mass diff 0.055 (0 ppm), Formula C16H11O6" +311.139567 26.0 "Theoretical m/z 311.139567, Mass diff 0.139 (0 ppm), Formula C18H19N2O3" +313.071213 23.0 "Theoretical m/z 313.071213, Mass diff 0.071 (0 ppm), Formula C17H13O6" +313.997242 45.0 "Theoretical m/z 313.997242, Mass diff -0.003 (0 ppm), Formula C9H12NO6Si3" +315.086863 187.0 "Theoretical m/z 315.086863, Mass diff 0.086 (0 ppm), Formula C17H15O6" +323.055563 10.0 "Theoretical m/z 323.055563, Mass diff 0.055 (0 ppm), Formula C18H11O6" +339.086863 14.0 "Theoretical m/z 339.086863, Mass diff 0.086 (0 ppm), Formula C19H15O6" +347.999989 71.0 "Theoretical m/z 347.999989, Mass diff -0.001 (0 ppm), Formula C12H14NO4Si4" +371.000717 17.0 "Theoretical m/z 371.000717, Mass diff 0 (0 ppm), Formula C10H15N2O6Si4" +386.999655 14.0 "Theoretical m/z 386.999655, Mass diff -0.001 (0 ppm), Formula C15H15O5Si4" +517.110268 40.0 "Theoretical m/z 517.110268, Mass diff 0.11 (0 ppm), Formula C21H29N2O6Si4" + +NAME: M000839_A246009-101-xxx_NA_2460,58_TRUE_VAR5_ALK_Tryptophan, N-acetyl- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2460.58 +PRECURSORMZ: 390.631451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30N2O3Si2 +INCHIKEY: DZTHIGRZJZPRDV-LBPRGKRZSA-N +INCHI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 +SMILES: CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 30 +70.028741 11.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-3H]+, Rule of HR True" +72.008005 24.0 "Theoretical m/z 72.008005, Mass diff 0.008 (111.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2-3H]+, Rule of HR True" +76.039305 32.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +77.023869 34.0 "Theoretical m/z 77.023869, Mass diff 0.023 (0 ppm), Formula C2H5O3" +86.023652 11.0 "Theoretical m/z 86.023652, Mass diff 0.024 (275.03 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-3H]+, Rule of HR True" +87.031477 17.0 "Theoretical m/z 87.031477, Mass diff 0.031 (361.81 ppm), SMILES O=C(O)C(N)C, Annotation [C3H7NO2-2H]+, Rule of HR False" +100.002923 10.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +102.018573 28.0 "Theoretical m/z 102.018573, Mass diff 0.019 (182.09 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-H]+, Rule of HR True" +115.026396 22.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +117.042046 20.0 "Theoretical m/z 117.042046, Mass diff 0.042 (359.37 ppm), SMILES O=C(O)CNC(=O)C, Annotation [C4H7NO3]+, Rule of HR False" +128.034768 13.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 36.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 92.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +144.080768 14.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +145.088593 22.0 "Theoretical m/z 145.088593, Mass diff 0.089 (610.99 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N]+, Rule of HR False" +146.096418 31.0 "Theoretical m/z 146.096418, Mass diff 0.096 (660.4 ppm), SMILES C1=CC=C2C(=C1)NC=C2CC, Annotation [C10H11N+H]+, Rule of HR True" +156.068203 14.0 "Theoretical m/z 156.068203, Mass diff 0.068 (437.2 ppm), SMILES NCCC2=CNC1=CC=CC=C12, Annotation [C10H12N2-4H]+, Rule of HR False" +170.060037 16.0 "Theoretical m/z 170.060037, Mass diff 0.06 (353.16 ppm), SMILES O=CCCC2=CNC1=CC=CC=C12, Annotation [C11H11NO-3H]+, Rule of HR True" +173.083512 13.0 "Theoretical m/z 173.083512, Mass diff 0.084 (482.73 ppm), SMILES O=CCCC2=CNC1=CC=CC=C12, Annotation [C11H11NO]+, Rule of HR False" +183.08099 11.0 "Theoretical m/z 183.08099, Mass diff 0.08 (0 ppm), Formula C13H11O" +184.063107 11.0 "Theoretical m/z 184.063107, Mass diff 0.063 (342.97 ppm), SMILES O=CC(N)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-4H]+, Rule of HR False" +186.078757 29.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=CC(N)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-2H]+, Rule of HR False" +200.094412 36.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCCC2=CNC1=CC=CC=C12)C, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.073676 1000.0 "Theoretical m/z 202.073676, Mass diff 0.074 (364.73 ppm), SMILES O=C(O)C(N)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O2-2H]+, Rule of HR False" +215.081501 20.0 "Theoretical m/z 215.081501, Mass diff 0.082 (379.07 ppm), SMILES O=CNC(C=O)CC2=CNC1=CC=CC=C12, Annotation [C12H12N2O2-H]+, Rule of HR True" +230.068594 12.0 "Theoretical m/z 230.068594, Mass diff 0.069 (298.24 ppm), SMILES O=CNC(C(=O)O)CC2=CNC1=CC=CC=C12, Annotation [C12H12N2O3-2H]+, Rule of HR False" +242.094294 13.0 "Theoretical m/z 242.094294, Mass diff 0.094 (0 ppm), Formula C15H14O3" +246.0999 12.0 "Theoretical m/z 246.0999, Mass diff 0.1 (406.1 ppm), SMILES O=C(O)C(NC(=O)C)CC2=CNC1=CC=CC=C12, Annotation [C13H14N2O3]+, Rule of HR False" +330.99952 31.0 "Theoretical m/z 330.99952, Mass diff -0.001 (0 ppm), Formula C16H7N2O3Si2" +390.179496 13.0 "Theoretical m/z 390.179496, Mass diff 0.179 (0 ppm), Formula C19H30N2O3Si2" + +NAME: M000106_A247007-101-xxx_NA_2471,72_TRUE_VAR5_ALK_Spermidine [+CO2] (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2471.72 +PRECURSORMZ: 506.164451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H59N3Si5 +INCHIKEY: ATHGHQPFGPMSJY-UHFFFAOYSA-N +INCHI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +SMILES: C(CCNCCCN)CN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 23 +85.088599 13.0 "Theoretical m/z 85.088599, Mass diff 0.089 (1042.34 ppm), SMILES N(CC)CCC, Annotation [C5H13N-2H]+, Rule of HR False" +86.083846 306.0 "Theoretical m/z 86.083846, Mass diff 0.084 (974.95 ppm), SMILES NCCCNC, Annotation [C4H12N2-2H]+, Rule of HR False" +98.096422 15.0 "Theoretical m/z 98.096422, Mass diff 0.096 (983.89 ppm), SMILES N(CC)CCCC, Annotation [C6H15N-3H]+, Rule of HR True" +99.104247 18.0 "Theoretical m/z 99.104247, Mass diff 0.104 (1053 ppm), SMILES N(CC)CCCC, Annotation [C6H15N-2H]+, Rule of HR False" +100.099501 155.0 "Theoretical m/z 100.099501, Mass diff 0.1 (995.01 ppm), SMILES NCCCNCC, Annotation [C5H14N2-2H]+, Rule of HR False" +112.112077 30.0 "Theoretical m/z 112.112077, Mass diff 0.112 (1000.69 ppm), SMILES N(CCC)CCCC, Annotation [C7H17N-3H]+, Rule of HR True" +114.115149 26.0 "Theoretical m/z 114.115149, Mass diff 0.115 (1010.08 ppm), SMILES NCCCCNCC, Annotation [C6H16N2-2H]+, Rule of HR False" +116.130799 54.0 "Theoretical m/z 116.130799, Mass diff 0.131 (1127.58 ppm), SMILES NCCCCNCC, Annotation [C6H16N2]+, Rule of HR False" +126.103122 21.0 "Theoretical m/z 126.103122, Mass diff 0.103 (0 ppm), Formula C6H12N3" +128.130805 243.0 "Theoretical m/z 128.130805, Mass diff 0.131 (1021.91 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2-2H]+, Rule of HR False" +130.146455 81.0 "Theoretical m/z 130.146455, Mass diff 0.146 (1126.57 ppm), SMILES NCCCCNCCC, Annotation [C7H18N2]+, Rule of HR False" +133.089149 29.0 "Theoretical m/z 133.089149, Mass diff 0.089 (0 ppm), Formula C9H11N" +142.065674 80.0 "Theoretical m/z 142.065674, Mass diff 0.065 (0 ppm), Formula C10H8N" +146.165174 35.0 "Theoretical m/z 146.165174, Mass diff 0.165 (1131.33 ppm), SMILES NCCCNCCCCN, Annotation [C7H19N3+H]+, Rule of HR True" +156.068748 19.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +158.084398 18.0 "Theoretical m/z 158.084398, Mass diff 0.084 (0 ppm), Formula C10H10N2" +160.100048 21.0 "Theoretical m/z 160.100048, Mass diff 0.099 (0 ppm), Formula C10H12N2" +172.100048 61.0 "Theoretical m/z 172.100048, Mass diff 0.099 (0 ppm), Formula C11H12N2" +174.140851 1000.0 "Theoretical m/z 174.140851, Mass diff 0.14 (0 ppm), Formula C13H18" +186.115698 27.0 "Theoretical m/z 186.115698, Mass diff 0.115 (0 ppm), Formula C12H14N2" +188.156501 23.0 "Theoretical m/z 188.156501, Mass diff 0.156 (0 ppm), Formula C14H20" +199.995651 21.0 "Theoretical m/z 199.995651, Mass diff -0.005 (0 ppm), Formula C13H2NSi" +476.128606 22.0 "Theoretical m/z 476.128606, Mass diff 0.128 (0 ppm), Formula C22H30N3Si5" + +NAME: M000717_A248001-101-xxx_NA_2471,94_PRED_VAR5_ALK_Tryptamine, 5-hydroxy- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2471.94 +PRECURSORMZ: 464.950451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H44N2OSi4 +INCHIKEY: QZAYGJVTTNCVMB-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 12 +86.01565 124.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +100.076239 57.0 "Theoretical m/z 100.076239, Mass diff 0.076 (0 ppm), Formula C5H10NO" +117.057297 16.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N]+, Rule of HR False" +130.065128 19.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +158.083853 10.0 "Theoretical m/z 158.083853, Mass diff 0.084 (530.72 ppm), SMILES NCCC2=CNC=1C=CC=CC=12, Annotation [C10H12N2-2H]+, Rule of HR False" +172.076239 12.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.079313 1000.0 "Theoretical m/z 174.079313, Mass diff 0.079 (0 ppm), Formula C10H10N2O" +201.999595 20.0 "Theoretical m/z 201.999595, Mass diff -0.001 (0 ppm), Formula C4H12NOSi4" +260.131349 10.0 "Theoretical m/z 260.131349, Mass diff 0.131 (0 ppm), Formula C18H16N2" +290.006215 40.0 "Theoretical m/z 290.006215, Mass diff 0.006 (0 ppm), Formula C19H4NOSi" +360.996119 12.0 "Theoretical m/z 360.996119, Mass diff -0.004 (0 ppm), Formula C21H9OSi3" +449.135695 15.0 "Theoretical m/z 449.135695, Mass diff 0.135 (0 ppm), Formula C22H29N2OSi4" + +NAME: M000317_A250009-101-xxx_NA_2497,05_TRUE_VAR5_ALK_Alanine, N-(3-indolylacetyl)- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2497.05 +PRECURSORMZ: 390.631451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30N2O3Si2 +INCHIKEY: FBDCJLXTUCMFLF-QMMMGPOBSA-N +INCHI: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 +SMILES: C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 25 +70.028741 32.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CC(N)C, Annotation [C3H7NO-3H]+, Rule of HR True" +76.039305 24.0 "Theoretical m/z 76.039305, Mass diff 0.039 (517.17 ppm), SMILES O=C(O)CN, Annotation [C2H5NO2+H]+, Rule of HR True" +86.060039 17.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +100.002923 22.0 "Theoretical m/z 100.002923, Mass diff 0.003 (29.23 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-3H]+, Rule of HR True" +102.018573 27.0 "Theoretical m/z 102.018573, Mass diff 0.019 (182.09 ppm), SMILES O=CNCC(=O)O, Annotation [C3H5NO3-H]+, Rule of HR True" +115.026396 12.0 "Theoretical m/z 115.026396, Mass diff 0.026 (229.53 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-2H]+, Rule of HR False" +116.034221 21.0 "Theoretical m/z 116.034221, Mass diff 0.034 (295.01 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3-H]+, Rule of HR True" +117.042046 29.0 "Theoretical m/z 117.042046, Mass diff 0.042 (359.37 ppm), SMILES O=CNC(C(=O)O)C, Annotation [C4H7NO3]+, Rule of HR False" +128.034768 15.0 "Theoretical m/z 128.034768, Mass diff 0.034 (0 ppm), Formula C5H6NO3" +129.042044 47.0 "Theoretical m/z 129.042044, Mass diff 0.042 (325.92 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-2H]+, Rule of HR False" +130.049869 72.0 "Theoretical m/z 130.049869, Mass diff 0.05 (383.61 ppm), SMILES O=C(O)C(NC(=O)C)C, Annotation [C5H9NO3-H]+, Rule of HR True" +144.021129 14.0 "Theoretical m/z 144.021129, Mass diff 0.021 (0 ppm), Formula C9H4O2" +145.028954 32.0 "Theoretical m/z 145.028954, Mass diff 0.028 (0 ppm), Formula C9H5O2" +156.068748 16.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +160.075697 17.0 "Theoretical m/z 160.075697, Mass diff 0.076 (473.11 ppm), SMILES O=CCC2=CNC1=CC=CC=C12, Annotation [C10H9NO+H]+, Rule of HR True" +170.060589 15.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.063117 15.0 "Theoretical m/z 172.063117, Mass diff 0.063 (366.96 ppm), SMILES O=C(N)CC2=CNC1=CC=CC=C12, Annotation [C10H10N2O-2H]+, Rule of HR False" +186.078757 37.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O-2H]+, Rule of HR False" +188.094407 12.0 "Theoretical m/z 188.094407, Mass diff 0.094 (502.16 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O]+, Rule of HR False" +189.102232 13.0 "Theoretical m/z 189.102232, Mass diff 0.102 (540.91 ppm), SMILES O=C(NC)CC2=CNC1=CC=CC=C12, Annotation [C11H12N2O+H]+, Rule of HR True" +200.094412 61.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCC)CC2=CNC1=CC=CC=C12, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.110062 1000.0 "Theoretical m/z 202.110062, Mass diff 0.11 (544.86 ppm), SMILES O=C(NCC)CC2=CNC1=CC=CC=C12, Annotation [C12H14N2O]+, Rule of HR False" +229.097156 112.0 "Theoretical m/z 229.097156, Mass diff 0.097 (424.26 ppm), SMILES O=CC(NC(=O)CC2=CNC1=CC=CC=C12)C, Annotation [C13H14N2O2-H]+, Rule of HR True" +375.06212 35.0 "Theoretical m/z 375.06212, Mass diff 0.062 (0 ppm), Formula C19H15N2O3Si2" +390.179496 92.0 "Theoretical m/z 390.179496, Mass diff 0.179 (0 ppm), Formula C19H30N2O3Si2" + +NAME: M001074_A250013-101-xxx_NA_2504,72_TRUE_VAR5_ALK_Tryptamine, N-acetyl-5-hydroxy- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2504.72 +PRECURSORMZ: 362.621451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H30N2O2Si2 +INCHIKEY: MVAWJSIDNICKHF-UHFFFAOYSA-N +INCHI: InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) +SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 72 +70.028741 31.0 "Theoretical m/z 70.028741, Mass diff 0.029 (410.59 ppm), SMILES O=CNCC, Annotation [C3H7NO-3H]+, Rule of HR True" +72.044391 132.0 "Theoretical m/z 72.044391, Mass diff 0.044 (616.55 ppm), SMILES O=C(NC)C, Annotation [C3H7NO-H]+, Rule of HR True" +76.0313 42.0 "Theoretical m/z 76.0313, Mass diff 0.031 (0 ppm), Formula C6H4" +77.026549 72.0 "Theoretical m/z 77.026549, Mass diff 0.026 (0 ppm), Formula C5H3N" +79.042199 25.0 "Theoretical m/z 79.042199, Mass diff 0.042 (0 ppm), Formula C5H5N" +83.013304 29.0 "Theoretical m/z 83.013304, Mass diff 0.013 (0 ppm), Formula C4H3O2" +86.060039 27.0 "Theoretical m/z 86.060039, Mass diff 0.06 (698.13 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO-H]+, Rule of HR True" +88.075689 22.0 "Theoretical m/z 88.075689, Mass diff 0.076 (860.1 ppm), SMILES O=C(NCC)C, Annotation [C4H9NO+H]+, Rule of HR True" +89.039125 37.0 "Theoretical m/z 89.039125, Mass diff 0.039 (0 ppm), Formula C7H5" +91.01839 23.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +93.03404 17.0 "Theoretical m/z 93.03404, Mass diff 0.033 (0 ppm), Formula C6H5O" +95.013304 11.0 "Theoretical m/z 95.013304, Mass diff 0.013 (0 ppm), Formula C5H3O2" +100.052429 28.0 "Theoretical m/z 100.052429, Mass diff 0.052 (0 ppm), Formula C5H8O2" +101.039125 51.0 "Theoretical m/z 101.039125, Mass diff 0.039 (0 ppm), Formula C8H5" +104.026215 10.0 "Theoretical m/z 104.026215, Mass diff 0.026 (0 ppm), Formula C7H4O" +105.03404 23.0 "Theoretical m/z 105.03404, Mass diff 0.033 (0 ppm), Formula C7H5O" +107.013304 13.0 "Theoretical m/z 107.013304, Mass diff 0.013 (0 ppm), Formula C6H3O2" +113.025997 12.0 "Theoretical m/z 113.025997, Mass diff 0.026 (230.06 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-4H]+, Rule of HR False" +114.033822 22.0 "Theoretical m/z 114.033822, Mass diff 0.034 (296.69 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-3H]+, Rule of HR True" +115.041647 97.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-2H]+, Rule of HR False" +118.065123 15.0 "Theoretical m/z 118.065123, Mass diff 0.065 (551.89 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N+H]+, Rule of HR True" +119.013304 26.0 "Theoretical m/z 119.013304, Mass diff 0.013 (0 ppm), Formula C7H3O2" +121.028954 22.0 "Theoretical m/z 121.028954, Mass diff 0.028 (0 ppm), Formula C7H5O2" +127.041653 22.0 "Theoretical m/z 127.041653, Mass diff 0.042 (327.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-4H]+, Rule of HR False" +128.049478 75.0 "Theoretical m/z 128.049478, Mass diff 0.049 (386.55 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-3H]+, Rule of HR True" +130.065128 72.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +133.052216 34.0 "Theoretical m/z 133.052216, Mass diff 0.052 (392.6 ppm), SMILES OC=1C=CC=2NC=CC=2(C=1), Annotation [C8H7NO]+, Rule of HR False" +135.044604 15.0 "Theoretical m/z 135.044604, Mass diff 0.044 (0 ppm), Formula C8H7O2" +140.050024 13.0 "Theoretical m/z 140.050024, Mass diff 0.049 (0 ppm), Formula C10H6N" +141.057293 18.0 "Theoretical m/z 141.057293, Mass diff 0.057 (406.33 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-4H]+, Rule of HR False" +142.065118 50.0 "Theoretical m/z 142.065118, Mass diff 0.065 (458.58 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-3H]+, Rule of HR True" +144.080768 39.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +145.052222 39.0 "Theoretical m/z 145.052222, Mass diff 0.052 (360.15 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))C, Annotation [C9H9NO-2H]+, Rule of HR False" +146.060047 63.0 "Theoretical m/z 146.060047, Mass diff 0.06 (411.28 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))C, Annotation [C9H9NO-H]+, Rule of HR True" +154.065674 28.0 "Theoretical m/z 154.065674, Mass diff 0.065 (0 ppm), Formula C11H8N" +156.068203 55.0 "Theoretical m/z 156.068203, Mass diff 0.068 (437.2 ppm), SMILES NCCC2=CNC=1C=CC=CC=12, Annotation [C10H12N2-4H]+, Rule of HR False" +159.067862 23.0 "Theoretical m/z 159.067862, Mass diff 0.068 (426.81 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CC, Annotation [C10H11NO-2H]+, Rule of HR False" +160.075687 24.0 "Theoretical m/z 160.075687, Mass diff 0.076 (473.04 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CC, Annotation [C10H11NO-H]+, Rule of HR True" +169.076573 17.0 "Theoretical m/z 169.076573, Mass diff 0.076 (0 ppm), Formula C11H9N2" +170.060589 35.0 "Theoretical m/z 170.060589, Mass diff 0.06 (0 ppm), Formula C11H8NO" +172.076239 51.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.078757 36.0 "Theoretical m/z 174.078757, Mass diff 0.079 (452.63 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))CCN, Annotation [C10H12N2O-2H]+, Rule of HR False" +182.073165 13.0 "Theoretical m/z 182.073165, Mass diff 0.073 (0 ppm), Formula C13H10O" +184.063107 27.0 "Theoretical m/z 184.063107, Mass diff 0.063 (342.97 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O-4H]+, Rule of HR False" +186.078757 74.0 "Theoretical m/z 186.078757, Mass diff 0.079 (423.42 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O-2H]+, Rule of HR False" +188.094407 32.0 "Theoretical m/z 188.094407, Mass diff 0.094 (502.16 ppm), SMILES O=CNCCC2=CNC=1C=CC=CC=12, Annotation [C11H12N2O]+, Rule of HR False" +198.06808 20.0 "Theoretical m/z 198.06808, Mass diff 0.068 (0 ppm), Formula C13H10O2" +200.094412 59.0 "Theoretical m/z 200.094412, Mass diff 0.094 (472.06 ppm), SMILES O=C(NCCC2=CNC=1C=CC=CC=12)C, Annotation [C12H14N2O-2H]+, Rule of HR False" +202.073676 244.0 "Theoretical m/z 202.073676, Mass diff 0.074 (364.73 ppm), SMILES O=CNCCC2=CNC=1C=CC(O)=CC=12, Annotation [C11H12N2O2-2H]+, Rule of HR False" +214.074228 25.0 "Theoretical m/z 214.074228, Mass diff 0.074 (0 ppm), Formula C12H10N2O2" +215.118438 38.0 "Theoretical m/z 215.118438, Mass diff 0.118 (0 ppm), Formula C13H15N2O" +216.0 56.0 "Theoretical m/z 216, Mass diff -0.001 (0 ppm), Formula C18" +218.104981 57.0 "Theoretical m/z 218.104981, Mass diff 0.105 (481.57 ppm), SMILES O=C(NCCC2=CNC=1C=CC(O)=CC=12)C, Annotation [C12H14N2O2]+, Rule of HR False" +227.993706 11.0 "Theoretical m/z 227.993706, Mass diff -0.007 (0 ppm), Formula C10H6NO2Si2" +229.134088 16.0 "Theoretical m/z 229.134088, Mass diff 0.134 (0 ppm), Formula C14H17N2O" +230.003074 77.0 "Theoretical m/z 230.003074, Mass diff 0.003 (0 ppm), Formula C18N" +232.999126 21.0 "Theoretical m/z 232.999126, Mass diff -0.001 (0 ppm), Formula C12H5N2Si2" +244.133754 16.0 "Theoretical m/z 244.133754, Mass diff 0.133 (0 ppm), Formula C15H18NO2" +246.136828 14.0 "Theoretical m/z 246.136828, Mass diff 0.136 (0 ppm), Formula C14H18N2O2" +258.149404 16.0 "Theoretical m/z 258.149404, Mass diff 0.149 (0 ppm), Formula C16H20NO2" +260.131349 26.0 "Theoretical m/z 260.131349, Mass diff 0.131 (0 ppm), Formula C18H16N2" +272.165054 10.0 "Theoretical m/z 272.165054, Mass diff 0.165 (0 ppm), Formula C17H22NO2" +272.994041 20.0 "Theoretical m/z 272.994041, Mass diff -0.007 (0 ppm), Formula C14H5N2OSi2" +287.993706 85.0 "Theoretical m/z 287.993706, Mass diff -0.007 (0 ppm), Formula C15H6NO2Si2" +290.009357 1000.0 "Theoretical m/z 290.009357, Mass diff 0.009 (0 ppm), Formula C15H8NO2Si2" +292.999126 21.0 "Theoretical m/z 292.999126, Mass diff -0.001 (0 ppm), Formula C17H5N2Si2" +302.009357 34.0 "Theoretical m/z 302.009357, Mass diff 0.009 (0 ppm), Formula C16H8NO2Si2" +303.004606 859.0 "Theoretical m/z 303.004606, Mass diff 0.004 (0 ppm), Formula C15H7N2O2Si2" +305.983142 22.0 "Theoretical m/z 305.983142, Mass diff -0.017 (0 ppm), Formula C18H4NOSi2" +318.040657 10.0 "Theoretical m/z 318.040657, Mass diff 0.04 (0 ppm), Formula C17H12NO2Si2" +347.067206 30.0 "Theoretical m/z 347.067206, Mass diff 0.067 (0 ppm), Formula C18H15N2O2Si2" +362.184581 109.0 "Theoretical m/z 362.184581, Mass diff 0.184 (0 ppm), Formula C18H30N2O2Si2" + +NAME: M000717_A252001-101-xxx_NA_2504,62_PRED_VAR5_ALK_Tryptamine, 5-hydroxy- (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2504.62 +PRECURSORMZ: 392.767451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H36N2OSi3 +INCHIKEY: QZAYGJVTTNCVMB-UHFFFAOYSA-N +INCHI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 18 +86.01565 194.0 "Theoretical m/z 86.01565, Mass diff 0.015 (0 ppm), Formula C7H2" +100.076239 91.0 "Theoretical m/z 100.076239, Mass diff 0.076 (0 ppm), Formula C5H10NO" +115.041647 13.0 "Theoretical m/z 115.041647, Mass diff 0.042 (362.15 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N-2H]+, Rule of HR False" +117.057297 17.0 "Theoretical m/z 117.057297, Mass diff 0.057 (489.72 ppm), SMILES C=1C=CC=2NC=CC=2(C=1), Annotation [C8H7N]+, Rule of HR False" +128.049478 15.0 "Theoretical m/z 128.049478, Mass diff 0.049 (386.55 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-3H]+, Rule of HR True" +129.057303 21.0 "Theoretical m/z 129.057303, Mass diff 0.057 (444.21 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-2H]+, Rule of HR False" +130.065128 33.0 "Theoretical m/z 130.065128, Mass diff 0.065 (500.98 ppm), SMILES C=1C=CC2=C(C=1)NC=C2C, Annotation [C9H9N-H]+, Rule of HR True" +144.080768 13.0 "Theoretical m/z 144.080768, Mass diff 0.081 (560.89 ppm), SMILES C=1C=CC2=C(C=1)NC=C2CC, Annotation [C10H11N-H]+, Rule of HR True" +146.060047 29.0 "Theoretical m/z 146.060047, Mass diff 0.06 (411.28 ppm), SMILES OC=1C=CC=2NC=C(C=2(C=1))C, Annotation [C9H9NO-H]+, Rule of HR True" +172.076239 14.0 "Theoretical m/z 172.076239, Mass diff 0.076 (0 ppm), Formula C11H10NO" +174.079313 1000.0 "Theoretical m/z 174.079313, Mass diff 0.079 (0 ppm), Formula C10H10N2O" +188.094963 25.0 "Theoretical m/z 188.094963, Mass diff 0.094 (0 ppm), Formula C11H12N2O" +201.996454 15.0 "Theoretical m/z 201.996454, Mass diff -0.004 (0 ppm), Formula C8H8NSi3" +204.0 18.0 "Theoretical m/z 204, Mass diff -0.001 (0 ppm), Formula C17" +218.203451 51.0 "Theoretical m/z 218.203451, Mass diff 0.203 (0 ppm), Formula C16H26" +288.996119 17.0 "Theoretical m/z 288.996119, Mass diff -0.004 (0 ppm), Formula C15H9OSi3" +303.001464 10.0 "Theoretical m/z 303.001464, Mass diff 0.001 (0 ppm), Formula C19H3N2OSi" +377.096168 27.0 "Theoretical m/z 377.096168, Mass diff 0.096 (0 ppm), Formula C19H21N2OSi3" + +NAME: M000275_A259004-101-xxx_NA_2582,01_TRUE_VAR5_ALK_Inosine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2582.01 +PRECURSORMZ: 556.960451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H44N4O5Si4 +INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N +INCHI: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 8 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 96 +69.992352 32.0 "Theoretical m/z 69.992352, Mass diff 0.008 (109.25 ppm), SMILES OCC(O)N, Annotation [C2H7NO2-7H]+, Rule of HR True" +72.02058 125.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 36.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 41.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +79.029077 15.0 "Theoretical m/z 79.029077, Mass diff 0.029 (368.06 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-3H]+, Rule of HR True" +81.008336 28.0 "Theoretical m/z 81.008336, Mass diff 0.008 (102.91 ppm), SMILES N=CNCCO, Annotation [C3H8N2O-7H]+, Rule of HR True" +83.012755 19.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES OC1COCC1, Annotation [C4H8O2-5H]+, Rule of HR True" +84.008008 68.0 "Theoretical m/z 84.008008, Mass diff 0.008 (95.33 ppm), SMILES OCCOCN, Annotation [C3H9NO2-7H]+, Rule of HR True" +87.007674 30.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 73.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +95.02399 15.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1C=CN=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +96.055624 25.0 "Theoretical m/z 96.055624, Mass diff 0.056 (579.42 ppm), SMILES N1=CNC(N=C)=C1, Annotation [C4H5N3+H]+, Rule of HR True" +97.028403 45.0 "Theoretical m/z 97.028403, Mass diff 0.028 (292.82 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-5H]+, Rule of HR True" +99.044053 58.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-3H]+, Rule of HR True" +101.023324 120.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-3H]+, Rule of HR True" +103.038974 751.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +110.034885 45.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=C(N)C=1N=CNC=1, Annotation [C4H5N3O-H]+, Rule of HR True" +111.066519 71.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N1=CNC(N=CN)=C1, Annotation [C4H6N4+H]+, Rule of HR True" +113.034553 60.0 "Theoretical m/z 113.034553, Mass diff 0.035 (305.78 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-5H]+, Rule of HR True" +115.038972 118.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.054622 168.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-H]+, Rule of HR True" +123.065184 14.0 "Theoretical m/z 123.065184, Mass diff 0.065 (529.95 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4+H]+, Rule of HR True" +124.050535 16.0 "Theoretical m/z 124.050535, Mass diff 0.051 (407.54 ppm), SMILES O=C1NC=NC=C1(N=C), Annotation [C5H5N3O+H]+, Rule of HR True" +125.045787 19.0 "Theoretical m/z 125.045787, Mass diff 0.046 (366.3 ppm), SMILES O=C(N)C=1N=CNC=1(N), Annotation [C4H6N4O-H]+, Rule of HR True" +127.061438 35.0 "Theoretical m/z 127.061438, Mass diff 0.061 (483.76 ppm), SMILES O=C(N)C=1N=CNC=1(N), Annotation [C4H6N4O+H]+, Rule of HR True" +129.029464 252.0 "Theoretical m/z 129.029464, Mass diff 0.029 (228.4 ppm), SMILES N=CNC(O)C(O)CO, Annotation [C4H10N2O3-5H]+, Rule of HR True" +131.045114 126.0 "Theoretical m/z 131.045114, Mass diff 0.045 (344.38 ppm), SMILES N=CNC(O)C(O)CO, Annotation [C4H10N2O3-3H]+, Rule of HR True" +133.049533 234.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +138.029809 46.0 "Theoretical m/z 138.029809, Mass diff 0.03 (216.01 ppm), SMILES O=C(N)C=1N=CN(C=1)CO, Annotation [C5H7N3O2-3H]+, Rule of HR True" +140.045459 18.0 "Theoretical m/z 140.045459, Mass diff 0.045 (324.71 ppm), SMILES O=C(N)C=1N=CN(C=1)CO, Annotation [C5H7N3O2-H]+, Rule of HR True" +141.029464 27.0 "Theoretical m/z 141.029464, Mass diff 0.029 (208.96 ppm), SMILES N=CNC1OCC(O)C1(O), Annotation [C5H10N2O3-5H]+, Rule of HR True" +142.061109 38.0 "Theoretical m/z 142.061109, Mass diff 0.061 (430.35 ppm), SMILES O=C(N)C=1N=CN(C=1)CO, Annotation [C5H7N3O2+H]+, Rule of HR True" +143.045114 128.0 "Theoretical m/z 143.045114, Mass diff 0.045 (315.48 ppm), SMILES N=CNC1OCC(O)C1(O), Annotation [C5H10N2O3-3H]+, Rule of HR True" +145.060764 56.0 "Theoretical m/z 145.060764, Mass diff 0.061 (419.06 ppm), SMILES N=CNC1OCC(O)C1(O), Annotation [C5H10N2O3-H]+, Rule of HR True" +150.076078 23.0 "Theoretical m/z 150.076078, Mass diff 0.076 (507.19 ppm), SMILES OCC1OC(N)C(O)C1(O), Annotation [C5H11NO4+H]+, Rule of HR True" +152.04545 13.0 "Theoretical m/z 152.04545, Mass diff 0.045 (299.01 ppm), SMILES O=C(N)C=1N=CN(C=1)CCO, Annotation [C6H9N3O2-3H]+, Rule of HR True" +153.029474 28.0 "Theoretical m/z 153.029474, Mass diff 0.029 (192.64 ppm), SMILES O=CC=1N=CN(C=1)C(O)CO, Annotation [C6H8N2O3-3H]+, Rule of HR True" +155.045119 14.0 "Theoretical m/z 155.045119, Mass diff 0.045 (291.09 ppm), SMILES N=CNC1OC(C)C(O)C1(O), Annotation [C6H12N2O3-5H]+, Rule of HR True" +156.07675 29.0 "Theoretical m/z 156.07675, Mass diff 0.077 (491.99 ppm), SMILES O=C(N)C=1N=CN(C=1)CCO, Annotation [C6H9N3O2+H]+, Rule of HR True" +157.060769 53.0 "Theoretical m/z 157.060769, Mass diff 0.061 (387.07 ppm), SMILES N=CNC1OC(C)C(O)C1(O), Annotation [C6H12N2O3-3H]+, Rule of HR True" +162.017224 14.0 "Theoretical m/z 162.017224, Mass diff 0.017 (106.32 ppm), SMILES O=C2NC=NC1=C2(N=CN1CO), Annotation [C6H6N4O2-4H]+, Rule of HR False" +163.025049 25.0 "Theoretical m/z 163.025049, Mass diff 0.025 (153.67 ppm), SMILES O=C2NC=NC1=C2(N=CN1CO), Annotation [C6H6N4O2-3H]+, Rule of HR True" +165.040699 19.0 "Theoretical m/z 165.040699, Mass diff 0.041 (246.66 ppm), SMILES O=C2NC=NC1=C2(N=CN1CO), Annotation [C6H6N4O2-H]+, Rule of HR True" +166.048524 64.0 "Theoretical m/z 166.048524, Mass diff 0.049 (292.31 ppm), SMILES O=C2NC=NC1=C2(N=CN1CO), Annotation [C6H6N4O2]+, Rule of HR False" +169.060764 145.0 "Theoretical m/z 169.060764, Mass diff 0.061 (359.55 ppm), SMILES OC2COC(N1C=NC=C1)C2(O), Annotation [C7H10N2O3-H]+, Rule of HR True" +172.071669 12.0 "Theoretical m/z 172.071669, Mass diff 0.072 (416.68 ppm), SMILES O=C(N)C=1N=CN(C=1)C(O)CO, Annotation [C6H9N3O3+H]+, Rule of HR True" +175.025054 11.0 "Theoretical m/z 175.025054, Mass diff 0.025 (143.17 ppm), SMILES O=C2NC=NC1=C2(N=CN1COC), Annotation [C7H8N4O2-5H]+, Rule of HR True" +177.040704 29.0 "Theoretical m/z 177.040704, Mass diff 0.041 (229.97 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCO), Annotation [C7H8N4O2-3H]+, Rule of HR True" +179.056354 13.0 "Theoretical m/z 179.056354, Mass diff 0.056 (314.83 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCO), Annotation [C7H8N4O2-H]+, Rule of HR True" +180.064179 15.0 "Theoretical m/z 180.064179, Mass diff 0.064 (356.55 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCO), Annotation [C7H8N4O2]+, Rule of HR False" +186.087324 23.0 "Theoretical m/z 186.087324, Mass diff 0.087 (469.48 ppm), SMILES O=C(N)C=1N=CN(C=1)COCCO, Annotation [C7H11N3O3+H]+, Rule of HR True" +189.040694 71.0 "Theoretical m/z 189.040694, Mass diff 0.041 (215.31 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCC), Annotation [C8H10N4O2-5H]+, Rule of HR True" +191.056344 39.0 "Theoretical m/z 191.056344, Mass diff 0.056 (295 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCC), Annotation [C8H10N4O2-3H]+, Rule of HR True" +193.035623 455.0 "Theoretical m/z 193.035623, Mass diff 0.036 (184.57 ppm), SMILES O=C2NC=NC1=C2(N=CN1C(O)CO), Annotation [C7H8N4O3-3H]+, Rule of HR True" +203.056344 10.0 "Theoretical m/z 203.056344, Mass diff 0.056 (277.56 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCCC2), Annotation [C9H10N4O2-3H]+, Rule of HR True" +204.040374 21.0 "Theoretical m/z 204.040374, Mass diff 0.04 (197.91 ppm), SMILES O=CC=1N=CN(C=1(N=C))C2OCCC2(O), Annotation [C9H11N3O3-5H]+, Rule of HR True" +205.035613 25.0 "Theoretical m/z 205.035613, Mass diff 0.036 (173.72 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-5H]+, Rule of HR True" +206.043438 25.0 "Theoretical m/z 206.043438, Mass diff 0.043 (210.86 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-4H]+, Rule of HR False" +207.051263 112.0 "Theoretical m/z 207.051263, Mass diff 0.051 (247.65 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-3H]+, Rule of HR True" +209.066913 185.0 "Theoretical m/z 209.066913, Mass diff 0.067 (320.16 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-H]+, Rule of HR True" +215.05635 38.0 "Theoretical m/z 215.05635, Mass diff 0.056 (262.09 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2), Annotation [C10H12N4O2-5H]+, Rule of HR True" +217.072 1000.0 "Theoretical m/z 217.072, Mass diff 0.072 (331.8 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2), Annotation [C10H12N4O2-3H]+, Rule of HR True" +220.059088 17.0 "Theoretical m/z 220.059088, Mass diff 0.059 (268.58 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCCC2(O)), Annotation [C9H10N4O3-2H]+, Rule of HR False" +221.066913 25.0 "Theoretical m/z 221.066913, Mass diff 0.067 (302.77 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCCC2(O)), Annotation [C9H10N4O3-H]+, Rule of HR True" +229.081892 22.0 "Theoretical m/z 229.081892, Mass diff 0.082 (357.61 ppm), SMILES O=CC=1N=CN(C=1)C2OC(CO)C(O)C2(O), Annotation [C9H12N2O5+H]+, Rule of HR True" +230.113539 759.0 "Theoretical m/z 230.113539, Mass diff 0.114 (493.65 ppm), SMILES O=C(N)C=1N=CN(C=1)CC(O)C(O)CCO, Annotation [C9H15N3O4+H]+, Rule of HR True" +233.066919 21.0 "Theoretical m/z 233.066919, Mass diff 0.067 (287.2 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2(O)), Annotation [C10H12N4O3-3H]+, Rule of HR True" +235.082569 15.0 "Theoretical m/z 235.082569, Mass diff 0.083 (351.36 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2(O)), Annotation [C10H12N4O3-H]+, Rule of HR True" +237.061832 307.0 "Theoretical m/z 237.061832, Mass diff 0.062 (260.89 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2(O)), Annotation [C9H10N4O4-H]+, Rule of HR True" +243.108778 233.0 "Theoretical m/z 243.108778, Mass diff 0.109 (447.65 ppm), SMILES OCC2OC(N1C=NC=C1(N=CN))C(O)C2(O), Annotation [C9H14N4O4+H]+, Rule of HR True" +245.124433 552.0 "Theoretical m/z 245.124433, Mass diff 0.124 (507.89 ppm), SMILES O=C(N)C=1N=CN(C=1(N))CC(O)C(O)CCO, Annotation [C9H16N4O4+H]+, Rule of HR True" +248.124098 15.0 "Theoretical m/z 248.124098, Mass diff 0.124 (500.39 ppm), SMILES O=C(NC)C(N)=CNC1OC(CO)C(O)C1(O), Annotation [C9H17N3O5+H]+, Rule of HR True" +257.088031 24.0 "Theoretical m/z 257.088031, Mass diff 0.088 (342.53 ppm), SMILES O=C(N)C=1N=CN(C=1(N))C2OC(CO)C(O)C2(O), Annotation [C9H14N4O5-H]+, Rule of HR True" +258.108442 62.0 "Theoretical m/z 258.108442, Mass diff 0.108 (420.32 ppm), SMILES O=C(NC)C=1N=CN(C=1)C2OC(CO)C(O)C2(O), Annotation [C10H15N3O5+H]+, Rule of HR True" +259.103681 330.0 "Theoretical m/z 259.103681, Mass diff 0.104 (400.31 ppm), SMILES O=C(N)C=1N=CN(C=1(N))C2OC(CO)C(O)C2(O), Annotation [C9H14N4O5+H]+, Rule of HR True" +265.050084 67.0 "Theoretical m/z 265.050084, Mass diff 0.05 (0 ppm), Formula C16H9O4" +279.065734 24.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +280.073559 116.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +281.044998 405.0 "Theoretical m/z 281.044998, Mass diff 0.044 (0 ppm), Formula C16H9O5" +291.000583 10.0 "Theoretical m/z 291.000583, Mass diff 0 (0 ppm), Formula C9H7N4O4Si2" +307.144653 89.0 "Theoretical m/z 307.144653, Mass diff 0.144 (0 ppm), Formula C19H19N2O2" +309.160303 34.0 "Theoretical m/z 309.160303, Mass diff 0.16 (0 ppm), Formula C19H21N2O2" +320.001052 13.0 "Theoretical m/z 320.001052, Mass diff 0.001 (0 ppm), Formula C6H14N3O5Si4" +321.999595 11.0 "Theoretical m/z 321.999595, Mass diff -0.001 (0 ppm), Formula C14H12NOSi4" +323.001599 70.0 "Theoretical m/z 323.001599, Mass diff 0.001 (0 ppm), Formula C15H11O3Si3" +335.001599 31.0 "Theoretical m/z 335.001599, Mass diff 0.001 (0 ppm), Formula C16H11O3Si3" +337.999051 13.0 "Theoretical m/z 337.999051, Mass diff -0.001 (0 ppm), Formula C22N3O2" +339.000583 17.0 "Theoretical m/z 339.000583, Mass diff 0 (0 ppm), Formula C13H7N4O4Si2" +347.001599 10.0 "Theoretical m/z 347.001599, Mass diff 0.001 (0 ppm), Formula C17H11O3Si3" +347.999989 69.0 "Theoretical m/z 347.999989, Mass diff -0.001 (0 ppm), Formula C12H14NO4Si4" +363.000583 17.0 "Theoretical m/z 363.000583, Mass diff 0 (0 ppm), Formula C15H7N4O4Si2" +395.001599 30.0 "Theoretical m/z 395.001599, Mass diff 0.001 (0 ppm), Formula C21H11O3Si3" +453.000323 18.0 "Theoretical m/z 453.000323, Mass diff 0 (0 ppm), Formula C21H13N2O3Si4" +465.995572 10.0 "Theoretical m/z 465.995572, Mass diff -0.005 (0 ppm), Formula C21H12N3O3Si4" +540.220153 11.0 "Theoretical m/z 540.220153, Mass diff 0.22 (0 ppm), Formula C22H42N3O5Si4" +541.121501 65.0 "Theoretical m/z 541.121501, Mass diff 0.121 (0 ppm), Formula C22H29N4O5Si4" + +NAME: M000044_A264001-101-xxx_NA_2622,87_TRUE_VAR5_ALK_Sucrose (8TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2622.87 +PRECURSORMZ: 919.760451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C36H86O11Si8 +INCHIKEY: CZMRCDWAGMRECN-UHFFFAOYSA-N +INCHI: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 +SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 29 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 77 +71.012755 11.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 57.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 18.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 26.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +80.997103 69.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES OCCOCC, Annotation [C4H10O2-9H]+, Rule of HR True" +83.012753 24.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 21.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 22.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 50.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 12.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 23.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCCO, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 57.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 709.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 40.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 18.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCC(OC)OCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.023322 34.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-5H]+, Rule of HR True" +115.03897 24.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 26.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 164.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 21.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.018233 524.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES OC1COC(O)(C)C1(O), Annotation [C5H10O4-5H]+, Rule of HR True" +132.041708 17.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 163.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 16.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)(O)CO, Annotation [C4H10O5+H]+, Rule of HR True" +141.018239 25.0 "Theoretical m/z 141.018239, Mass diff 0.018 (129.35 ppm), SMILES OC1COC(OC)(C)C1(O), Annotation [C6H12O4-7H]+, Rule of HR True" +143.033889 92.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1C(OC(O)(C)C1(O))C, Annotation [C6H12O4-5H]+, Rule of HR True" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OCC1(O)(OCC(O)C1(O)), Annotation [C5H10O5]+, Rule of HR False" +153.075758 19.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 78.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1C(OC(OC)(C)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.013158 99.0 "Theoretical m/z 157.013158, Mass diff 0.013 (83.81 ppm), SMILES OCOC1(OCC(O)C1(O))(C), Annotation [C6H12O5-7H]+, Rule of HR True" +161.044458 10.0 "Theoretical m/z 161.044458, Mass diff 0.044 (276.14 ppm), SMILES OCC1(O)(OC(C)C(O)C1(O)), Annotation [C6H12O5-3H]+, Rule of HR True" +163.060108 19.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.070661 509.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +173.044448 19.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OCC1(OC)(OC(C)C(O)C1(O)), Annotation [C7H14O5-5H]+, Rule of HR True" +175.023711 17.0 "Theoretical m/z 175.023711, Mass diff 0.024 (135.49 ppm), SMILES OCOC1(OCC(O)C1(O))(CO), Annotation [C6H12O6-5H]+, Rule of HR True" +177.039361 19.0 "Theoretical m/z 177.039361, Mass diff 0.039 (222.38 ppm), SMILES OCOC1(OCC(O)C1(O))(CO), Annotation [C6H12O6-3H]+, Rule of HR True" +181.070661 10.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES OCC1OC(O)(CO)C(O)C1(O), Annotation [C6H12O6+H]+, Rule of HR True" +183.086317 33.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOC(OC(O)CO)CO, Annotation [C6H14O6+H]+, Rule of HR True" +185.044453 10.0 "Theoretical m/z 185.044453, Mass diff 0.044 (240.29 ppm), SMILES OCCOC1(OC(C)C(O)C1(O))(C), Annotation [C8H16O5-7H]+, Rule of HR True" +189.039367 110.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1(OCC(O)C1(O))(CO), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 175.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)(CO)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +199.081236 16.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)C(O)OC(O)(CO)CO, Annotation [C6H14O7+H]+, Rule of HR True" +201.039372 11.0 "Theoretical m/z 201.039372, Mass diff 0.039 (195.88 ppm), SMILES OCC1(OCOC)(OC(C)C(O)C1(O)), Annotation [C8H16O6-7H]+, Rule of HR True" +203.055022 41.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCCOC1(OC(C)C(O)C1(O))(CO), Annotation [C8H16O6-5H]+, Rule of HR True" +204.026461 93.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCC(O)OC1(OCC(O)C1(O))(CO), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 20.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1(OC(CO)C(O)C1(O))(CO), Annotation [C7H14O7-3H]+, Rule of HR True" +215.055012 35.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OCC(O)COC1(OC(C)C(O)C1(O))(C), Annotation [C9H18O6-7H]+, Rule of HR True" +217.034276 841.0 "Theoretical m/z 217.034276, Mass diff 0.034 (157.95 ppm), SMILES OCC(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C8H16O7-7H]+, Rule of HR True" +220.057751 17.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1(OC(CO)C(O)C1(O))(CO), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 42.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1(OC(CO)C(O)C1(O))(CO), Annotation [C8H16O7-3H]+, Rule of HR True" +227.076145 13.0 "Theoretical m/z 227.076145, Mass diff 0.076 (335.44 ppm), SMILES OCC(O)C(O)OC(O)(CO)C(O)CO, Annotation [C7H16O8-H]+, Rule of HR True" +229.091795 56.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OC(O)(CO)C(O)CO, Annotation [C7H16O8+H]+, Rule of HR True" +230.042106 66.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCC(OC)OC1(OC(C)C(O)C1(O))(CO), Annotation [C9H18O7-8H]+, Rule of HR False" +233.065581 18.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1(OC(C)C(O)C1(O))(CO), Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 16.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1(OC(CO)C(O)C1(O))(CO), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 211.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(OC(O)C(O)CO)OC(CO)CO, Annotation [C8H18O8+H]+, Rule of HR True" +246.037025 15.0 "Theoretical m/z 246.037025, Mass diff 0.037 (150.51 ppm), SMILES OCC(O)C(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C9H18O8-8H]+, Rule of HR False" +247.04485 18.0 "Theoretical m/z 247.04485, Mass diff 0.045 (181.58 ppm), SMILES OCC(O)C(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C9H18O8-7H]+, Rule of HR True" +257.123091 61.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(O)C(O)C(OC(O)C(O)CO)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.102369 26.0 "Theoretical m/z 259.102369, Mass diff 0.102 (395.25 ppm), SMILES OCC(O)C(O)C(O)OC(O)(CO)C(O)CO, Annotation [C8H18O9+H]+, Rule of HR True" +271.102369 274.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1(OC(CO)C(O)C1(O))(CO), Annotation [C9H18O9+H]+, Rule of HR True" +291.107446 25.0 "Theoretical m/z 291.107446, Mass diff 0.107 (369.23 ppm), SMILES OCC2OC(OC1(OC(C)CC1(O))(C))C(O)C(O)C2(O), Annotation [C12H22O8-3H]+, Rule of HR True" +293.086725 11.0 "Theoretical m/z 293.086725, Mass diff 0.087 (295.99 ppm), SMILES OCC2(OC1OCC(O)C(O)C1(O))(OC(C)C(O)C2(O)), Annotation [C11H20O9-3H]+, Rule of HR True" +305.066128 26.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +317.066128 10.0 "Theoretical m/z 317.066128, Mass diff 0.066 (0 ppm), Formula C16H13O7" +319.045392 100.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +331.081778 48.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +345.061042 14.0 "Theoretical m/z 345.061042, Mass diff 0.06 (0 ppm), Formula C17H13O8" +347.076692 11.0 "Theoretical m/z 347.076692, Mass diff 0.076 (0 ppm), Formula C17H15O8" +360.0 41.0 "Theoretical m/z 360, Mass diff -0.001 (0 ppm), Formula C30" +361.092343 1000.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" +363.994915 51.0 "Theoretical m/z 363.994915, Mass diff -0.006 (0 ppm), Formula C29O" +435.994915 14.0 "Theoretical m/z 435.994915, Mass diff -0.006 (0 ppm), Formula C35O" +437.000458 205.0 "Theoretical m/z 437.000458, Mass diff 0 (0 ppm), Formula C14H21O5Si6" +439.989829 13.0 "Theoretical m/z 439.989829, Mass diff -0.011 (0 ppm), Formula C34O2" +450.152597 14.0 "Theoretical m/z 450.152597, Mass diff 0.152 (0 ppm), Formula C22H26O10" +451.000443 86.0 "Theoretical m/z 451.000443, Mass diff 0 (0 ppm), Formula C12H19O11Si4" + +NAME: M001093_A267009-101-xxx_NA_2679,37_TRUE_VAR5_ALK_Estradiol, 17alpha- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2679.37 +PRECURSORMZ: 416.753451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H40O2Si2 +INCHIKEY: VOXZDWNPVJITMN-SFFUCWETSA-N +INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 +SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 103 +70.077704 28.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 34.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +71.999453 76.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 151.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 283.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054229 284.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.033492 231.0 "Theoretical m/z 81.033492, Mass diff 0.033 (413.48 ppm), SMILES OC1CCCC1, Annotation [C5H10O-5H]+, Rule of HR True" +85.064792 94.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES OC1CCCC1, Annotation [C5H10O-H]+, Rule of HR True" +87.080442 52.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES OC1CCCC1, Annotation [C5H10O+H]+, Rule of HR True" +89.038575 73.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 304.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 203.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 126.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +99.08044 50.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-H]+, Rule of HR True" +101.09609 168.0 "Theoretical m/z 101.09609, Mass diff 0.096 (951.39 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O+H]+, Rule of HR True" +103.054223 113.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 170.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 165.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.080438 15.0 "Theoretical m/z 111.080438, Mass diff 0.08 (724.67 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True" +113.096088 27.0 "Theoretical m/z 113.096088, Mass diff 0.096 (850.34 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-H]+, Rule of HR True" +114.103913 29.0 "Theoretical m/z 114.103913, Mass diff 0.104 (911.52 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O]+, Rule of HR False" +115.111738 543.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O+H]+, Rule of HR True" +118.041317 17.0 "Theoretical m/z 118.041317, Mass diff 0.041 (350.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-4H]+, Rule of HR False" +119.049142 60.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 43.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" +126.103919 23.0 "Theoretical m/z 126.103919, Mass diff 0.104 (824.75 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O-2H]+, Rule of HR False" +127.111744 97.0 "Theoretical m/z 127.111744, Mass diff 0.112 (879.87 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O-H]+, Rule of HR True" +128.119569 202.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O]+, Rule of HR False" +129.127394 1000.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O+H]+, Rule of HR True" +132.093354 20.0 "Theoretical m/z 132.093354, Mass diff 0.093 (707.23 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12]+, Rule of HR False" +133.101179 77.0 "Theoretical m/z 133.101179, Mass diff 0.101 (760.74 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12+H]+, Rule of HR True" +135.080443 84.0 "Theoretical m/z 135.080443, Mass diff 0.08 (595.88 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O-5H]+, Rule of HR True" +139.111744 32.0 "Theoretical m/z 139.111744, Mass diff 0.112 (803.91 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O-H]+, Rule of HR True" +141.127394 133.0 "Theoretical m/z 141.127394, Mass diff 0.127 (903.5 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O+H]+, Rule of HR True" +143.085519 52.0 "Theoretical m/z 143.085519, Mass diff 0.086 (598.04 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +145.064798 77.0 "Theoretical m/z 145.064798, Mass diff 0.065 (446.88 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +150.103924 18.0 "Theoretical m/z 150.103924, Mass diff 0.104 (692.83 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-4H]+, Rule of HR False" +151.111749 48.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True" +152.062052 62.0 "Theoretical m/z 152.062052, Mass diff 0.062 (408.24 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-9H]+, Rule of HR True" +155.143049 57.0 "Theoretical m/z 155.143049, Mass diff 0.143 (922.9 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O+H]+, Rule of HR True" +157.101175 29.0 "Theoretical m/z 157.101175, Mass diff 0.101 (644.42 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-3H]+, Rule of HR True" +159.080438 110.0 "Theoretical m/z 159.080438, Mass diff 0.08 (505.9 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +161.096088 107.0 "Theoretical m/z 161.096088, Mass diff 0.096 (596.82 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-H]+, Rule of HR True" +163.111738 150.0 "Theoretical m/z 163.111738, Mass diff 0.112 (685.51 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O+H]+, Rule of HR True" +165.127389 102.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True" +167.143039 51.0 "Theoretical m/z 167.143039, Mass diff 0.143 (856.52 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-H]+, Rule of HR True" +169.158689 37.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O+H]+, Rule of HR True" +171.174345 27.0 "Theoretical m/z 171.174345, Mass diff 0.174 (1019.56 ppm), SMILES OCC1(C)(CCCC(CC)C1(C)), Annotation [C11H22O+H]+, Rule of HR True" +173.096094 27.0 "Theoretical m/z 173.096094, Mass diff 0.096 (555.45 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +175.111744 38.0 "Theoretical m/z 175.111744, Mass diff 0.112 (638.53 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-H]+, Rule of HR True" +177.127394 166.0 "Theoretical m/z 177.127394, Mass diff 0.127 (719.74 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O+H]+, Rule of HR True" +179.143045 133.0 "Theoretical m/z 179.143045, Mass diff 0.143 (799.13 ppm), SMILES OC1CCC2C(CC)CCCC12(C), Annotation [C12H22O-3H]+, Rule of HR True" +182.108998 18.0 "Theoretical m/z 182.108998, Mass diff 0.109 (598.89 ppm), SMILES C=1C=CC(=C(C=1)CCCCC)CCC, Annotation [C14H21-7H]+, Rule of HR True" +183.174345 31.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES OC1CCC2C(CC)CCCC12(C), Annotation [C12H22O+H]+, Rule of HR True" +185.096099 75.0 "Theoretical m/z 185.096099, Mass diff 0.096 (519.45 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +187.111749 61.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-3H]+, Rule of HR True" +189.127399 140.0 "Theoretical m/z 189.127399, Mass diff 0.127 (674.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-H]+, Rule of HR True" +191.143049 43.0 "Theoretical m/z 191.143049, Mass diff 0.143 (748.95 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O+H]+, Rule of HR True" +193.10117 69.0 "Theoretical m/z 193.10117, Mass diff 0.101 (524.2 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20-7H]+, Rule of HR True" +197.096099 16.0 "Theoretical m/z 197.096099, Mass diff 0.096 (487.81 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +199.111749 48.0 "Theoretical m/z 199.111749, Mass diff 0.112 (561.55 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.127399 116.0 "Theoretical m/z 201.127399, Mass diff 0.127 (633.83 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-H]+, Rule of HR True" +203.143049 127.0 "Theoretical m/z 203.143049, Mass diff 0.143 (704.68 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O+H]+, Rule of HR True" +205.158689 222.0 "Theoretical m/z 205.158689, Mass diff 0.159 (774.09 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)CC, Annotation [C14H20O+H]+, Rule of HR True" +209.132476 11.0 "Theoretical m/z 209.132476, Mass diff 0.132 (633.86 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-5H]+, Rule of HR True" +211.111739 15.0 "Theoretical m/z 211.111739, Mass diff 0.112 (529.57 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +213.127389 23.0 "Theoretical m/z 213.127389, Mass diff 0.127 (598.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.143039 108.0 "Theoretical m/z 215.143039, Mass diff 0.143 (665.3 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-H]+, Rule of HR True" +217.158689 164.0 "Theoretical m/z 217.158689, Mass diff 0.159 (731.29 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O+H]+, Rule of HR True" +218.166523 264.0 "Theoretical m/z 218.166523, Mass diff 0.167 (763.87 ppm), SMILES OC=1C=CC(=C(C=1)CCCCCC)CCC, Annotation [C15H23O-H]+, Rule of HR True" +221.132476 12.0 "Theoretical m/z 221.132476, Mass diff 0.132 (599.44 ppm), SMILES C=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22-5H]+, Rule of HR True" +223.148131 13.0 "Theoretical m/z 223.148131, Mass diff 0.148 (664.27 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24-5H]+, Rule of HR True" +225.127395 12.0 "Theoretical m/z 225.127395, Mass diff 0.127 (566.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +227.143045 25.0 "Theoretical m/z 227.143045, Mass diff 0.143 (630.15 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-3H]+, Rule of HR True" +229.158695 171.0 "Theoretical m/z 229.158695, Mass diff 0.159 (692.99 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-H]+, Rule of HR True" +231.174345 328.0 "Theoretical m/z 231.174345, Mass diff 0.174 (754.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O+H]+, Rule of HR True" +232.145776 386.0 "Theoretical m/z 232.145776, Mass diff 0.146 (628.35 ppm), SMILES OC=1C=CC(=C(C=1)CCCCCCCO)CC, Annotation [C15H23O2-3H]+, Rule of HR True" +235.169264 11.0 "Theoretical m/z 235.169264, Mass diff 0.169 (720.27 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)C(C)CO, Annotation [C15H22O2+H]+, Rule of HR True" +237.163781 19.0 "Theoretical m/z 237.163781, Mass diff 0.164 (691.06 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC4(C)(CCCC34), Annotation [C18H24-3H]+, Rule of HR True" +239.143045 19.0 "Theoretical m/z 239.143045, Mass diff 0.143 (598.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" +241.158685 22.0 "Theoretical m/z 241.158685, Mass diff 0.159 (658.44 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-3H]+, Rule of HR True" +243.174335 78.0 "Theoretical m/z 243.174335, Mass diff 0.174 (717.43 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-H]+, Rule of HR True" +244.18216 202.0 "Theoretical m/z 244.18216, Mass diff 0.182 (746.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O]+, Rule of HR False" +251.107205 13.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.195626 27.0 "Theoretical m/z 253.195626, Mass diff 0.195 (0 ppm), Formula C19H25" +255.174335 39.0 "Theoretical m/z 255.174335, Mass diff 0.174 (683.67 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(CCCC34), Annotation [C18H24O-H]+, Rule of HR True" +256.145789 39.0 "Theoretical m/z 256.145789, Mass diff 0.146 (569.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3C(O)CCC34, Annotation [C17H22O2-2H]+, Rule of HR False" +257.153614 60.0 "Theoretical m/z 257.153614, Mass diff 0.154 (597.72 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3C(O)CCC34, Annotation [C17H22O2-H]+, Rule of HR True" +267.17489 15.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +269.19054 72.0 "Theoretical m/z 269.19054, Mass diff 0.19 (0 ppm), Formula C19H25O" +271.169244 53.0 "Theoretical m/z 271.169244, Mass diff 0.169 (624.52 ppm), SMILES OC=1C=CC(=C(C=1)CCCC2C(C)C(O)CC2)CCC, Annotation [C18H26O2-3H]+, Rule of HR True" +281.00274 10.0 "Theoretical m/z 281.00274, Mass diff 0.002 (0 ppm), Formula C22HO" +283.000402 94.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +283.989829 154.0 "Theoretical m/z 283.989829, Mass diff -0.011 (0 ppm), Formula C21O2" +284.997654 745.0 "Theoretical m/z 284.997654, Mass diff -0.003 (0 ppm), Formula C21HO2" +288.0 25.0 "Theoretical m/z 288, Mass diff -0.001 (0 ppm), Formula C24" +296.997654 75.0 "Theoretical m/z 296.997654, Mass diff -0.003 (0 ppm), Formula C22HO2" +300.992978 10.0 "Theoretical m/z 300.992978, Mass diff -0.008 (0 ppm), Formula C20H5Si2" +309.185455 12.0 "Theoretical m/z 309.185455, Mass diff 0.185 (0 ppm), Formula C21H25O2" +310.998458 35.0 "Theoretical m/z 310.998458, Mass diff -0.002 (0 ppm), Formula C18H7O2Si2" +324.992978 108.0 "Theoretical m/z 324.992978, Mass diff -0.008 (0 ppm), Formula C22H5Si2" +401.139308 13.0 "Theoretical m/z 401.139308, Mass diff 0.139 (0 ppm), Formula C24H25O2Si2" +415.248859 35.0 "Theoretical m/z 415.248859, Mass diff 0.248 (0 ppm), Formula C24H39O2Si2" + +NAME: M000784_A269007-101-xxx_NA_2720,66_TRUE_VAR5_ALK_Estradiol, 17beta- (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2720.66 +PRECURSORMZ: 416.753451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H40O2Si2 +INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N +INCHI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 103 +71.085529 14.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +71.999453 24.0 "Theoretical m/z 71.999453, Mass diff 0.001 (7.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-6H]+, Rule of HR False" +76.030753 52.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 106.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.054229 127.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.033492 125.0 "Theoretical m/z 81.033492, Mass diff 0.033 (413.48 ppm), SMILES OC1CCCC1, Annotation [C5H10O-5H]+, Rule of HR True" +85.064792 45.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES OC1CCCC1, Annotation [C5H10O-H]+, Rule of HR True" +87.080442 20.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES OC1CCCC1, Annotation [C5H10O+H]+, Rule of HR True" +89.038575 29.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 122.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 108.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049139 83.0 "Theoretical m/z 95.049139, Mass diff 0.049 (517.25 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O+H]+, Rule of HR True" +99.08044 27.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-H]+, Rule of HR True" +101.09609 78.0 "Theoretical m/z 101.09609, Mass diff 0.096 (951.39 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O+H]+, Rule of HR True" +103.054223 55.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 97.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 102.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-H]+, Rule of HR True" +109.064794 56.0 "Theoretical m/z 109.064794, Mass diff 0.065 (594.44 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True" +113.096088 17.0 "Theoretical m/z 113.096088, Mass diff 0.096 (850.34 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-H]+, Rule of HR True" +114.103916 19.0 "Theoretical m/z 114.103916, Mass diff 0.104 (911.54 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-H]+, Rule of HR True" +115.111738 308.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O+H]+, Rule of HR True" +119.049142 44.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 37.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" +126.103921 11.0 "Theoretical m/z 126.103921, Mass diff 0.104 (824.77 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-3H]+, Rule of HR True" +127.111744 55.0 "Theoretical m/z 127.111744, Mass diff 0.112 (879.87 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O-H]+, Rule of HR True" +128.119571 130.0 "Theoretical m/z 128.119571, Mass diff 0.12 (934.15 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-H]+, Rule of HR True" +129.127394 987.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC1CCCC1(C)(CC), Annotation [C8H16O+H]+, Rule of HR True" +132.093348 15.0 "Theoretical m/z 132.093348, Mass diff 0.093 (707.18 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True" +133.101179 65.0 "Theoretical m/z 133.101179, Mass diff 0.101 (760.74 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12+H]+, Rule of HR True" +135.080443 70.0 "Theoretical m/z 135.080443, Mass diff 0.08 (595.88 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O-5H]+, Rule of HR True" +139.111744 20.0 "Theoretical m/z 139.111744, Mass diff 0.112 (803.91 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O-H]+, Rule of HR True" +141.127394 112.0 "Theoretical m/z 141.127394, Mass diff 0.127 (903.5 ppm), SMILES OC1CCC2CCCCC12, Annotation [C9H16O+H]+, Rule of HR True" +143.085519 52.0 "Theoretical m/z 143.085519, Mass diff 0.086 (598.04 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +145.064798 59.0 "Theoretical m/z 145.064798, Mass diff 0.065 (446.88 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +150.103917 12.0 "Theoretical m/z 150.103917, Mass diff 0.104 (692.78 ppm), SMILES OC(CCCCCC)C(C)C, Annotation [C10H21O-7H]+, Rule of HR True" +151.111749 36.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True" +153.127399 44.0 "Theoretical m/z 153.127399, Mass diff 0.127 (832.67 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-H]+, Rule of HR True" +155.143049 62.0 "Theoretical m/z 155.143049, Mass diff 0.143 (922.9 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O+H]+, Rule of HR True" +157.101175 28.0 "Theoretical m/z 157.101175, Mass diff 0.101 (644.42 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-3H]+, Rule of HR True" +159.080438 132.0 "Theoretical m/z 159.080438, Mass diff 0.08 (505.9 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +161.096088 101.0 "Theoretical m/z 161.096088, Mass diff 0.096 (596.82 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-H]+, Rule of HR True" +163.111738 176.0 "Theoretical m/z 163.111738, Mass diff 0.112 (685.51 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O+H]+, Rule of HR True" +165.127389 82.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True" +167.143039 51.0 "Theoretical m/z 167.143039, Mass diff 0.143 (856.52 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-H]+, Rule of HR True" +169.158689 45.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O+H]+, Rule of HR True" +171.174345 24.0 "Theoretical m/z 171.174345, Mass diff 0.174 (1019.56 ppm), SMILES OCC1(C)(CCCC(CC)C1(C)), Annotation [C11H22O+H]+, Rule of HR True" +173.096094 27.0 "Theoretical m/z 173.096094, Mass diff 0.096 (555.45 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +175.111744 42.0 "Theoretical m/z 175.111744, Mass diff 0.112 (638.53 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-H]+, Rule of HR True" +177.127394 203.0 "Theoretical m/z 177.127394, Mass diff 0.127 (719.74 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O+H]+, Rule of HR True" +179.143045 149.0 "Theoretical m/z 179.143045, Mass diff 0.143 (799.13 ppm), SMILES OC1CCC2C(CC)CCCC12(C), Annotation [C12H22O-3H]+, Rule of HR True" +182.16652 23.0 "Theoretical m/z 182.16652, Mass diff 0.167 (914.94 ppm), SMILES OC1CCC2C(CC)CCCC12(C), Annotation [C12H22O]+, Rule of HR False" +183.174345 31.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES OC1CCC2C(CC)CCCC12(C), Annotation [C12H22O+H]+, Rule of HR True" +185.096099 71.0 "Theoretical m/z 185.096099, Mass diff 0.096 (519.45 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +187.111749 61.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-3H]+, Rule of HR True" +189.127399 149.0 "Theoretical m/z 189.127399, Mass diff 0.127 (674.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-H]+, Rule of HR True" +191.143049 56.0 "Theoretical m/z 191.143049, Mass diff 0.143 (748.95 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O+H]+, Rule of HR True" +193.10117 92.0 "Theoretical m/z 193.10117, Mass diff 0.101 (524.2 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20-7H]+, Rule of HR True" +196.088274 10.0 "Theoretical m/z 196.088274, Mass diff 0.088 (450.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-6H]+, Rule of HR False" +197.096099 15.0 "Theoretical m/z 197.096099, Mass diff 0.096 (487.81 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +199.111749 49.0 "Theoretical m/z 199.111749, Mass diff 0.112 (561.55 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.127399 140.0 "Theoretical m/z 201.127399, Mass diff 0.127 (633.83 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-H]+, Rule of HR True" +203.143049 154.0 "Theoretical m/z 203.143049, Mass diff 0.143 (704.68 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O+H]+, Rule of HR True" +205.158689 309.0 "Theoretical m/z 205.158689, Mass diff 0.159 (774.09 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)CC, Annotation [C14H20O+H]+, Rule of HR True" +209.132476 11.0 "Theoretical m/z 209.132476, Mass diff 0.132 (633.86 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-5H]+, Rule of HR True" +211.111739 14.0 "Theoretical m/z 211.111739, Mass diff 0.112 (529.57 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +213.127389 27.0 "Theoretical m/z 213.127389, Mass diff 0.127 (598.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.143039 128.0 "Theoretical m/z 215.143039, Mass diff 0.143 (665.3 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-H]+, Rule of HR True" +217.158689 217.0 "Theoretical m/z 217.158689, Mass diff 0.159 (731.29 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O+H]+, Rule of HR True" +218.166523 359.0 "Theoretical m/z 218.166523, Mass diff 0.167 (763.87 ppm), SMILES OC=1C=CC=C(C=1)CCCCCCCCC, Annotation [C15H23O-H]+, Rule of HR True" +221.132476 15.0 "Theoretical m/z 221.132476, Mass diff 0.132 (599.44 ppm), SMILES C=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22-5H]+, Rule of HR True" +223.148131 14.0 "Theoretical m/z 223.148131, Mass diff 0.148 (664.27 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24-5H]+, Rule of HR True" +225.127395 13.0 "Theoretical m/z 225.127395, Mass diff 0.127 (566.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +227.143045 28.0 "Theoretical m/z 227.143045, Mass diff 0.143 (630.15 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-3H]+, Rule of HR True" +229.158695 212.0 "Theoretical m/z 229.158695, Mass diff 0.159 (692.99 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-H]+, Rule of HR True" +231.174345 433.0 "Theoretical m/z 231.174345, Mass diff 0.174 (754.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O+H]+, Rule of HR True" +232.145776 491.0 "Theoretical m/z 232.145776, Mass diff 0.146 (628.35 ppm), SMILES OC=1C=CC=C(C=1)CCCCCCC(O)CC, Annotation [C15H23O2-3H]+, Rule of HR True" +235.169264 10.0 "Theoretical m/z 235.169264, Mass diff 0.169 (720.27 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)C(C)CO, Annotation [C15H22O2+H]+, Rule of HR True" +237.163781 18.0 "Theoretical m/z 237.163781, Mass diff 0.164 (691.06 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC4(C)(CCCC34), Annotation [C18H24-3H]+, Rule of HR True" +239.143045 18.0 "Theoretical m/z 239.143045, Mass diff 0.143 (598.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" +241.158685 23.0 "Theoretical m/z 241.158685, Mass diff 0.159 (658.44 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-3H]+, Rule of HR True" +243.174335 94.0 "Theoretical m/z 243.174335, Mass diff 0.174 (717.43 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-H]+, Rule of HR True" +244.18216 261.0 "Theoretical m/z 244.18216, Mass diff 0.182 (746.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O]+, Rule of HR False" +251.107205 11.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.195626 30.0 "Theoretical m/z 253.195626, Mass diff 0.195 (0 ppm), Formula C19H25" +255.174335 47.0 "Theoretical m/z 255.174335, Mass diff 0.174 (683.67 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(CCCC34), Annotation [C18H24O-H]+, Rule of HR True" +256.145789 47.0 "Theoretical m/z 256.145789, Mass diff 0.146 (569.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3C(O)CCC34, Annotation [C17H22O2-2H]+, Rule of HR False" +257.153614 79.0 "Theoretical m/z 257.153614, Mass diff 0.154 (597.72 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3C(O)CCC34, Annotation [C17H22O2-H]+, Rule of HR True" +267.17489 15.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +267.994915 17.0 "Theoretical m/z 267.994915, Mass diff -0.006 (0 ppm), Formula C21O" +269.19054 95.0 "Theoretical m/z 269.19054, Mass diff 0.19 (0 ppm), Formula C19H25O" +271.169244 79.0 "Theoretical m/z 271.169244, Mass diff 0.169 (624.52 ppm), SMILES OC=1C=CC2=C(C=1)CCC(CCCC(O)CC)C2CC, Annotation [C18H26O2-3H]+, Rule of HR True" +283.000402 110.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +283.989829 186.0 "Theoretical m/z 283.989829, Mass diff -0.011 (0 ppm), Formula C21O2" +284.997654 1000.0 "Theoretical m/z 284.997654, Mass diff -0.003 (0 ppm), Formula C21HO2" +288.0 28.0 "Theoretical m/z 288, Mass diff -0.001 (0 ppm), Formula C24" +296.997654 94.0 "Theoretical m/z 296.997654, Mass diff -0.003 (0 ppm), Formula C22HO2" +300.992978 13.0 "Theoretical m/z 300.992978, Mass diff -0.008 (0 ppm), Formula C20H5Si2" +309.185455 10.0 "Theoretical m/z 309.185455, Mass diff 0.185 (0 ppm), Formula C21H25O2" +310.998458 64.0 "Theoretical m/z 310.998458, Mass diff -0.002 (0 ppm), Formula C18H7O2Si2" +324.992978 142.0 "Theoretical m/z 324.992978, Mass diff -0.008 (0 ppm), Formula C22H5Si2" +401.139308 37.0 "Theoretical m/z 401.139308, Mass diff 0.139 (0 ppm), Formula C24H25O2Si2" +415.248859 48.0 "Theoretical m/z 415.248859, Mass diff 0.248 (0 ppm), Formula C24H39O2Si2" +416.256684 553.0 "Theoretical m/z 416.256684, Mass diff 0.256 (0 ppm), Formula C24H40O2Si2" + +NAME: M001095_A269012-101-xxx_NA_2697,97_TRUE_VAR5_ALK_Estrone (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2697.97 +PRECURSORMZ: 342.554451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H30O2Si +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 102 +70.077704 63.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 89.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +76.030753 143.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 497.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.017844 423.0 "Theoretical m/z 79.017844, Mass diff 0.018 (225.88 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-5H]+, Rule of HR True" +81.033494 261.0 "Theoretical m/z 81.033494, Mass diff 0.033 (413.51 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-3H]+, Rule of HR True" +84.056969 72.0 "Theoretical m/z 84.056969, Mass diff 0.057 (678.21 ppm), SMILES O=C1CCCC1, Annotation [C5H8O]+, Rule of HR False" +85.064794 101.0 "Theoretical m/z 85.064794, Mass diff 0.065 (762.29 ppm), SMILES O=C1CCCC1, Annotation [C5H8O+H]+, Rule of HR True" +87.022925 46.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +89.038575 152.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 460.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 224.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.049142 191.0 "Theoretical m/z 95.049142, Mass diff 0.049 (517.29 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-3H]+, Rule of HR True" +97.064792 292.0 "Theoretical m/z 97.064792, Mass diff 0.065 (667.96 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-H]+, Rule of HR True" +100.030748 67.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +101.038573 149.0 "Theoretical m/z 101.038573, Mass diff 0.039 (381.91 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-5H]+, Rule of HR True" +103.054223 186.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 230.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 598.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-H]+, Rule of HR True" +110.072618 20.0 "Theoretical m/z 110.072618, Mass diff 0.073 (660.16 ppm), SMILES O=C(CC)CCCC, Annotation [C7H13O-3H]+, Rule of HR True" +111.08044 41.0 "Theoretical m/z 111.08044, Mass diff 0.08 (724.69 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O-H]+, Rule of HR True" +113.09609 56.0 "Theoretical m/z 113.09609, Mass diff 0.096 (850.36 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O+H]+, Rule of HR True" +114.103918 128.0 "Theoretical m/z 114.103918, Mass diff 0.104 (911.56 ppm), SMILES O=C(CC)CCCC, Annotation [C7H13O+H]+, Rule of HR True" +115.111738 871.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES O=CC(C)(CC)CC, Annotation [C7H14O+H]+, Rule of HR True" +118.041317 26.0 "Theoretical m/z 118.041317, Mass diff 0.041 (350.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-4H]+, Rule of HR False" +119.049142 95.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.064792 187.0 "Theoretical m/z 121.064792, Mass diff 0.065 (535.47 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" +123.080438 59.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O-3H]+, Rule of HR True" +126.103916 82.0 "Theoretical m/z 126.103916, Mass diff 0.104 (824.73 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O-H]+, Rule of HR True" +127.111738 281.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O+H]+, Rule of HR True" +128.119566 606.0 "Theoretical m/z 128.119566, Mass diff 0.12 (934.11 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O+H]+, Rule of HR True" +131.085529 104.0 "Theoretical m/z 131.085529, Mass diff 0.086 (652.89 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-H]+, Rule of HR True" +133.064788 116.0 "Theoretical m/z 133.064788, Mass diff 0.065 (487.13 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" +135.080438 133.0 "Theoretical m/z 135.080438, Mass diff 0.08 (595.84 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-3H]+, Rule of HR True" +139.111738 74.0 "Theoretical m/z 139.111738, Mass diff 0.112 (803.87 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O+H]+, Rule of HR True" +141.069869 299.0 "Theoretical m/z 141.069869, Mass diff 0.07 (495.53 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +143.085519 104.0 "Theoretical m/z 143.085519, Mass diff 0.086 (598.04 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +145.064798 172.0 "Theoretical m/z 145.064798, Mass diff 0.065 (446.88 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +150.103911 63.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES O=C(CCCCCC)C(C)C, Annotation [C10H19O-5H]+, Rule of HR True" +151.111744 100.0 "Theoretical m/z 151.111744, Mass diff 0.112 (740.02 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O-H]+, Rule of HR True" +152.119562 143.0 "Theoretical m/z 152.119562, Mass diff 0.12 (786.59 ppm), SMILES O=C(CCCCCC)C(C)C, Annotation [C10H19O-3H]+, Rule of HR True" +155.085525 140.0 "Theoretical m/z 155.085525, Mass diff 0.086 (551.77 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-5H]+, Rule of HR True" +157.101175 77.0 "Theoretical m/z 157.101175, Mass diff 0.101 (644.42 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-3H]+, Rule of HR True" +159.080438 82.0 "Theoretical m/z 159.080438, Mass diff 0.08 (505.9 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +161.096088 176.0 "Theoretical m/z 161.096088, Mass diff 0.096 (596.82 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-H]+, Rule of HR True" +163.111738 243.0 "Theoretical m/z 163.111738, Mass diff 0.112 (685.51 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O+H]+, Rule of HR True" +165.127399 190.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O-H]+, Rule of HR True" +167.143049 85.0 "Theoretical m/z 167.143049, Mass diff 0.143 (856.58 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O+H]+, Rule of HR True" +169.158689 59.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=CC1(C)(CCCC(CC)C1(C)), Annotation [C11H20O+H]+, Rule of HR True" +171.11683 64.0 "Theoretical m/z 171.11683, Mass diff 0.117 (683.22 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-3H]+, Rule of HR True" +173.096094 51.0 "Theoretical m/z 173.096094, Mass diff 0.096 (555.45 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +175.111744 60.0 "Theoretical m/z 175.111744, Mass diff 0.112 (638.53 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-H]+, Rule of HR True" +177.127394 257.0 "Theoretical m/z 177.127394, Mass diff 0.127 (719.74 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O+H]+, Rule of HR True" +179.143039 153.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES O=C1CCC2C(CC)CCCC12(C), Annotation [C12H20O-H]+, Rule of HR True" +182.072624 22.0 "Theoretical m/z 182.072624, Mass diff 0.073 (399.03 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" +183.080449 54.0 "Theoretical m/z 183.080449, Mass diff 0.08 (439.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +185.096099 154.0 "Theoretical m/z 185.096099, Mass diff 0.096 (519.45 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +187.111749 106.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-3H]+, Rule of HR True" +189.127399 165.0 "Theoretical m/z 189.127399, Mass diff 0.127 (674.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-H]+, Rule of HR True" +191.143049 56.0 "Theoretical m/z 191.143049, Mass diff 0.143 (748.95 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O+H]+, Rule of HR True" +192.093345 263.0 "Theoretical m/z 192.093345, Mass diff 0.093 (486.17 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20-8H]+, Rule of HR False" +195.11682 36.0 "Theoretical m/z 195.11682, Mass diff 0.117 (599.08 ppm), SMILES C=1C=CC2=C(C=1)CCC3CC(C)CCC23, Annotation [C15H20-5H]+, Rule of HR True" +197.096099 25.0 "Theoretical m/z 197.096099, Mass diff 0.096 (487.81 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +199.111749 76.0 "Theoretical m/z 199.111749, Mass diff 0.112 (561.55 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.127399 206.0 "Theoretical m/z 201.127399, Mass diff 0.127 (633.83 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-H]+, Rule of HR True" +203.143049 255.0 "Theoretical m/z 203.143049, Mass diff 0.143 (704.68 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O+H]+, Rule of HR True" +205.158689 167.0 "Theoretical m/z 205.158689, Mass diff 0.159 (774.09 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)CC, Annotation [C14H20O+H]+, Rule of HR True" +208.088267 11.0 "Theoretical m/z 208.088267, Mass diff 0.088 (424.36 ppm), SMILES O=C(CC)CCCCCCC1=CC=CC=C1, Annotation [C15H21O-9H]+, Rule of HR True" +209.132476 13.0 "Theoretical m/z 209.132476, Mass diff 0.132 (633.86 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-5H]+, Rule of HR True" +211.111739 24.0 "Theoretical m/z 211.111739, Mass diff 0.112 (529.57 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +213.127389 41.0 "Theoretical m/z 213.127389, Mass diff 0.127 (598.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.143039 104.0 "Theoretical m/z 215.143039, Mass diff 0.143 (665.3 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-H]+, Rule of HR True" +217.158689 332.0 "Theoretical m/z 217.158689, Mass diff 0.159 (731.29 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O+H]+, Rule of HR True" +218.166517 871.0 "Theoretical m/z 218.166517, Mass diff 0.167 (763.84 ppm), SMILES O=C(CC)CCCCCCC1=CC=CC=C1, Annotation [C15H21O+H]+, Rule of HR True" +221.096089 17.0 "Theoretical m/z 221.096089, Mass diff 0.096 (434.79 ppm), SMILES O=CC3CCC2C=1C=CC=CC=1CCC2C3(C), Annotation [C16H20O-7H]+, Rule of HR True" +223.148131 13.0 "Theoretical m/z 223.148131, Mass diff 0.148 (664.27 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24-5H]+, Rule of HR True" +225.127395 20.0 "Theoretical m/z 225.127395, Mass diff 0.127 (566.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +227.143045 38.0 "Theoretical m/z 227.143045, Mass diff 0.143 (630.15 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-3H]+, Rule of HR True" +229.158695 154.0 "Theoretical m/z 229.158695, Mass diff 0.159 (692.99 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-H]+, Rule of HR True" +231.174345 222.0 "Theoretical m/z 231.174345, Mass diff 0.174 (754.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O+H]+, Rule of HR True" +237.127389 10.0 "Theoretical m/z 237.127389, Mass diff 0.127 (537.51 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True" +239.106658 17.0 "Theoretical m/z 239.106658, Mass diff 0.107 (446.27 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-5H]+, Rule of HR True" +241.158685 48.0 "Theoretical m/z 241.158685, Mass diff 0.159 (658.44 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-3H]+, Rule of HR True" +244.18216 432.0 "Theoretical m/z 244.18216, Mass diff 0.182 (746.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O]+, Rule of HR False" +247.169264 15.0 "Theoretical m/z 247.169264, Mass diff 0.169 (685.28 ppm), SMILES O=CC(C)C(C)C2CCC=1C=C(O)C=CC=1C2(C), Annotation [C16H22O2+H]+, Rule of HR True" +251.107205 15.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.158695 14.0 "Theoretical m/z 253.158695, Mass diff 0.159 (627.25 ppm), SMILES O=C2CCC3C4CCC=1C=CC=CC=1C4(CCC23(C)), Annotation [C18H22O-H]+, Rule of HR True" +255.137958 26.0 "Theoretical m/z 255.137958, Mass diff 0.138 (541.01 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" +256.145783 26.0 "Theoretical m/z 256.145783, Mass diff 0.146 (569.47 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2]+, Rule of HR False" +257.153608 1000.0 "Theoretical m/z 257.153608, Mass diff 0.154 (597.7 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2+H]+, Rule of HR True" +260.177082 20.0 "Theoretical m/z 260.177082, Mass diff 0.177 (681.08 ppm), SMILES O=C(CCCCCCC1=CC=CC(O)=C1)C(C)CC, Annotation [C17H25O2-H]+, Rule of HR True" +269.153619 23.0 "Theoretical m/z 269.153619, Mass diff 0.154 (571.07 ppm), SMILES O=C(CC)CCCC2CCC=1C=C(O)C=CC=1C2(CC), Annotation [C18H24O2-3H]+, Rule of HR True" +271.169264 55.0 "Theoretical m/z 271.169264, Mass diff 0.169 (624.59 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2+H]+, Rule of HR True" +283.000402 26.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +284.997654 81.0 "Theoretical m/z 284.997654, Mass diff -0.003 (0 ppm), Formula C21HO2" +299.201105 16.0 "Theoretical m/z 299.201105, Mass diff 0.201 (0 ppm), Formula C20H27O2" +309.185455 15.0 "Theoretical m/z 309.185455, Mass diff 0.185 (0 ppm), Formula C21H25O2" +312.974581 15.0 "Theoretical m/z 312.974581, Mass diff -0.026 (0 ppm), Formula C21HO2Si" +325.068481 11.0 "Theoretical m/z 325.068481, Mass diff 0.068 (0 ppm), Formula C21H13O2Si" +327.084131 119.0 "Theoretical m/z 327.084131, Mass diff 0.084 (0 ppm), Formula C21H15O2Si" +341.193682 79.0 "Theoretical m/z 341.193682, Mass diff 0.193 (0 ppm), Formula C21H29O2Si" +342.201507 955.0 "Theoretical m/z 342.201507, Mass diff 0.201 (0 ppm), Formula C21H30O2Si" + +NAME: M000277_A269013-101-xxx_NA_2694,26_TRUE_VAR5_ALK_Cytidine (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2694.26 +PRECURSORMZ: 604.133451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H53N3O5Si5 +INCHIKEY: UHDGCWIWMRVCDJ-XVFCMESISA-N +INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 +SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 1 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +70.028743 57.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=CNC=C, Annotation [C3H5NO-H]+, Rule of HR True" +71.012755 67.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCCOC, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 493.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +77.059706 77.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +81.008338 13.0 "Theoretical m/z 81.008338, Mass diff 0.008 (102.94 ppm), SMILES O=C(N)NC=C, Annotation [C3H6N2O-5H]+, Rule of HR True" +84.044393 26.0 "Theoretical m/z 84.044393, Mass diff 0.044 (528.49 ppm), SMILES O=CN=CC=C, Annotation [C4H5NO+H]+, Rule of HR True" +85.028406 34.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES OC1COCC1, Annotation [C4H8O2-3H]+, Rule of HR True" +86.071272 97.0 "Theoretical m/z 86.071272, Mass diff 0.071 (828.74 ppm), SMILES N=C(N)C=CN, Annotation [C3H7N3+H]+, Rule of HR True" +89.023324 131.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +93.00834 64.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +95.02399 20.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +97.03964 59.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.03489 324.0 "Theoretical m/z 98.03489, Mass diff 0.035 (356.03 ppm), SMILES O=C(N=C(N)C)N, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.015499 664.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-4H]+, Rule of HR False" +103.038974 924.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +111.055288 61.0 "Theoretical m/z 111.055288, Mass diff 0.055 (498.09 ppm), SMILES O=C1N=CC=CN1C, Annotation [C5H6N2O+H]+, Rule of HR True" +113.070942 144.0 "Theoretical m/z 113.070942, Mass diff 0.071 (627.8 ppm), SMILES N=CC=CNCCO, Annotation [C5H10N2O-H]+, Rule of HR True" +115.038972 146.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.054622 310.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-H]+, Rule of HR True" +125.034557 173.0 "Theoretical m/z 125.034557, Mass diff 0.035 (276.46 ppm), SMILES O=C1N=CC=CN1CO, Annotation [C5H6N2O2-H]+, Rule of HR True" +129.06586 171.0 "Theoretical m/z 129.06586, Mass diff 0.066 (510.55 ppm), SMILES N=CC=CNC(O)CO, Annotation [C5H10N2O2-H]+, Rule of HR True" +130.049875 244.0 "Theoretical m/z 130.049875, Mass diff 0.05 (383.65 ppm), SMILES OC1C(OC(C)C1(O))N, Annotation [C5H11NO3-3H]+, Rule of HR True" +133.049533 116.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +140.045459 106.0 "Theoretical m/z 140.045459, Mass diff 0.045 (324.71 ppm), SMILES O=C1N=C(N)C=CN1CO, Annotation [C5H7N3O2-H]+, Rule of HR True" +143.081501 223.0 "Theoretical m/z 143.081501, Mass diff 0.082 (569.93 ppm), SMILES N=CC=CNCOCCO, Annotation [C6H12N2O2-H]+, Rule of HR True" +146.034886 36.0 "Theoretical m/z 146.034886, Mass diff 0.035 (238.95 ppm), SMILES O=C1N=C(N)C=CN1CCC, Annotation [C7H11N3O-7H]+, Rule of HR True" +150.0298 64.0 "Theoretical m/z 150.0298, Mass diff 0.03 (198.66 ppm), SMILES O=C1N=C(N)C=CN1COC, Annotation [C6H9N3O2-5H]+, Rule of HR True" +152.04545 33.0 "Theoretical m/z 152.04545, Mass diff 0.045 (299.01 ppm), SMILES O=C1N=C(N)C=CN1CCO, Annotation [C6H9N3O2-3H]+, Rule of HR True" +153.029474 94.0 "Theoretical m/z 153.029474, Mass diff 0.029 (192.64 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3-3H]+, Rule of HR True" +155.045124 60.0 "Theoretical m/z 155.045124, Mass diff 0.045 (291.12 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3-H]+, Rule of HR True" +156.07675 67.0 "Theoretical m/z 156.07675, Mass diff 0.077 (491.99 ppm), SMILES O=C1N=C(N)C=CN1CCO, Annotation [C6H9N3O2+H]+, Rule of HR True" +157.060774 87.0 "Theoretical m/z 157.060774, Mass diff 0.061 (387.09 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3+H]+, Rule of HR True" +166.061105 73.0 "Theoretical m/z 166.061105, Mass diff 0.061 (368.1 ppm), SMILES O=C1N=C(N)C=CN1COCC, Annotation [C7H11N3O2-3H]+, Rule of HR True" +167.045114 234.0 "Theoretical m/z 167.045114, Mass diff 0.045 (270.14 ppm), SMILES O=C1N=CC=CN1COCCO, Annotation [C7H10N2O3-3H]+, Rule of HR True" +168.040368 361.0 "Theoretical m/z 168.040368, Mass diff 0.04 (240.29 ppm), SMILES O=C1N=C(N)C=CN1C(O)CO, Annotation [C6H9N3O3-3H]+, Rule of HR True" +171.076414 70.0 "Theoretical m/z 171.076414, Mass diff 0.076 (446.87 ppm), SMILES O=C1N=CC=CN1COCCO, Annotation [C7H10N2O3+H]+, Rule of HR True" +182.056024 10.0 "Theoretical m/z 182.056024, Mass diff 0.056 (307.82 ppm), SMILES O=C1N=C(N)C=CN1COCCO, Annotation [C7H11N3O3-3H]+, Rule of HR True" +189.050592 120.0 "Theoretical m/z 189.050592, Mass diff 0.051 (267.68 ppm), SMILES O=C(N)NC1OC(CO)C(O)C1(O), Annotation [C6H12N2O5-3H]+, Rule of HR True" +195.040033 104.0 "Theoretical m/z 195.040033, Mass diff 0.04 (205.3 ppm), SMILES O=C1N=CC=CN1C2OCC(O)C2(O), Annotation [C8H10N2O4-3H]+, Rule of HR True" +197.055683 97.0 "Theoretical m/z 197.055683, Mass diff 0.056 (282.65 ppm), SMILES O=C1N=CC=CN1C2OCC(O)C2(O), Annotation [C8H10N2O4-H]+, Rule of HR True" +204.086653 11.0 "Theoretical m/z 204.086653, Mass diff 0.087 (424.77 ppm), SMILES O=CN(C=C)C1OC(CO)C(O)C1(O), Annotation [C8H13NO5+H]+, Rule of HR True" +215.102629 39.0 "Theoretical m/z 215.102629, Mass diff 0.103 (477.34 ppm), SMILES O=C1N=CC=CN1CC(O)C(O)CCO, Annotation [C9H14N2O4+H]+, Rule of HR True" +217.081897 311.0 "Theoretical m/z 217.081897, Mass diff 0.082 (377.41 ppm), SMILES O=C(N)N(C=C)C1OC(CO)C(O)C1(O), Annotation [C8H14N2O5-H]+, Rule of HR True" +224.047344 184.0 "Theoretical m/z 224.047344, Mass diff 0.047 (0 ppm), Formula C14H8O3" +230.113539 10.0 "Theoretical m/z 230.113539, Mass diff 0.114 (493.65 ppm), SMILES O=C1N=C(N)C=CN1CC(O)C(O)CCO, Annotation [C9H15N3O4+H]+, Rule of HR True" +231.097553 13.0 "Theoretical m/z 231.097553, Mass diff 0.098 (422.31 ppm), SMILES O=CN(C=CCN)C1OC(CO)C(O)C1(O), Annotation [C9H16N2O5-H]+, Rule of HR True" +239.034434 70.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +240.042259 449.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +244.092802 56.0 "Theoretical m/z 244.092802, Mass diff 0.093 (380.34 ppm), SMILES O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(O), Annotation [C9H13N3O5+H]+, Rule of HR True" +245.044998 193.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +254.057909 323.0 "Theoretical m/z 254.057909, Mass diff 0.057 (0 ppm), Formula C15H10O4" +256.037173 1000.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +259.060648 57.0 "Theoretical m/z 259.060648, Mass diff 0.06 (0 ppm), Formula C14H11O5" +267.065734 39.0 "Theoretical m/z 267.065734, Mass diff 0.065 (0 ppm), Formula C16H11O4" +284.068473 176.0 "Theoretical m/z 284.068473, Mass diff 0.068 (0 ppm), Formula C16H12O5" +295.060648 34.0 "Theoretical m/z 295.060648, Mass diff 0.06 (0 ppm), Formula C17H11O5" +311.999989 24.0 "Theoretical m/z 311.999989, Mass diff -0.001 (0 ppm), Formula C9H14NO4Si4" +312.999261 74.0 "Theoretical m/z 312.999261, Mass diff -0.001 (0 ppm), Formula C13H13O2Si4" +327.999854 33.0 "Theoretical m/z 327.999854, Mass diff -0.001 (0 ppm), Formula C16H6N3O2Si2" +356.001052 10.0 "Theoretical m/z 356.001052, Mass diff 0.001 (0 ppm), Formula C9H14N3O5Si4" +357.000323 19.0 "Theoretical m/z 357.000323, Mass diff 0 (0 ppm), Formula C13H13N2O3Si4" +357.999595 19.0 "Theoretical m/z 357.999595, Mass diff -0.001 (0 ppm), Formula C17H12NOSi4" +369.999595 81.0 "Theoretical m/z 369.999595, Mass diff -0.001 (0 ppm), Formula C18H12NOSi4" +384.999261 319.0 "Theoretical m/z 384.999261, Mass diff -0.001 (0 ppm), Formula C19H13O2Si4" +589.28008 23.0 "Theoretical m/z 589.28008, Mass diff 0.28 (0 ppm), Formula C24H53N2O5Si5" + +NAME: M000277_A272005-101-xxx_NA_2697,58_TRUE_VAR5_ALK_Cytidine (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2697.58 +PRECURSORMZ: 531.950451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H45N3O5Si4 +INCHIKEY: UHDGCWIWMRVCDJ-PJYQUQDBSA-N +INCHI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4?,6?,7?,8-/m1/s1 +SMILES: C1=CN(C(=O)N=C1N)[C@H]2C(C(C(O2)CO)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 6 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 87 +70.028743 56.0 "Theoretical m/z 70.028743, Mass diff 0.029 (410.62 ppm), SMILES O=CNC=C, Annotation [C3H5NO-H]+, Rule of HR True" +72.02058 142.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 38.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 41.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +78.992688 39.0 "Theoretical m/z 78.992688, Mass diff 0.007 (92.56 ppm), SMILES O=C(N=CC)N, Annotation [C3H6N2O-7H]+, Rule of HR True" +81.008338 31.0 "Theoretical m/z 81.008338, Mass diff 0.008 (102.94 ppm), SMILES O=C(N)NC=C, Annotation [C3H6N2O-5H]+, Rule of HR True" +83.012755 17.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES OC1COCC1, Annotation [C4H8O2-5H]+, Rule of HR True" +84.044393 35.0 "Theoretical m/z 84.044393, Mass diff 0.044 (528.49 ppm), SMILES O=CN=CC=C, Annotation [C4H5NO+H]+, Rule of HR True" +85.028406 42.0 "Theoretical m/z 85.028406, Mass diff 0.028 (334.18 ppm), SMILES OC1COCC1, Annotation [C4H8O2-3H]+, Rule of HR True" +88.015499 13.0 "Theoretical m/z 88.015499, Mass diff 0.016 (176.13 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-4H]+, Rule of HR False" +89.023324 52.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +93.00834 27.0 "Theoretical m/z 93.00834, Mass diff 0.008 (89.68 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-3H]+, Rule of HR True" +95.02399 41.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O-H]+, Rule of HR True" +97.03964 36.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=C1N=CC=CN1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.03489 144.0 "Theoretical m/z 98.03489, Mass diff 0.035 (356.03 ppm), SMILES O=C(N=C(N)C)N, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.015499 295.0 "Theoretical m/z 100.015499, Mass diff 0.016 (154.99 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-4H]+, Rule of HR False" +103.038974 256.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +109.039638 11.0 "Theoretical m/z 109.039638, Mass diff 0.04 (363.65 ppm), SMILES O=C1N=CC=CN1C, Annotation [C5H6N2O-H]+, Rule of HR True" +110.034885 13.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=C1N=C(N)C=CN1, Annotation [C4H5N3O-H]+, Rule of HR True" +111.055288 35.0 "Theoretical m/z 111.055288, Mass diff 0.055 (498.09 ppm), SMILES O=C1N=CC=CN1C, Annotation [C5H6N2O+H]+, Rule of HR True" +113.070942 52.0 "Theoretical m/z 113.070942, Mass diff 0.071 (627.8 ppm), SMILES N=CC=CNCCO, Annotation [C5H10N2O-H]+, Rule of HR True" +115.038972 55.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.054622 93.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-H]+, Rule of HR True" +122.03489 37.0 "Theoretical m/z 122.03489, Mass diff 0.035 (285.99 ppm), SMILES O=C1N=C(N)C=CN1C, Annotation [C5H7N3O-3H]+, Rule of HR True" +124.050541 23.0 "Theoretical m/z 124.050541, Mass diff 0.051 (407.59 ppm), SMILES O=C1N=C(N)C=CN1C, Annotation [C5H7N3O-H]+, Rule of HR True" +125.034557 77.0 "Theoretical m/z 125.034557, Mass diff 0.035 (276.46 ppm), SMILES O=C1N=CC=CN1CO, Annotation [C5H6N2O2-H]+, Rule of HR True" +127.050207 34.0 "Theoretical m/z 127.050207, Mass diff 0.05 (395.33 ppm), SMILES O=C1N=CC=CN1CO, Annotation [C5H6N2O2+H]+, Rule of HR True" +129.06586 185.0 "Theoretical m/z 129.06586, Mass diff 0.066 (510.55 ppm), SMILES N=CC=CNC(O)CO, Annotation [C5H10N2O2-H]+, Rule of HR True" +131.08151 76.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES N=CC=CNC(O)CO, Annotation [C5H10N2O2+H]+, Rule of HR True" +133.049533 152.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +137.034555 10.0 "Theoretical m/z 137.034555, Mass diff 0.035 (252.22 ppm), SMILES O=C1N=CC=CN1CCO, Annotation [C6H8N2O2-3H]+, Rule of HR True" +138.029809 12.0 "Theoretical m/z 138.029809, Mass diff 0.03 (216.01 ppm), SMILES O=C1N=C(N)C=CN1CO, Annotation [C5H7N3O2-3H]+, Rule of HR True" +139.050205 21.0 "Theoretical m/z 139.050205, Mass diff 0.05 (361.19 ppm), SMILES O=C1N=CC=CN1CCO, Annotation [C6H8N2O2-H]+, Rule of HR True" +140.045459 48.0 "Theoretical m/z 140.045459, Mass diff 0.045 (324.71 ppm), SMILES O=C1N=C(N)C=CN1CO, Annotation [C5H7N3O2-H]+, Rule of HR True" +141.065855 53.0 "Theoretical m/z 141.065855, Mass diff 0.066 (467.06 ppm), SMILES O=C1N=CC=CN1CCO, Annotation [C6H8N2O2+H]+, Rule of HR True" +143.081501 101.0 "Theoretical m/z 143.081501, Mass diff 0.082 (569.93 ppm), SMILES N=CC=CNCOCCO, Annotation [C6H12N2O2-H]+, Rule of HR True" +145.097151 32.0 "Theoretical m/z 145.097151, Mass diff 0.097 (670 ppm), SMILES N=CC=CNCOCCO, Annotation [C6H12N2O2+H]+, Rule of HR True" +150.0298 19.0 "Theoretical m/z 150.0298, Mass diff 0.03 (198.66 ppm), SMILES O=C1N=C(N)C=CN1COC, Annotation [C6H9N3O2-5H]+, Rule of HR True" +151.013824 25.0 "Theoretical m/z 151.013824, Mass diff 0.014 (91.55 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3-5H]+, Rule of HR True" +152.04545 61.0 "Theoretical m/z 152.04545, Mass diff 0.045 (299.01 ppm), SMILES O=C1N=C(N)C=CN1CCO, Annotation [C6H9N3O2-3H]+, Rule of HR True" +155.045124 18.0 "Theoretical m/z 155.045124, Mass diff 0.045 (291.12 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3-H]+, Rule of HR True" +156.07675 19.0 "Theoretical m/z 156.07675, Mass diff 0.077 (491.99 ppm), SMILES O=C1N=C(N)C=CN1CCO, Annotation [C6H9N3O2+H]+, Rule of HR True" +157.060774 34.0 "Theoretical m/z 157.060774, Mass diff 0.061 (387.09 ppm), SMILES O=C1N=CC=CN1C(O)CO, Annotation [C6H8N2O3+H]+, Rule of HR True" +166.061105 49.0 "Theoretical m/z 166.061105, Mass diff 0.061 (368.1 ppm), SMILES O=C1N=C(N)C=CN1COCC, Annotation [C7H11N3O2-3H]+, Rule of HR True" +167.045114 141.0 "Theoretical m/z 167.045114, Mass diff 0.045 (270.14 ppm), SMILES O=C1N=CC=CN1COCCO, Annotation [C7H10N2O3-3H]+, Rule of HR True" +168.040368 383.0 "Theoretical m/z 168.040368, Mass diff 0.04 (240.29 ppm), SMILES O=C1N=C(N)C=CN1C(O)CO, Annotation [C6H9N3O3-3H]+, Rule of HR True" +171.076414 34.0 "Theoretical m/z 171.076414, Mass diff 0.076 (446.87 ppm), SMILES O=C1N=CC=CN1COCCO, Annotation [C7H10N2O3+H]+, Rule of HR True" +174.039697 10.0 "Theoretical m/z 174.039697, Mass diff 0.04 (228.14 ppm), SMILES O=CNC1OC(CO)C(O)C1(O), Annotation [C6H11NO5-3H]+, Rule of HR True" +175.071333 10.0 "Theoretical m/z 175.071333, Mass diff 0.071 (407.62 ppm), SMILES O=C(N=C)NC1OCC(O)C1(O), Annotation [C6H10N2O4+H]+, Rule of HR True" +177.029464 11.0 "Theoretical m/z 177.029464, Mass diff 0.029 (166.46 ppm), SMILES O=C1N=CC=CN1C2OCCC2(O), Annotation [C8H10N2O3-5H]+, Rule of HR True" +181.024383 14.0 "Theoretical m/z 181.024383, Mass diff 0.024 (134.71 ppm), SMILES O=C1N=CC=CN1C(O)C(O)CO, Annotation [C7H10N2O4-5H]+, Rule of HR True" +182.056024 85.0 "Theoretical m/z 182.056024, Mass diff 0.056 (307.82 ppm), SMILES O=C1N=C(N)C=CN1COCCO, Annotation [C7H11N3O3-3H]+, Rule of HR True" +184.071674 279.0 "Theoretical m/z 184.071674, Mass diff 0.072 (389.53 ppm), SMILES O=C1N=C(N)C=CN1COCCO, Annotation [C7H11N3O3-H]+, Rule of HR True" +189.050592 22.0 "Theoretical m/z 189.050592, Mass diff 0.051 (267.68 ppm), SMILES O=C(N)NC1OC(CO)C(O)C1(O), Annotation [C6H12N2O5-3H]+, Rule of HR True" +191.045119 32.0 "Theoretical m/z 191.045119, Mass diff 0.045 (236.23 ppm), SMILES O=C1N=CC=CN1C2OC(C)CC2(O), Annotation [C9H12N2O3-5H]+, Rule of HR True" +193.060769 12.0 "Theoretical m/z 193.060769, Mass diff 0.061 (314.87 ppm), SMILES O=C1N=CC=CN1C2OC(C)CC2(O), Annotation [C9H12N2O3-3H]+, Rule of HR True" +194.056024 16.0 "Theoretical m/z 194.056024, Mass diff 0.056 (288.78 ppm), SMILES O=C1N=C(N)C=CN1C2OCCC2(O), Annotation [C8H11N3O3-3H]+, Rule of HR True" +195.040033 193.0 "Theoretical m/z 195.040033, Mass diff 0.04 (205.3 ppm), SMILES O=C1N=CC=CN1C2OCC(O)C2(O), Annotation [C8H10N2O4-3H]+, Rule of HR True" +203.066242 12.0 "Theoretical m/z 203.066242, Mass diff 0.066 (326.31 ppm), SMILES O=C(N=C)NC1OC(CO)C(O)C1(O), Annotation [C7H12N2O5-H]+, Rule of HR True" +204.086653 12.0 "Theoretical m/z 204.086653, Mass diff 0.087 (424.77 ppm), SMILES O=CN(C=C)C1OC(CO)C(O)C1(O), Annotation [C8H13NO5+H]+, Rule of HR True" +207.063839 21.0 "Theoretical m/z 207.063839, Mass diff 0.064 (308.4 ppm), SMILES O=C1N=C(N)C=CN1C2OC(C)CC2(O), Annotation [C9H13N3O3-4H]+, Rule of HR False" +208.071664 24.0 "Theoretical m/z 208.071664, Mass diff 0.072 (344.54 ppm), SMILES O=C1N=C(N)C=CN1C2OC(C)CC2(O), Annotation [C9H13N3O3-3H]+, Rule of HR True" +210.087314 11.0 "Theoretical m/z 210.087314, Mass diff 0.087 (415.78 ppm), SMILES O=C1N=C(N)C=CN1C2OC(C)CC2(O), Annotation [C9H13N3O3-H]+, Rule of HR True" +211.071338 11.0 "Theoretical m/z 211.071338, Mass diff 0.071 (338.1 ppm), SMILES O=C1N=CC=CN1C2OC(C)C(O)C2(O), Annotation [C9H12N2O4-H]+, Rule of HR True" +212.066578 21.0 "Theoretical m/z 212.066578, Mass diff 0.067 (314.05 ppm), SMILES O=C1N=C(N)C=CN1C2OCC(O)C2(O), Annotation [C8H11N3O4-H]+, Rule of HR True" +215.102629 49.0 "Theoretical m/z 215.102629, Mass diff 0.103 (477.34 ppm), SMILES O=C1N=CC=CN1CC(O)C(O)CCO, Annotation [C9H14N2O4+H]+, Rule of HR True" +217.081897 579.0 "Theoretical m/z 217.081897, Mass diff 0.082 (377.41 ppm), SMILES O=C(N)N(C=C)C1OC(CO)C(O)C1(O), Annotation [C8H14N2O5-H]+, Rule of HR True" +220.092802 14.0 "Theoretical m/z 220.092802, Mass diff 0.093 (421.83 ppm), SMILES O=C(N=CN)NC1OC(CO)C(O)C1(O), Annotation [C7H13N3O5+H]+, Rule of HR True" +223.039519 1000.0 "Theoretical m/z 223.039519, Mass diff 0.039 (0 ppm), Formula C14H7O3" +226.082233 19.0 "Theoretical m/z 226.082233, Mass diff 0.082 (363.86 ppm), SMILES O=C1N=C(N)C=CN1C2OC(C)C(O)C2(O), Annotation [C9H13N3O4-H]+, Rule of HR True" +230.113539 48.0 "Theoretical m/z 230.113539, Mass diff 0.114 (493.65 ppm), SMILES O=C1N=C(N)C=CN1CC(O)C(O)CCO, Annotation [C9H15N3O4+H]+, Rule of HR True" +238.062994 12.0 "Theoretical m/z 238.062994, Mass diff 0.062 (0 ppm), Formula C15H10O3" +239.034434 16.0 "Theoretical m/z 239.034434, Mass diff 0.034 (0 ppm), Formula C14H7O4" +240.042259 193.0 "Theoretical m/z 240.042259, Mass diff 0.042 (0 ppm), Formula C14H8O4" +243.084977 231.0 "Theoretical m/z 243.084977, Mass diff 0.085 (349.7 ppm), SMILES O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(O), Annotation [C9H13N3O5]+, Rule of HR False" +245.044998 473.0 "Theoretical m/z 245.044998, Mass diff 0.044 (0 ppm), Formula C13H9O5" +254.057909 62.0 "Theoretical m/z 254.057909, Mass diff 0.057 (0 ppm), Formula C15H10O4" +256.037173 200.0 "Theoretical m/z 256.037173, Mass diff 0.037 (0 ppm), Formula C14H8O5" +258.052823 109.0 "Theoretical m/z 258.052823, Mass diff 0.052 (0 ppm), Formula C14H10O5" +282.052823 15.0 "Theoretical m/z 282.052823, Mass diff 0.052 (0 ppm), Formula C16H10O5" +284.068473 49.0 "Theoretical m/z 284.068473, Mass diff 0.068 (0 ppm), Formula C16H12O5" +298.084124 24.0 "Theoretical m/z 298.084124, Mass diff 0.084 (0 ppm), Formula C17H14O5" +309.160303 18.0 "Theoretical m/z 309.160303, Mass diff 0.16 (0 ppm), Formula C19H21N2O2" +311.999989 12.0 "Theoretical m/z 311.999989, Mass diff -0.001 (0 ppm), Formula C9H14NO4Si4" +312.999261 63.0 "Theoretical m/z 312.999261, Mass diff -0.001 (0 ppm), Formula C13H13O2Si4" +347.999989 47.0 "Theoretical m/z 347.999989, Mass diff -0.001 (0 ppm), Formula C12H14NO4Si4" +516.126252 26.0 "Theoretical m/z 516.126252, Mass diff 0.126 (0 ppm), Formula C21H30N3O5Si4" + +NAME: M000287_A273001-101-xxx_NA_2679,76_TRUE_VAR5_ALK_Adenosine, alpha- (4TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2679.76 +PRECURSORMZ: 555.976451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H45N5O4Si4 +INCHIKEY: OIRDTQYFTABQOQ-DEGSGYPDSA-N +INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1 +SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 10 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 107 +69.992352 41.0 "Theoretical m/z 69.992352, Mass diff 0.008 (109.25 ppm), SMILES OCC(O)N, Annotation [C2H7NO2-7H]+, Rule of HR True" +72.02058 129.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 36.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +81.044722 29.0 "Theoretical m/z 81.044722, Mass diff 0.045 (552.12 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2+H]+, Rule of HR True" +83.012755 27.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES OC1COCC1, Annotation [C4H8O2-5H]+, Rule of HR True" +84.055624 134.0 "Theoretical m/z 84.055624, Mass diff 0.056 (662.19 ppm), SMILES N=C1NC=NC1, Annotation [C3H5N3+H]+, Rule of HR True" +87.007674 31.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 76.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +95.023991 24.0 "Theoretical m/z 95.023991, Mass diff 0.024 (252.54 ppm), SMILES N=CNCOCC, Annotation [C4H10N2O-7H]+, Rule of HR True" +97.028403 48.0 "Theoretical m/z 97.028403, Mass diff 0.028 (292.82 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-5H]+, Rule of HR True" +99.044053 107.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-3H]+, Rule of HR True" +101.023324 133.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-3H]+, Rule of HR True" +103.038974 757.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +106.062447 10.0 "Theoretical m/z 106.062447, Mass diff 0.062 (589.13 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3]+, Rule of HR False" +108.055624 15.0 "Theoretical m/z 108.055624, Mass diff 0.056 (515.04 ppm), SMILES N(=C)C1=CN=CN=C1, Annotation [C5H5N3+H]+, Rule of HR True" +109.050869 28.0 "Theoretical m/z 109.050869, Mass diff 0.051 (466.68 ppm), SMILES N=C1NC=NC1(=CN), Annotation [C4H6N4-H]+, Rule of HR True" +111.066519 110.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N=C1NC=NC1(=CN), Annotation [C4H6N4+H]+, Rule of HR True" +113.034553 59.0 "Theoretical m/z 113.034553, Mass diff 0.035 (305.78 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-5H]+, Rule of HR True" +115.038972 189.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.019571 178.0 "Theoretical m/z 117.019571, Mass diff 0.02 (167.27 ppm), SMILES N1=CN=C2NC=NC2(=C1), Annotation [C5H4N4-3H]+, Rule of HR True" +121.050871 10.0 "Theoretical m/z 121.050871, Mass diff 0.051 (420.42 ppm), SMILES N1=CN=C2NC=NC2(=C1), Annotation [C5H4N4+H]+, Rule of HR True" +123.065184 25.0 "Theoretical m/z 123.065184, Mass diff 0.065 (529.95 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4+H]+, Rule of HR True" +125.03456 21.0 "Theoretical m/z 125.03456, Mass diff 0.035 (276.48 ppm), SMILES N=CNC1OCCC1(O), Annotation [C5H10N2O2-5H]+, Rule of HR True" +126.077421 25.0 "Theoretical m/z 126.077421, Mass diff 0.077 (614.45 ppm), SMILES N=C1NC=NC1=C(N)N, Annotation [C4H7N5+H]+, Rule of HR True" +127.013814 41.0 "Theoretical m/z 127.013814, Mass diff 0.014 (108.77 ppm), SMILES N=CNC(O)C(O)CO, Annotation [C4H10N2O3-7H]+, Rule of HR True" +129.019576 262.0 "Theoretical m/z 129.019576, Mass diff 0.02 (151.75 ppm), SMILES N2=CN=C1C(N=CN1C)=C2, Annotation [C6H6N4-5H]+, Rule of HR True" +131.035226 119.0 "Theoretical m/z 131.035226, Mass diff 0.035 (268.9 ppm), SMILES N2=CN=C1C(N=CN1C)=C2, Annotation [C6H6N4-3H]+, Rule of HR True" +133.049533 225.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +136.061766 18.0 "Theoretical m/z 136.061766, Mass diff 0.062 (454.16 ppm), SMILES N1=CN=C2NC=NC2(=C1N), Annotation [C5H5N5+H]+, Rule of HR True" +137.045785 29.0 "Theoretical m/z 137.045785, Mass diff 0.046 (334.2 ppm), SMILES N=C1C(N=CN1CO)=CN, Annotation [C5H8N4O-3H]+, Rule of HR True" +138.066181 47.0 "Theoretical m/z 138.066181, Mass diff 0.066 (479.57 ppm), SMILES N=C1C(N=CN1CCO)=C, Annotation [C6H9N3O-H]+, Rule of HR True" +140.081831 16.0 "Theoretical m/z 140.081831, Mass diff 0.082 (584.51 ppm), SMILES N=C1C(N=CN1CCO)=C, Annotation [C6H9N3O+H]+, Rule of HR True" +141.019566 38.0 "Theoretical m/z 141.019566, Mass diff 0.02 (138.77 ppm), SMILES N2=CN=C1C(N=CN1CC)=C2, Annotation [C7H8N4-7H]+, Rule of HR True" +142.049865 39.0 "Theoretical m/z 142.049865, Mass diff 0.05 (351.16 ppm), SMILES OC1C(OC(C)C1(O))NC, Annotation [C6H13NO3-5H]+, Rule of HR True" +143.035216 135.0 "Theoretical m/z 143.035216, Mass diff 0.035 (246.27 ppm), SMILES N2=CN=C1C(N=CN1CC)=C2, Annotation [C7H8N4-5H]+, Rule of HR True" +145.01448 71.0 "Theoretical m/z 145.01448, Mass diff 0.014 (99.86 ppm), SMILES OCN2C=NC1=CN=CN=C12, Annotation [C6H6N4O-5H]+, Rule of HR True" +150.077421 30.0 "Theoretical m/z 150.077421, Mass diff 0.077 (516.14 ppm), SMILES N2=CN=C1C(N=CN1C)=C2N, Annotation [C6H7N5+H]+, Rule of HR True" +151.06143 30.0 "Theoretical m/z 151.06143, Mass diff 0.061 (406.82 ppm), SMILES OCN2C=NC1=CN=CN=C12, Annotation [C6H6N4O+H]+, Rule of HR True" +153.077091 44.0 "Theoretical m/z 153.077091, Mass diff 0.077 (503.86 ppm), SMILES N=C1C(N=CN1CCO)=CN, Annotation [C6H10N4O-H]+, Rule of HR True" +155.045119 18.0 "Theoretical m/z 155.045119, Mass diff 0.045 (291.09 ppm), SMILES N=CNC1OC(C)C(O)C1(O), Annotation [C6H12N2O3-5H]+, Rule of HR True" +157.014485 66.0 "Theoretical m/z 157.014485, Mass diff 0.014 (92.26 ppm), SMILES N2=CN=C1C(N=CN1COC)=C2, Annotation [C7H8N4O-7H]+, Rule of HR True" +161.045785 14.0 "Theoretical m/z 161.045785, Mass diff 0.046 (284.38 ppm), SMILES OCCN2C=NC1=CN=CN=C12, Annotation [C7H8N4O-3H]+, Rule of HR True" +162.04104 31.0 "Theoretical m/z 162.04104, Mass diff 0.041 (253.33 ppm), SMILES OCN2C=NC1=C(N=CN=C12)N, Annotation [C6H7N5O-3H]+, Rule of HR True" +164.05669 51.0 "Theoretical m/z 164.05669, Mass diff 0.057 (345.67 ppm), SMILES OCN2C=NC1=C(N=CN=C12)N, Annotation [C6H7N5O-H]+, Rule of HR True" +165.077085 177.0 "Theoretical m/z 165.077085, Mass diff 0.077 (467.18 ppm), SMILES OCCN2C=NC1=CN=CN=C12, Annotation [C7H8N4O+H]+, Rule of HR True" +168.076755 14.0 "Theoretical m/z 168.076755, Mass diff 0.077 (456.88 ppm), SMILES N=C1C(N=CN1COCCO)=C, Annotation [C7H11N3O2-H]+, Rule of HR True" +169.071994 234.0 "Theoretical m/z 169.071994, Mass diff 0.072 (426 ppm), SMILES N=C1C(N=CN1C(O)CO)=CN, Annotation [C6H10N4O2-H]+, Rule of HR True" +172.061767 10.0 "Theoretical m/z 172.061767, Mass diff 0.062 (359.11 ppm), SMILES N2=CN=C1C(N=CN1CCC)=C2N, Annotation [C8H11N5-5H]+, Rule of HR True" +173.045791 13.0 "Theoretical m/z 173.045791, Mass diff 0.046 (264.69 ppm), SMILES N2=CN=C1C(N=CN1COCC)=C2, Annotation [C8H10N4O-5H]+, Rule of HR True" +175.025054 18.0 "Theoretical m/z 175.025054, Mass diff 0.025 (143.17 ppm), SMILES OCC(O)N2C=NC1=CN=CN=C12, Annotation [C7H8N4O2-5H]+, Rule of HR True" +176.05668 46.0 "Theoretical m/z 176.05668, Mass diff 0.057 (322.05 ppm), SMILES OCCN2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O-3H]+, Rule of HR True" +179.056354 28.0 "Theoretical m/z 179.056354, Mass diff 0.056 (314.83 ppm), SMILES OCC(O)N2C=NC1=CN=CN=C12, Annotation [C7H8N4O2-H]+, Rule of HR True" +180.08798 43.0 "Theoretical m/z 180.08798, Mass diff 0.088 (488.78 ppm), SMILES OCCN2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O+H]+, Rule of HR True" +189.040694 118.0 "Theoretical m/z 189.040694, Mass diff 0.041 (215.31 ppm), SMILES OCCOCN2C=NC1=CN=CN=C12, Annotation [C8H10N4O2-5H]+, Rule of HR True" +191.056344 81.0 "Theoretical m/z 191.056344, Mass diff 0.056 (295 ppm), SMILES OCCOCN2C=NC1=CN=CN=C12, Annotation [C8H10N4O2-3H]+, Rule of HR True" +192.051599 670.0 "Theoretical m/z 192.051599, Mass diff 0.052 (268.74 ppm), SMILES OCC(O)N2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O2-3H]+, Rule of HR True" +203.056344 16.0 "Theoretical m/z 203.056344, Mass diff 0.056 (277.56 ppm), SMILES OC3CCOC3(N2C=NC1=CN=CN=C12), Annotation [C9H10N4O2-3H]+, Rule of HR True" +204.051604 57.0 "Theoretical m/z 204.051604, Mass diff 0.052 (252.96 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-5H]+, Rule of HR True" +206.067254 203.0 "Theoretical m/z 206.067254, Mass diff 0.067 (326.48 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-3H]+, Rule of HR True" +208.082904 272.0 "Theoretical m/z 208.082904, Mass diff 0.083 (398.58 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-H]+, Rule of HR True" +215.05635 35.0 "Theoretical m/z 215.05635, Mass diff 0.056 (262.09 ppm), SMILES OC3CC(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O2-5H]+, Rule of HR True" +217.072 590.0 "Theoretical m/z 217.072, Mass diff 0.072 (331.8 ppm), SMILES OC3CC(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O2-3H]+, Rule of HR True" +220.082904 45.0 "Theoretical m/z 220.082904, Mass diff 0.083 (376.84 ppm), SMILES OC3CCOC3(N2C=NC1=C(N=CN=C12)N), Annotation [C9H11N5O2-H]+, Rule of HR True" +223.082563 11.0 "Theoretical m/z 223.082563, Mass diff 0.083 (370.24 ppm), SMILES OC3COC(N2C=NC1=CN=CN=C12)C3(O), Annotation [C9H10N4O3+H]+, Rule of HR True" +229.129515 20.0 "Theoretical m/z 229.129515, Mass diff 0.13 (565.57 ppm), SMILES N=C1C(N=CN1CC(O)C(O)CCO)=CN, Annotation [C9H16N4O3+H]+, Rule of HR True" +230.113539 833.0 "Theoretical m/z 230.113539, Mass diff 0.114 (493.65 ppm), SMILES OCC2OC(N1C=NC(=CN)C1)C(O)C2(O), Annotation [C9H15N3O4+H]+, Rule of HR True" +233.066919 27.0 "Theoretical m/z 233.066919, Mass diff 0.067 (287.2 ppm), SMILES OC3C(O)C(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O3-3H]+, Rule of HR True" +234.098545 55.0 "Theoretical m/z 234.098545, Mass diff 0.099 (421.13 ppm), SMILES OC3CC(OC3(N2C=NC1=C(N=CN=C12)N))C, Annotation [C10H13N5O2-H]+, Rule of HR True" +236.077808 1000.0 "Theoretical m/z 236.077808, Mass diff 0.078 (329.7 ppm), SMILES OC3COC(N2C=NC1=C(N=CN=C12)N)C3(O), Annotation [C9H11N5O3-H]+, Rule of HR True" +239.113859 13.0 "Theoretical m/z 239.113859, Mass diff 0.114 (476.4 ppm), SMILES OCCC(O)C(O)CN2C=NC1=CN=CN=C12, Annotation [C10H14N4O3+H]+, Rule of HR True" +243.108778 316.0 "Theoretical m/z 243.108778, Mass diff 0.109 (447.65 ppm), SMILES N=C1C(N=CN1C2OC(CO)C(O)C2(O))=CN, Annotation [C9H14N4O4+H]+, Rule of HR True" +245.124433 710.0 "Theoretical m/z 245.124433, Mass diff 0.124 (507.89 ppm), SMILES OCC2OC(N1C=NC(=C(N)N)C1)C(O)C2(O), Annotation [C9H16N4O4+H]+, Rule of HR True" +248.135328 27.0 "Theoretical m/z 248.135328, Mass diff 0.135 (545.68 ppm), SMILES N=C(NC1OC(CO)C(O)C1(O))C(N)=C(N)N, Annotation [C8H17N5O4+H]+, Rule of HR True" +257.124433 23.0 "Theoretical m/z 257.124433, Mass diff 0.124 (484.18 ppm), SMILES OCC2OC(N1C=NC(=CN)C1(=NC))C(O)C2(O), Annotation [C10H16N4O4+H]+, Rule of HR True" +258.119673 91.0 "Theoretical m/z 258.119673, Mass diff 0.12 (463.85 ppm), SMILES N=C1C(N=CN1C2OC(CO)C(O)C2(O))=C(N)N, Annotation [C9H15N5O4+H]+, Rule of HR True" +259.000402 156.0 "Theoretical m/z 259.000402, Mass diff 0 (0 ppm), Formula C19H3Si" +262.120509 18.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +264.126263 157.0 "Theoretical m/z 264.126263, Mass diff 0.126 (0 ppm), Formula C17H16N2O" +267.096192 11.0 "Theoretical m/z 267.096192, Mass diff 0.096 (360.27 ppm), SMILES OCC3OC(N2C=NC1=C(N=CN=C12)N)C(O)C3(O), Annotation [C10H13N5O4]+, Rule of HR False" +278.057909 69.0 "Theoretical m/z 278.057909, Mass diff 0.057 (0 ppm), Formula C17H10O4" +279.065734 105.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +280.073559 172.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +290.00172 11.0 "Theoretical m/z 290.00172, Mass diff 0.001 (0 ppm), Formula C4H12N5O3Si4" +291.999854 20.0 "Theoretical m/z 291.999854, Mass diff -0.001 (0 ppm), Formula C13H6N3O2Si2" +293.001386 21.0 "Theoretical m/z 293.001386, Mass diff 0.001 (0 ppm), Formula C4H13N4O4Si4" +305.001386 13.0 "Theoretical m/z 305.001386, Mass diff 0.001 (0 ppm), Formula C5H13N4O4Si4" +306.136828 168.0 "Theoretical m/z 306.136828, Mass diff 0.136 (0 ppm), Formula C19H18N2O2" +309.160303 11.0 "Theoretical m/z 309.160303, Mass diff 0.16 (0 ppm), Formula C19H21N2O2" +320.001933 35.0 "Theoretical m/z 320.001933, Mass diff 0.001 (0 ppm), Formula C15H10NO2Si3" +321.100108 36.0 "Theoretical m/z 321.100108, Mass diff 0.1 (0 ppm), Formula C19H15NO4" +322.000523 507.0 "Theoretical m/z 322.000523, Mass diff 0 (0 ppm), Formula C16H4N5Si2" +333.000323 19.0 "Theoretical m/z 333.000323, Mass diff 0 (0 ppm), Formula C11H13N2O3Si4" +334.000523 293.0 "Theoretical m/z 334.000523, Mass diff 0 (0 ppm), Formula C17H4N5Si2" +337.131408 45.0 "Theoretical m/z 337.131408, Mass diff 0.131 (0 ppm), Formula C20H19NO4" +347.001599 10.0 "Theoretical m/z 347.001599, Mass diff 0.001 (0 ppm), Formula C17H11O3Si3" +348.000917 55.0 "Theoretical m/z 348.000917, Mass diff 0 (0 ppm), Formula C14H6N5O3Si2" +360.000917 19.0 "Theoretical m/z 360.000917, Mass diff 0 (0 ppm), Formula C15H6N5O3Si2" +362.00172 50.0 "Theoretical m/z 362.00172, Mass diff 0.001 (0 ppm), Formula C10H12N5O3Si4" +375.000583 23.0 "Theoretical m/z 375.000583, Mass diff 0 (0 ppm), Formula C16H7N4O4Si2" +375.999854 53.0 "Theoretical m/z 375.999854, Mass diff -0.001 (0 ppm), Formula C20H6N3O2Si2" +394.000523 22.0 "Theoretical m/z 394.000523, Mass diff 0 (0 ppm), Formula C22H4N5Si2" +436.002996 15.0 "Theoretical m/z 436.002996, Mass diff 0.002 (0 ppm), Formula C21H10N3O3Si3" +450.000658 90.0 "Theoretical m/z 450.000658, Mass diff 0 (0 ppm), Formula C21H12N3O2Si4" +453.000323 15.0 "Theoretical m/z 453.000323, Mass diff 0 (0 ppm), Formula C21H13N2O3Si4" +465.000323 280.0 "Theoretical m/z 465.000323, Mass diff 0 (0 ppm), Formula C22H13N2O3Si4" +540.137486 116.0 "Theoretical m/z 540.137486, Mass diff 0.137 (0 ppm), Formula C22H30N5O4Si4" +555.254861 44.0 "Theoretical m/z 555.254861, Mass diff 0.254 (0 ppm), Formula C22H45N5O4Si4" + +NAME: M001095_A273013-101-xxx_NA_2734,16_TRUE_VAR5_ALK_Estrone (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2734.16 +PRECURSORMZ: 371.596451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H33NO2Si +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 4 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 120 +70.077704 298.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +76.030753 115.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 482.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.017844 532.0 "Theoretical m/z 79.017844, Mass diff 0.018 (225.88 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-5H]+, Rule of HR True" +81.033494 271.0 "Theoretical m/z 81.033494, Mass diff 0.033 (413.51 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-3H]+, Rule of HR True" +82.041319 342.0 "Theoretical m/z 82.041319, Mass diff 0.041 (503.89 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-2H]+, Rule of HR False" +84.056969 1000.0 "Theoretical m/z 84.056969, Mass diff 0.057 (678.21 ppm), SMILES O=C1CCCC1, Annotation [C5H8O]+, Rule of HR False" +87.022925 88.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +89.038575 190.0 "Theoretical m/z 89.038575, Mass diff 0.039 (433.43 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.017839 408.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 236.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +94.041317 279.0 "Theoretical m/z 94.041317, Mass diff 0.041 (439.54 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-4H]+, Rule of HR False" +96.056967 308.0 "Theoretical m/z 96.056967, Mass diff 0.057 (593.41 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-2H]+, Rule of HR False" +99.080442 45.0 "Theoretical m/z 99.080442, Mass diff 0.08 (812.55 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O+H]+, Rule of HR True" +100.030748 83.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +101.038573 98.0 "Theoretical m/z 101.038573, Mass diff 0.039 (381.91 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-5H]+, Rule of HR True" +103.054223 156.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 219.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 420.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-H]+, Rule of HR True" +110.072615 97.0 "Theoretical m/z 110.072615, Mass diff 0.073 (660.14 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O-2H]+, Rule of HR False" +112.088265 52.0 "Theoretical m/z 112.088265, Mass diff 0.088 (788.08 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O]+, Rule of HR False" +114.103913 97.0 "Theoretical m/z 114.103913, Mass diff 0.104 (911.52 ppm), SMILES O=CC(C)(CC)CC, Annotation [C7H14O]+, Rule of HR False" +115.111738 762.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES O=CC(C)(CC)CC, Annotation [C7H14O+H]+, Rule of HR True" +118.041317 42.0 "Theoretical m/z 118.041317, Mass diff 0.041 (350.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-4H]+, Rule of HR False" +119.049142 98.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +120.056967 146.0 "Theoretical m/z 120.056967, Mass diff 0.057 (474.73 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" +122.072613 184.0 "Theoretical m/z 122.072613, Mass diff 0.073 (595.19 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O-4H]+, Rule of HR False" +124.088263 65.0 "Theoretical m/z 124.088263, Mass diff 0.088 (711.8 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O-2H]+, Rule of HR False" +126.103913 142.0 "Theoretical m/z 126.103913, Mass diff 0.104 (824.71 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O]+, Rule of HR False" +127.111738 265.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O+H]+, Rule of HR True" +128.062054 466.0 "Theoretical m/z 128.062054, Mass diff 0.062 (484.8 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" +131.085529 103.0 "Theoretical m/z 131.085529, Mass diff 0.086 (652.89 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-H]+, Rule of HR True" +133.064788 130.0 "Theoretical m/z 133.064788, Mass diff 0.065 (487.13 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" +134.072613 157.0 "Theoretical m/z 134.072613, Mass diff 0.073 (541.89 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-4H]+, Rule of HR False" +137.096088 37.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-H]+, Rule of HR True" +138.103913 146.0 "Theoretical m/z 138.103913, Mass diff 0.104 (752.99 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O]+, Rule of HR False" +141.069869 281.0 "Theoretical m/z 141.069869, Mass diff 0.07 (495.53 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +144.056973 44.0 "Theoretical m/z 144.056973, Mass diff 0.057 (395.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-4H]+, Rule of HR False" +145.064798 153.0 "Theoretical m/z 145.064798, Mass diff 0.065 (446.88 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" +150.103919 31.0 "Theoretical m/z 150.103919, Mass diff 0.104 (692.79 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O-2H]+, Rule of HR False" +151.111744 77.0 "Theoretical m/z 151.111744, Mass diff 0.112 (740.02 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O-H]+, Rule of HR True" +152.119569 133.0 "Theoretical m/z 152.119569, Mass diff 0.12 (786.64 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O]+, Rule of HR False" +155.085525 103.0 "Theoretical m/z 155.085525, Mass diff 0.086 (551.77 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-5H]+, Rule of HR True" +157.101175 75.0 "Theoretical m/z 157.101175, Mass diff 0.101 (644.42 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-3H]+, Rule of HR True" +159.080438 89.0 "Theoretical m/z 159.080438, Mass diff 0.08 (505.9 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +161.096088 164.0 "Theoretical m/z 161.096088, Mass diff 0.096 (596.82 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-H]+, Rule of HR True" +163.111738 293.0 "Theoretical m/z 163.111738, Mass diff 0.112 (685.51 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O+H]+, Rule of HR True" +165.127399 177.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O-H]+, Rule of HR True" +167.143049 76.0 "Theoretical m/z 167.143049, Mass diff 0.143 (856.58 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O+H]+, Rule of HR True" +169.158689 46.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=CC1(C)(CCCC(CC)C1(C)), Annotation [C11H20O+H]+, Rule of HR True" +171.11683 61.0 "Theoretical m/z 171.11683, Mass diff 0.117 (683.22 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-3H]+, Rule of HR True" +173.096094 52.0 "Theoretical m/z 173.096094, Mass diff 0.096 (555.45 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +175.111744 64.0 "Theoretical m/z 175.111744, Mass diff 0.112 (638.53 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-H]+, Rule of HR True" +177.127394 208.0 "Theoretical m/z 177.127394, Mass diff 0.127 (719.74 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O+H]+, Rule of HR True" +179.143039 163.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES O=C1CCC2C(CC)CCCC12(C), Annotation [C12H20O-H]+, Rule of HR True" +182.072624 23.0 "Theoretical m/z 182.072624, Mass diff 0.073 (399.03 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" +183.080449 49.0 "Theoretical m/z 183.080449, Mass diff 0.08 (439.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +185.096099 162.0 "Theoretical m/z 185.096099, Mass diff 0.096 (519.45 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +187.111749 109.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-3H]+, Rule of HR True" +189.127399 202.0 "Theoretical m/z 189.127399, Mass diff 0.127 (674.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-H]+, Rule of HR True" +191.143049 64.0 "Theoretical m/z 191.143049, Mass diff 0.143 (748.95 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O+H]+, Rule of HR True" +193.10117 65.0 "Theoretical m/z 193.10117, Mass diff 0.101 (524.2 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20-7H]+, Rule of HR True" +195.11682 33.0 "Theoretical m/z 195.11682, Mass diff 0.117 (599.08 ppm), SMILES C=1C=CC2=C(C=1)CCC3CC(C)CCC23, Annotation [C15H20-5H]+, Rule of HR True" +197.096099 29.0 "Theoretical m/z 197.096099, Mass diff 0.096 (487.81 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" +199.111749 76.0 "Theoretical m/z 199.111749, Mass diff 0.112 (561.55 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.127399 185.0 "Theoretical m/z 201.127399, Mass diff 0.127 (633.83 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-H]+, Rule of HR True" +203.143049 215.0 "Theoretical m/z 203.143049, Mass diff 0.143 (704.68 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O+H]+, Rule of HR True" +205.158689 304.0 "Theoretical m/z 205.158689, Mass diff 0.159 (774.09 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)CC, Annotation [C14H20O+H]+, Rule of HR True" +208.124651 14.0 "Theoretical m/z 208.124651, Mass diff 0.125 (599.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-6H]+, Rule of HR False" +209.132476 23.0 "Theoretical m/z 209.132476, Mass diff 0.132 (633.86 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-5H]+, Rule of HR True" +211.111739 33.0 "Theoretical m/z 211.111739, Mass diff 0.112 (529.57 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +213.127389 38.0 "Theoretical m/z 213.127389, Mass diff 0.127 (598.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.143039 116.0 "Theoretical m/z 215.143039, Mass diff 0.143 (665.3 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-H]+, Rule of HR True" +217.158689 197.0 "Theoretical m/z 217.158689, Mass diff 0.159 (731.29 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O+H]+, Rule of HR True" +218.16652 347.0 "Theoretical m/z 218.16652, Mass diff 0.167 (763.85 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2C)C(C)CC, Annotation [C15H22O]+, Rule of HR False" +221.096089 15.0 "Theoretical m/z 221.096089, Mass diff 0.096 (434.79 ppm), SMILES O=CC3CCC2C=1C=CC=CC=1CCC2C3(C), Annotation [C16H20O-7H]+, Rule of HR True" +223.148131 16.0 "Theoretical m/z 223.148131, Mass diff 0.148 (664.27 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24-5H]+, Rule of HR True" +225.127395 21.0 "Theoretical m/z 225.127395, Mass diff 0.127 (566.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" +227.143045 34.0 "Theoretical m/z 227.143045, Mass diff 0.143 (630.15 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-3H]+, Rule of HR True" +229.158695 359.0 "Theoretical m/z 229.158695, Mass diff 0.159 (692.99 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-H]+, Rule of HR True" +231.174345 553.0 "Theoretical m/z 231.174345, Mass diff 0.174 (754.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O+H]+, Rule of HR True" +234.149404 18.0 "Theoretical m/z 234.149404, Mass diff 0.149 (0 ppm), Formula C14H20NO2" +237.127389 19.0 "Theoretical m/z 237.127389, Mass diff 0.127 (537.51 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True" +239.106658 28.0 "Theoretical m/z 239.106658, Mass diff 0.107 (446.27 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-5H]+, Rule of HR True" +241.158685 33.0 "Theoretical m/z 241.158685, Mass diff 0.159 (658.44 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-3H]+, Rule of HR True" +242.16651 35.0 "Theoretical m/z 242.16651, Mass diff 0.167 (688.06 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-2H]+, Rule of HR False" +243.174335 53.0 "Theoretical m/z 243.174335, Mass diff 0.174 (717.43 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-H]+, Rule of HR True" +244.18216 76.0 "Theoretical m/z 244.18216, Mass diff 0.182 (746.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O]+, Rule of HR False" +248.08373 21.0 "Theoretical m/z 248.08373, Mass diff 0.083 (0 ppm), Formula C17H12O2" +249.992903 12.0 "Theoretical m/z 249.992903, Mass diff -0.008 (0 ppm), Formula C17NO2" +251.107205 24.0 "Theoretical m/z 251.107205, Mass diff 0.107 (0 ppm), Formula C17H15O2" +253.158695 32.0 "Theoretical m/z 253.158695, Mass diff 0.159 (627.25 ppm), SMILES O=C2CCC3C4CCC=1C=CC=CC=1C4(CCC23(C)), Annotation [C18H22O-H]+, Rule of HR True" +255.137958 50.0 "Theoretical m/z 255.137958, Mass diff 0.138 (541.01 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" +257.153608 85.0 "Theoretical m/z 257.153608, Mass diff 0.154 (597.7 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2+H]+, Rule of HR True" +265.007825 15.0 "Theoretical m/z 265.007825, Mass diff 0.007 (0 ppm), Formula C22H" +266.154489 15.0 "Theoretical m/z 266.154489, Mass diff 0.154 (0 ppm), Formula C18H20NO" +267.17489 60.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +269.153619 58.0 "Theoretical m/z 269.153619, Mass diff 0.154 (571.07 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True" +271.169264 151.0 "Theoretical m/z 271.169264, Mass diff 0.169 (624.59 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2+H]+, Rule of HR True" +281.00274 87.0 "Theoretical m/z 281.00274, Mass diff 0.002 (0 ppm), Formula C22HO" +283.000402 224.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +286.180704 30.0 "Theoretical m/z 286.180704, Mass diff 0.18 (0 ppm), Formula C18H24NO2" +294.00113 13.0 "Theoretical m/z 294.00113, Mass diff 0.001 (0 ppm), Formula C18H4NO2Si" +295.000402 20.0 "Theoretical m/z 295.000402, Mass diff 0 (0 ppm), Formula C22H3Si" +295.995651 25.0 "Theoretical m/z 295.995651, Mass diff -0.005 (0 ppm), Formula C21H2NSi" +297.992903 36.0 "Theoretical m/z 297.992903, Mass diff -0.008 (0 ppm), Formula C21NO2" +307.021531 12.0 "Theoretical m/z 307.021531, Mass diff 0.021 (0 ppm), Formula C20H7O2Si" +307.995651 12.0 "Theoretical m/z 307.995651, Mass diff -0.005 (0 ppm), Formula C22H2NSi" +309.185455 20.0 "Theoretical m/z 309.185455, Mass diff 0.185 (0 ppm), Formula C21H25O2" +309.992903 28.0 "Theoretical m/z 309.992903, Mass diff -0.008 (0 ppm), Formula C22NO2" +312.008553 140.0 "Theoretical m/z 312.008553, Mass diff 0.008 (0 ppm), Formula C22H2NO2" +323.052831 94.0 "Theoretical m/z 323.052831, Mass diff 0.052 (0 ppm), Formula C21H11O2Si" +326.006215 18.0 "Theoretical m/z 326.006215, Mass diff 0.006 (0 ppm), Formula C22H4NOSi" +337.96983 15.0 "Theoretical m/z 337.96983, Mass diff -0.031 (0 ppm), Formula C22NO2Si" +339.084131 41.0 "Theoretical m/z 339.084131, Mass diff 0.084 (0 ppm), Formula C22H15O2Si" +339.98548 650.0 "Theoretical m/z 339.98548, Mass diff -0.015 (0 ppm), Formula C22H2NO2Si" +343.115431 33.0 "Theoretical m/z 343.115431, Mass diff 0.115 (0 ppm), Formula C22H19O2Si" +356.11068 69.0 "Theoretical m/z 356.11068, Mass diff 0.11 (0 ppm), Formula C22H18NO2Si" +370.220231 23.0 "Theoretical m/z 370.220231, Mass diff 0.22 (0 ppm), Formula C22H32NO2Si" +371.228056 481.0 "Theoretical m/z 371.228056, Mass diff 0.228 (0 ppm), Formula C22H33NO2Si" + +NAME: M001095_A273015-101-xxx_NA_2739,99_TRUE_VAR5_ALK_Estrone (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2739.99 +PRECURSORMZ: 371.596451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H33NO2Si +INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N +INCHI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 103 +70.077704 172.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 195.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +76.030753 70.0 "Theoretical m/z 76.030753, Mass diff 0.031 (404.64 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.038578 188.0 "Theoretical m/z 77.038578, Mass diff 0.039 (501.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.017844 216.0 "Theoretical m/z 79.017844, Mass diff 0.018 (225.88 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-5H]+, Rule of HR True" +81.033494 175.0 "Theoretical m/z 81.033494, Mass diff 0.033 (413.51 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-3H]+, Rule of HR True" +83.049144 231.0 "Theoretical m/z 83.049144, Mass diff 0.049 (592.1 ppm), SMILES O=C1CCCC1, Annotation [C5H8O-H]+, Rule of HR True" +84.056969 402.0 "Theoretical m/z 84.056969, Mass diff 0.057 (678.21 ppm), SMILES O=C1CCCC1, Annotation [C5H8O]+, Rule of HR False" +87.022925 1000.0 "Theoretical m/z 87.022925, Mass diff 0.023 (263.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" +90.010014 14.0 "Theoretical m/z 90.010014, Mass diff 0.01 (111.26 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-4H]+, Rule of HR False" +91.017839 160.0 "Theoretical m/z 91.017839, Mass diff 0.018 (196.03 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-3H]+, Rule of HR True" +93.033489 106.0 "Theoretical m/z 93.033489, Mass diff 0.033 (360.1 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +94.041317 110.0 "Theoretical m/z 94.041317, Mass diff 0.041 (439.54 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-4H]+, Rule of HR False" +95.049142 119.0 "Theoretical m/z 95.049142, Mass diff 0.049 (517.29 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-3H]+, Rule of HR True" +96.056967 157.0 "Theoretical m/z 96.056967, Mass diff 0.057 (593.41 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O-2H]+, Rule of HR False" +99.080442 35.0 "Theoretical m/z 99.080442, Mass diff 0.08 (812.55 ppm), SMILES O=C1CCCC1C, Annotation [C6H10O+H]+, Rule of HR True" +100.030748 37.0 "Theoretical m/z 100.030748, Mass diff 0.031 (307.48 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-6H]+, Rule of HR False" +101.038573 145.0 "Theoretical m/z 101.038573, Mass diff 0.039 (381.91 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-5H]+, Rule of HR True" +103.054223 60.0 "Theoretical m/z 103.054223, Mass diff 0.054 (526.44 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.033494 80.0 "Theoretical m/z 105.033494, Mass diff 0.033 (318.99 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-3H]+, Rule of HR True" +107.049144 162.0 "Theoretical m/z 107.049144, Mass diff 0.049 (459.29 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O-H]+, Rule of HR True" +110.072618 42.0 "Theoretical m/z 110.072618, Mass diff 0.073 (660.16 ppm), SMILES O=C(CC)CCCC, Annotation [C7H13O-3H]+, Rule of HR True" +111.08044 55.0 "Theoretical m/z 111.08044, Mass diff 0.08 (724.69 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O-H]+, Rule of HR True" +113.09609 27.0 "Theoretical m/z 113.09609, Mass diff 0.096 (850.36 ppm), SMILES O=C1CCCC1(C)C, Annotation [C7H12O+H]+, Rule of HR True" +114.103918 38.0 "Theoretical m/z 114.103918, Mass diff 0.104 (911.56 ppm), SMILES O=C(CC)CCCC, Annotation [C7H13O+H]+, Rule of HR True" +115.111738 311.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES O=CC(C)(CC)CC, Annotation [C7H14O+H]+, Rule of HR True" +118.041317 17.0 "Theoretical m/z 118.041317, Mass diff 0.041 (350.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-4H]+, Rule of HR False" +119.049142 36.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" +120.056966 55.0 "Theoretical m/z 120.056966, Mass diff 0.057 (474.71 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O-7H]+, Rule of HR True" +122.072616 79.0 "Theoretical m/z 122.072616, Mass diff 0.073 (595.21 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O-5H]+, Rule of HR True" +125.096088 33.0 "Theoretical m/z 125.096088, Mass diff 0.096 (768.7 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O-H]+, Rule of HR True" +126.103916 43.0 "Theoretical m/z 126.103916, Mass diff 0.104 (824.73 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O-H]+, Rule of HR True" +127.111738 90.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES O=C1CCCC1(C)CC, Annotation [C8H14O+H]+, Rule of HR True" +128.119566 168.0 "Theoretical m/z 128.119566, Mass diff 0.12 (934.11 ppm), SMILES O=C(CC)CCCCC, Annotation [C8H15O+H]+, Rule of HR True" +129.069879 193.0 "Theoretical m/z 129.069879, Mass diff 0.07 (541.7 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" +132.056963 20.0 "Theoretical m/z 132.056963, Mass diff 0.057 (431.54 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False" +133.064788 49.0 "Theoretical m/z 133.064788, Mass diff 0.065 (487.13 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" +134.072621 57.0 "Theoretical m/z 134.072621, Mass diff 0.073 (541.95 ppm), SMILES O=C(CC)CCCCCC, Annotation [C9H17O-7H]+, Rule of HR True" +135.080438 58.0 "Theoretical m/z 135.080438, Mass diff 0.08 (595.84 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-3H]+, Rule of HR True" +138.103921 27.0 "Theoretical m/z 138.103921, Mass diff 0.104 (753.05 ppm), SMILES O=C(CC)CCCCCC, Annotation [C9H17O-3H]+, Rule of HR True" +139.111738 41.0 "Theoretical m/z 139.111738, Mass diff 0.112 (803.87 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O+H]+, Rule of HR True" +141.069869 103.0 "Theoretical m/z 141.069869, Mass diff 0.07 (495.53 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" +143.085519 209.0 "Theoretical m/z 143.085519, Mass diff 0.086 (598.04 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" +146.072623 20.0 "Theoretical m/z 146.072623, Mass diff 0.073 (497.42 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" +150.103911 11.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES O=C(CCCCCC)C(C)C, Annotation [C10H19O-5H]+, Rule of HR True" +151.111744 32.0 "Theoretical m/z 151.111744, Mass diff 0.112 (740.02 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O-H]+, Rule of HR True" +152.119562 50.0 "Theoretical m/z 152.119562, Mass diff 0.12 (786.59 ppm), SMILES O=C(CCCCCC)C(C)C, Annotation [C10H19O-3H]+, Rule of HR True" +153.127394 54.0 "Theoretical m/z 153.127394, Mass diff 0.127 (832.64 ppm), SMILES O=C1CCC2CCCCC12(C), Annotation [C10H16O+H]+, Rule of HR True" +155.085525 41.0 "Theoretical m/z 155.085525, Mass diff 0.086 (551.77 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-5H]+, Rule of HR True" +157.101175 50.0 "Theoretical m/z 157.101175, Mass diff 0.101 (644.42 ppm), SMILES C=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16-3H]+, Rule of HR True" +159.080438 34.0 "Theoretical m/z 159.080438, Mass diff 0.08 (505.9 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" +161.096088 57.0 "Theoretical m/z 161.096088, Mass diff 0.096 (596.82 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-H]+, Rule of HR True" +163.111738 105.0 "Theoretical m/z 163.111738, Mass diff 0.112 (685.51 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O+H]+, Rule of HR True" +165.127399 66.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O-H]+, Rule of HR True" +167.143049 30.0 "Theoretical m/z 167.143049, Mass diff 0.143 (856.58 ppm), SMILES O=C1CCC2C(C)CCCC12(C), Annotation [C11H18O+H]+, Rule of HR True" +169.158689 18.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=CC1(C)(CCCC(CC)C1(C)), Annotation [C11H20O+H]+, Rule of HR True" +171.11683 41.0 "Theoretical m/z 171.11683, Mass diff 0.117 (683.22 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-3H]+, Rule of HR True" +173.096094 20.0 "Theoretical m/z 173.096094, Mass diff 0.096 (555.45 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" +175.111744 23.0 "Theoretical m/z 175.111744, Mass diff 0.112 (638.53 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-H]+, Rule of HR True" +177.127394 73.0 "Theoretical m/z 177.127394, Mass diff 0.127 (719.74 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O+H]+, Rule of HR True" +179.143039 58.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES O=C1CCC2C(CC)CCCC12(C), Annotation [C12H20O-H]+, Rule of HR True" +183.080449 18.0 "Theoretical m/z 183.080449, Mass diff 0.08 (439.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" +185.096099 86.0 "Theoretical m/z 185.096099, Mass diff 0.096 (519.45 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" +187.111749 41.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-3H]+, Rule of HR True" +189.127399 73.0 "Theoretical m/z 189.127399, Mass diff 0.127 (674.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-H]+, Rule of HR True" +191.143049 26.0 "Theoretical m/z 191.143049, Mass diff 0.143 (748.95 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O+H]+, Rule of HR True" +193.10117 33.0 "Theoretical m/z 193.10117, Mass diff 0.101 (524.2 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20-7H]+, Rule of HR True" +195.11682 13.0 "Theoretical m/z 195.11682, Mass diff 0.117 (599.08 ppm), SMILES C=1C=CC2=C(C=1)CCC3CC(C)CCC23, Annotation [C15H20-5H]+, Rule of HR True" +199.111749 64.0 "Theoretical m/z 199.111749, Mass diff 0.112 (561.55 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" +201.127399 68.0 "Theoretical m/z 201.127399, Mass diff 0.127 (633.83 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-H]+, Rule of HR True" +203.143049 78.0 "Theoretical m/z 203.143049, Mass diff 0.143 (704.68 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O+H]+, Rule of HR True" +205.158689 109.0 "Theoretical m/z 205.158689, Mass diff 0.159 (774.09 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C(C)CC, Annotation [C14H20O+H]+, Rule of HR True" +209.132476 10.0 "Theoretical m/z 209.132476, Mass diff 0.132 (633.86 ppm), SMILES C=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22-5H]+, Rule of HR True" +211.111739 11.0 "Theoretical m/z 211.111739, Mass diff 0.112 (529.57 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" +213.127389 23.0 "Theoretical m/z 213.127389, Mass diff 0.127 (598.07 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" +215.143039 42.0 "Theoretical m/z 215.143039, Mass diff 0.143 (665.3 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-H]+, Rule of HR True" +217.158689 66.0 "Theoretical m/z 217.158689, Mass diff 0.159 (731.29 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O+H]+, Rule of HR True" +218.166517 104.0 "Theoretical m/z 218.166517, Mass diff 0.167 (763.84 ppm), SMILES O=C(CC)CCCCCCC1=CC=CC=C1, Annotation [C15H21O+H]+, Rule of HR True" +227.143045 27.0 "Theoretical m/z 227.143045, Mass diff 0.143 (630.15 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-3H]+, Rule of HR True" +229.158695 117.0 "Theoretical m/z 229.158695, Mass diff 0.159 (692.99 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O-H]+, Rule of HR True" +231.174345 191.0 "Theoretical m/z 231.174345, Mass diff 0.174 (754.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(C), Annotation [C16H22O+H]+, Rule of HR True" +241.158685 24.0 "Theoretical m/z 241.158685, Mass diff 0.159 (658.44 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-3H]+, Rule of HR True" +243.174335 21.0 "Theoretical m/z 243.174335, Mass diff 0.174 (717.43 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O-H]+, Rule of HR True" +244.18216 30.0 "Theoretical m/z 244.18216, Mass diff 0.182 (746.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC(C)C3(CC), Annotation [C17H24O]+, Rule of HR False" +253.158695 11.0 "Theoretical m/z 253.158695, Mass diff 0.159 (627.25 ppm), SMILES O=C2CCC3C4CCC=1C=CC=CC=1C4(CCC23(C)), Annotation [C18H22O-H]+, Rule of HR True" +255.137958 29.0 "Theoretical m/z 255.137958, Mass diff 0.138 (541.01 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" +257.153608 26.0 "Theoretical m/z 257.153608, Mass diff 0.154 (597.7 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2+H]+, Rule of HR True" +259.169264 10.0 "Theoretical m/z 259.169264, Mass diff 0.169 (653.53 ppm), SMILES O=CC3(C)(CCC2C=1C=CC(O)=CC=1CCC2C3(C)), Annotation [C17H22O2+H]+, Rule of HR True" +267.17489 26.0 "Theoretical m/z 267.17489, Mass diff 0.174 (0 ppm), Formula C19H23O" +269.153619 26.0 "Theoretical m/z 269.153619, Mass diff 0.154 (571.07 ppm), SMILES O=C(CC)CCCC2CCC=1C=C(O)C=CC=1C2(CC), Annotation [C18H24O2-3H]+, Rule of HR True" +271.169264 52.0 "Theoretical m/z 271.169264, Mass diff 0.169 (624.59 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2+H]+, Rule of HR True" +281.00274 31.0 "Theoretical m/z 281.00274, Mass diff 0.002 (0 ppm), Formula C22HO" +283.000402 96.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +286.180704 10.0 "Theoretical m/z 286.180704, Mass diff 0.18 (0 ppm), Formula C18H24NO2" +296.997654 13.0 "Theoretical m/z 296.997654, Mass diff -0.003 (0 ppm), Formula C22HO2" +297.992903 14.0 "Theoretical m/z 297.992903, Mass diff -0.008 (0 ppm), Formula C21NO2" +312.008553 48.0 "Theoretical m/z 312.008553, Mass diff 0.008 (0 ppm), Formula C22H2NO2" +323.052831 32.0 "Theoretical m/z 323.052831, Mass diff 0.052 (0 ppm), Formula C21H11O2Si" +326.006215 10.0 "Theoretical m/z 326.006215, Mass diff 0.006 (0 ppm), Formula C22H4NOSi" +339.084131 29.0 "Theoretical m/z 339.084131, Mass diff 0.084 (0 ppm), Formula C22H15O2Si" +339.98548 242.0 "Theoretical m/z 339.98548, Mass diff -0.015 (0 ppm), Formula C22H2NO2Si" +356.11068 25.0 "Theoretical m/z 356.11068, Mass diff 0.11 (0 ppm), Formula C22H18NO2Si" +371.228056 142.0 "Theoretical m/z 371.228056, Mass diff 0.228 (0 ppm), Formula C22H33NO2Si" + +NAME: M000671_A274002-101-xxx_NA_2726,3_TRUE_VAR5_ALK_Trehalose, alpha,alpha'-, D- (8TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2726.3 +PRECURSORMZ: 919.760451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C36H86O11Si8 +INCHIKEY: HDTRYLNUVZCQOY-UHFFFAOYSA-N +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 +SMILES: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 22 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 65 +76.051881 13.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +80.997103 49.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES O(C)COCC, Annotation [C4H10O2-9H]+, Rule of HR True" +85.028403 17.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 14.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 34.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 10.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 15.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCOC, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 37.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 460.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 28.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 14.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCC(OC)OCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.02332 29.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 19.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 29.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 139.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 15.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 395.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 14.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 111.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 12.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018229 13.0 "Theoretical m/z 141.018229, Mass diff 0.018 (129.28 ppm), SMILES OCCOCOCOCC, Annotation [C6H14O4-9H]+, Rule of HR True" +142.026064 14.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1OC(C)CC(O)C1(O), Annotation [C6H12O4-6H]+, Rule of HR False" +143.033889 56.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1OC(C)CC(O)C1(O), Annotation [C6H12O4-5H]+, Rule of HR True" +145.049539 19.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 11.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +153.075758 15.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 68.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 59.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-5H]+, Rule of HR True" +163.060108 14.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.070661 325.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +173.044448 21.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OC1C(OC)OC(C)C(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.023711 13.0 "Theoretical m/z 175.023711, Mass diff 0.024 (135.49 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-5H]+, Rule of HR True" +177.039361 14.0 "Theoretical m/z 177.039361, Mass diff 0.039 (222.38 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-3H]+, Rule of HR True" +183.086317 16.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOCOC(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.039367 92.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 804.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +199.081236 12.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)C(O)OC(O)C(O)CO, Annotation [C6H14O7+H]+, Rule of HR True" +203.055022 34.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCCOC1OC(C)C(O)C(O)C1(O), Annotation [C8H16O6-5H]+, Rule of HR True" +204.026461 262.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCC(O)OC1OCC(O)C(O)C1(O), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 22.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7-3H]+, Rule of HR True" +215.055012 15.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-7H]+, Rule of HR True" +217.070663 476.0 "Theoretical m/z 217.070663, Mass diff 0.071 (325.63 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-5H]+, Rule of HR True" +220.057751 11.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 35.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +227.076145 12.0 "Theoretical m/z 227.076145, Mass diff 0.076 (335.44 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8-H]+, Rule of HR True" +229.091795 42.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8+H]+, Rule of HR True" +231.049931 34.0 "Theoretical m/z 231.049931, Mass diff 0.05 (216.15 ppm), SMILES OCC(OC)OC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-7H]+, Rule of HR True" +233.065581 22.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 17.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 167.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(O)C(O)OCOC(CO)C(O)CO, Annotation [C8H18O8+H]+, Rule of HR True" +247.081237 11.0 "Theoretical m/z 247.081237, Mass diff 0.081 (328.89 ppm), SMILES OCC(OCC)OC1OC(C)C(O)C(O)C1(O), Annotation [C10H20O7-5H]+, Rule of HR True" +257.123091 17.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(O)C(O)C(O)COC(O)C(O)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.102369 15.0 "Theoretical m/z 259.102369, Mass diff 0.102 (395.25 ppm), SMILES OCC(O)C(O)C(O)OC(O)C(O)C(O)CO, Annotation [C8H18O9+H]+, Rule of HR True" +263.07614 13.0 "Theoretical m/z 263.07614, Mass diff 0.076 (289.51 ppm), SMILES OCCOC(OC1OC(C)C(O)C(O)C1(O))CO, Annotation [C10H20O8-5H]+, Rule of HR True" +265.055419 10.0 "Theoretical m/z 265.055419, Mass diff 0.055 (209.13 ppm), SMILES OCC(O)C(O)C(O)OC1OCC(O)C(O)C1(O), Annotation [C9H18O9-5H]+, Rule of HR True" +271.102369 178.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C9H18O9+H]+, Rule of HR True" +279.071069 10.0 "Theoretical m/z 279.071069, Mass diff 0.071 (254.73 ppm), SMILES OC2COC(OC1OCC(O)C(O)C1(O))C(O)C2(O), Annotation [C10H18O9-3H]+, Rule of HR True" +290.099621 11.0 "Theoretical m/z 290.099621, Mass diff 0.1 (343.52 ppm), SMILES OC2CC(OC(OC1OC(C)C(O)C(O)C1(O))C2(O))C, Annotation [C12H22O8-4H]+, Rule of HR False" +291.107446 30.0 "Theoretical m/z 291.107446, Mass diff 0.107 (369.23 ppm), SMILES OC2CC(OC(OC1OC(C)C(O)C(O)C1(O))C2(O))C, Annotation [C12H22O8-3H]+, Rule of HR True" +305.066128 29.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +317.066128 11.0 "Theoretical m/z 317.066128, Mass diff 0.066 (0 ppm), Formula C16H13O7" +319.045392 61.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +331.081778 70.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +361.092343 1000.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" +363.994915 37.0 "Theoretical m/z 363.994915, Mass diff -0.006 (0 ppm), Formula C29O" + +NAME: M000672_A274008-101-xxx_NA_2742,75_TRUE_VAR5_ALK_Trehalose, alpha,beta- (8TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2742.75 +PRECURSORMZ: 919.760451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C36H86O11Si8 +INCHIKEY: HDTRYLNUVZCQOY-UHFFFAOYSA-N +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 +SMILES: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 61 +85.028403 25.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 29.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 52.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 14.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 28.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCOC, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 71.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 502.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 30.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 23.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCC(OC)OCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.02332 31.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 29.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 31.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 148.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 15.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 489.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 19.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 135.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 14.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018229 15.0 "Theoretical m/z 141.018229, Mass diff 0.018 (129.28 ppm), SMILES OCCOCOCOCC, Annotation [C6H14O4-9H]+, Rule of HR True" +142.026064 15.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1OC(C)CC(O)C1(O), Annotation [C6H12O4-6H]+, Rule of HR False" +143.033889 77.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1OC(C)CC(O)C1(O), Annotation [C6H12O4-5H]+, Rule of HR True" +150.052277 15.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +153.075758 19.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 84.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 80.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-5H]+, Rule of HR True" +163.060108 18.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.070661 424.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +173.044448 30.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OC1C(OC)OC(C)C(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.023711 16.0 "Theoretical m/z 175.023711, Mass diff 0.024 (135.49 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-5H]+, Rule of HR True" +177.039361 15.0 "Theoretical m/z 177.039361, Mass diff 0.039 (222.38 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-3H]+, Rule of HR True" +183.086317 20.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOCOC(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.039367 105.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 1000.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +194.078492 10.0 "Theoretical m/z 194.078492, Mass diff 0.078 (404.6 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6]+, Rule of HR False" +199.081236 12.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)C(O)OC(O)C(O)CO, Annotation [C6H14O7+H]+, Rule of HR True" +203.055022 35.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCCOC1OC(C)C(O)C(O)C1(O), Annotation [C8H16O6-5H]+, Rule of HR True" +204.026461 415.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCC(O)OC1OCC(O)C(O)C1(O), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 21.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7-3H]+, Rule of HR True" +215.055012 17.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-7H]+, Rule of HR True" +217.070663 596.0 "Theoretical m/z 217.070663, Mass diff 0.071 (325.63 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-5H]+, Rule of HR True" +220.057751 12.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 31.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +227.076145 14.0 "Theoretical m/z 227.076145, Mass diff 0.076 (335.44 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8-H]+, Rule of HR True" +229.091795 52.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8+H]+, Rule of HR True" +231.049931 38.0 "Theoretical m/z 231.049931, Mass diff 0.05 (216.15 ppm), SMILES OCC(OC)OC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-7H]+, Rule of HR True" +233.065581 34.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 22.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 199.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(O)C(O)OCOC(CO)C(O)CO, Annotation [C8H18O8+H]+, Rule of HR True" +246.073412 12.0 "Theoretical m/z 246.073412, Mass diff 0.073 (298.42 ppm), SMILES OCC(OCC)OC1OC(C)C(O)C(O)C1(O), Annotation [C10H20O7-6H]+, Rule of HR False" +247.081237 14.0 "Theoretical m/z 247.081237, Mass diff 0.081 (328.89 ppm), SMILES OCC(OCC)OC1OC(C)C(O)C(O)C1(O), Annotation [C10H20O7-5H]+, Rule of HR True" +257.123091 19.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(O)C(O)C(O)COC(O)C(O)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.102369 19.0 "Theoretical m/z 259.102369, Mass diff 0.102 (395.25 ppm), SMILES OCC(O)C(O)C(O)OC(O)C(O)C(O)CO, Annotation [C8H18O9+H]+, Rule of HR True" +263.07614 18.0 "Theoretical m/z 263.07614, Mass diff 0.076 (289.51 ppm), SMILES OCCOC(OC1OC(C)C(O)C(O)C1(O))CO, Annotation [C10H20O8-5H]+, Rule of HR True" +271.102369 210.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C9H18O9+H]+, Rule of HR True" +291.107446 24.0 "Theoretical m/z 291.107446, Mass diff 0.107 (369.23 ppm), SMILES OC2CC(OC(OC1OC(C)C(O)C(O)C1(O))C2(O))C, Annotation [C12H22O8-3H]+, Rule of HR True" +305.066128 29.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +319.045392 55.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +331.081778 56.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +360.0 21.0 "Theoretical m/z 360, Mass diff -0.001 (0 ppm), Formula C30" +361.092343 548.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" +363.994915 23.0 "Theoretical m/z 363.994915, Mass diff -0.006 (0 ppm), Formula C29O" + +NAME: M000230_A275001-101-xxx_NA_2740,94_TRUE_VAR5_ALK_Spermine (6TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2740.94 +PRECURSORMZ: 635.443451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C28H74N4Si6 +INCHIKEY: PFNFFQXMRSDOHW-UHFFFAOYSA-N +INCHI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +SMILES: C(CCNCCCN)CNCCCN +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +70.065126 20.0 "Theoretical m/z 70.065126, Mass diff 0.065 (930.37 ppm), SMILES N(CC)CC, Annotation [C4H11N-3H]+, Rule of HR True" +72.080776 36.0 "Theoretical m/z 72.080776, Mass diff 0.081 (1121.89 ppm), SMILES N(CC)CC, Annotation [C4H11N-H]+, Rule of HR True" +82.053098 13.0 "Theoretical m/z 82.053098, Mass diff 0.053 (0 ppm), Formula C4H6N2" +84.080774 159.0 "Theoretical m/z 84.080774, Mass diff 0.081 (961.59 ppm), SMILES N(CC)CCC, Annotation [C5H13N-3H]+, Rule of HR True" +86.083846 535.0 "Theoretical m/z 86.083846, Mass diff 0.084 (974.95 ppm), SMILES NCCCNC, Annotation [C4H12N2-2H]+, Rule of HR False" +96.056172 13.0 "Theoretical m/z 96.056172, Mass diff 0.056 (0 ppm), Formula C4H6N3" +98.096422 22.0 "Theoretical m/z 98.096422, Mass diff 0.096 (983.89 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +100.099501 233.0 "Theoretical m/z 100.099501, Mass diff 0.1 (995.01 ppm), SMILES NCCCNCC, Annotation [C5H14N2-2H]+, Rule of HR False" +102.115151 104.0 "Theoretical m/z 102.115151, Mass diff 0.115 (1128.93 ppm), SMILES NCCCNCC, Annotation [C5H14N2]+, Rule of HR False" +110.071822 13.0 "Theoretical m/z 110.071822, Mass diff 0.071 (0 ppm), Formula C5H8N3" +112.112077 25.0 "Theoretical m/z 112.112077, Mass diff 0.112 (1000.69 ppm), SMILES N(CCC)CCCC, Annotation [C7H17N-3H]+, Rule of HR True" +114.115149 64.0 "Theoretical m/z 114.115149, Mass diff 0.115 (1010.08 ppm), SMILES NCCCNCCC, Annotation [C6H16N2-2H]+, Rule of HR False" +116.130799 1000.0 "Theoretical m/z 116.130799, Mass diff 0.131 (1127.58 ppm), SMILES NCCCNCCC, Annotation [C6H16N2]+, Rule of HR False" +126.115154 11.0 "Theoretical m/z 126.115154, Mass diff 0.115 (913.92 ppm), SMILES N(C)CCCCNCC, Annotation [C7H18N2-4H]+, Rule of HR False" +128.130805 64.0 "Theoretical m/z 128.130805, Mass diff 0.131 (1021.91 ppm), SMILES NCCCNCCCC, Annotation [C7H18N2-2H]+, Rule of HR False" +129.13863 134.0 "Theoretical m/z 129.13863, Mass diff 0.139 (1074.65 ppm), SMILES NCCCNCCCC, Annotation [C7H18N2-H]+, Rule of HR True" +130.146455 150.0 "Theoretical m/z 130.146455, Mass diff 0.146 (1126.57 ppm), SMILES NCCCNCCCC, Annotation [C7H18N2]+, Rule of HR False" +140.130795 23.0 "Theoretical m/z 140.130795, Mass diff 0.131 (934.25 ppm), SMILES N(CC)CCCCNCC, Annotation [C8H20N2-4H]+, Rule of HR False" +142.146445 210.0 "Theoretical m/z 142.146445, Mass diff 0.146 (1031.3 ppm), SMILES N(CC)CCCCNCC, Annotation [C8H20N2-2H]+, Rule of HR False" +144.149524 827.0 "Theoretical m/z 144.149524, Mass diff 0.15 (1038.36 ppm), SMILES NCCCNCCCCN, Annotation [C7H19N3-H]+, Rule of HR True" +154.14645 31.0 "Theoretical m/z 154.14645, Mass diff 0.146 (950.98 ppm), SMILES N(CC)CCCCNCCC, Annotation [C9H22N2-4H]+, Rule of HR False" +156.1621 256.0 "Theoretical m/z 156.1621, Mass diff 0.162 (1039.1 ppm), SMILES N(CC)CCCCNCCC, Annotation [C9H22N2-2H]+, Rule of HR False" +160.18083 300.0 "Theoretical m/z 160.18083, Mass diff 0.181 (1130.19 ppm), SMILES NCCCNCCCCNC, Annotation [C8H21N3+H]+, Rule of HR True" +168.162106 13.0 "Theoretical m/z 168.162106, Mass diff 0.162 (964.92 ppm), SMILES N(CCC)CCCCNCCC, Annotation [C10H24N2-4H]+, Rule of HR False" +170.177756 81.0 "Theoretical m/z 170.177756, Mass diff 0.178 (1045.62 ppm), SMILES N(CCC)CCCCNCCC, Annotation [C10H24N2-2H]+, Rule of HR False" +172.18082 172.0 "Theoretical m/z 172.18082, Mass diff 0.181 (1051.28 ppm), SMILES NCCCNCCCCNCC, Annotation [C9H23N3-H]+, Rule of HR True" +174.19647 517.0 "Theoretical m/z 174.19647, Mass diff 0.196 (1129.14 ppm), SMILES NCCCNCCCCNCC, Annotation [C9H23N3+H]+, Rule of HR True" +182.084398 11.0 "Theoretical m/z 182.084398, Mass diff 0.084 (0 ppm), Formula C12H10N2" +183.092223 14.0 "Theoretical m/z 183.092223, Mass diff 0.092 (0 ppm), Formula C12H11N2" +186.196476 43.0 "Theoretical m/z 186.196476, Mass diff 0.196 (1056.32 ppm), SMILES NCCCNCCCCNCCC, Annotation [C10H25N3-H]+, Rule of HR True" +188.212126 13.0 "Theoretical m/z 188.212126, Mass diff 0.212 (1128.33 ppm), SMILES NCCCNCCCCNCCC, Annotation [C10H25N3+H]+, Rule of HR True" +201.139174 84.0 "Theoretical m/z 201.139174, Mass diff 0.139 (0 ppm), Formula C13H17N2" +299.002008 14.0 "Theoretical m/z 299.002008, Mass diff 0.001 (0 ppm), Formula C12H15Si5" +302.997851 11.0 "Theoretical m/z 302.997851, Mass diff -0.003 (0 ppm), Formula C13H7N4Si3" +328.999126 42.0 "Theoretical m/z 328.999126, Mass diff -0.001 (0 ppm), Formula C20H5N2Si2" + +NAME: M001142_A275017-101-xxx_NA_2756,83_TRUE_VAR5_ALK_Trehalose, beta,beta'- (8TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2756.83 +PRECURSORMZ: 919.760451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C36H86O11Si8 +INCHIKEY: HDTRYLNUVZCQOY-NCFXGAEVSA-N +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 62 +72.02058 28.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +80.997103 43.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES O(C)COCC, Annotation [C4H10O2-9H]+, Rule of HR True" +85.028403 14.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 11.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 26.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +99.007672 13.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCOC, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 39.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 459.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 26.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 11.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCC(OC)OCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.02332 29.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 18.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 32.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 125.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 13.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 465.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 19.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 119.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 12.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018229 13.0 "Theoretical m/z 141.018229, Mass diff 0.018 (129.28 ppm), SMILES OCCOCOCOCC, Annotation [C6H14O4-9H]+, Rule of HR True" +143.033889 69.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1OC(C)CC(O)C1(O), Annotation [C6H12O4-5H]+, Rule of HR True" +150.052277 12.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +153.075758 16.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 72.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 77.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC(OC)C1(O))C, Annotation [C7H14O4-5H]+, Rule of HR True" +163.060108 17.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.070661 346.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +173.044448 23.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OC1C(OC)OC(C)C(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.023711 13.0 "Theoretical m/z 175.023711, Mass diff 0.024 (135.49 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-5H]+, Rule of HR True" +177.039361 12.0 "Theoretical m/z 177.039361, Mass diff 0.039 (222.38 ppm), SMILES OCOC1OCC(O)C(O)C1(O), Annotation [C6H12O6-3H]+, Rule of HR True" +183.086317 16.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOCOC(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.039367 91.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 1000.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +194.078492 11.0 "Theoretical m/z 194.078492, Mass diff 0.078 (404.6 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6]+, Rule of HR False" +199.081236 10.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)C(O)OC(O)C(O)CO, Annotation [C6H14O7+H]+, Rule of HR True" +203.055022 30.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCCOC1OC(C)C(O)C(O)C1(O), Annotation [C8H16O6-5H]+, Rule of HR True" +204.026461 429.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCC(O)OC1OCC(O)C(O)C1(O), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 21.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7-3H]+, Rule of HR True" +215.055012 15.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-7H]+, Rule of HR True" +217.070663 556.0 "Theoretical m/z 217.070663, Mass diff 0.071 (325.63 ppm), SMILES OC1C(OCOCC)OC(C)C(O)C1(O), Annotation [C9H18O6-5H]+, Rule of HR True" +220.057751 13.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 26.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +227.076145 13.0 "Theoretical m/z 227.076145, Mass diff 0.076 (335.44 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8-H]+, Rule of HR True" +229.091795 48.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OC(O)C(O)C(O)CO, Annotation [C7H16O8+H]+, Rule of HR True" +231.049931 34.0 "Theoretical m/z 231.049931, Mass diff 0.05 (216.15 ppm), SMILES OCC(OC)OC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-7H]+, Rule of HR True" +233.065581 32.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1OC(C)C(O)C(O)C1(O), Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 18.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 179.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(O)C(O)OCOC(CO)C(O)CO, Annotation [C8H18O8+H]+, Rule of HR True" +246.073412 11.0 "Theoretical m/z 246.073412, Mass diff 0.073 (298.42 ppm), SMILES OCC(OCC)OC1OC(C)C(O)C(O)C1(O), Annotation [C10H20O7-6H]+, Rule of HR False" +247.081237 13.0 "Theoretical m/z 247.081237, Mass diff 0.081 (328.89 ppm), SMILES OCC(OCC)OC1OC(C)C(O)C(O)C1(O), Annotation [C10H20O7-5H]+, Rule of HR True" +257.123091 16.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(O)C(O)C(O)COC(O)C(O)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.102369 17.0 "Theoretical m/z 259.102369, Mass diff 0.102 (395.25 ppm), SMILES OCC(O)C(O)C(O)OC(O)C(O)C(O)CO, Annotation [C8H18O9+H]+, Rule of HR True" +263.07614 16.0 "Theoretical m/z 263.07614, Mass diff 0.076 (289.51 ppm), SMILES OCCOC(OC1OC(C)C(O)C(O)C1(O))CO, Annotation [C10H20O8-5H]+, Rule of HR True" +271.102369 189.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C9H18O9+H]+, Rule of HR True" +279.071069 10.0 "Theoretical m/z 279.071069, Mass diff 0.071 (254.73 ppm), SMILES OC2COC(OC1OCC(O)C(O)C1(O))C(O)C2(O), Annotation [C10H18O9-3H]+, Rule of HR True" +291.107446 17.0 "Theoretical m/z 291.107446, Mass diff 0.107 (369.23 ppm), SMILES OC2CC(OC(OC1OC(C)C(O)C(O)C1(O))C2(O))C, Annotation [C12H22O8-3H]+, Rule of HR True" +305.066128 24.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +319.045392 46.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +331.081778 48.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +360.0 14.0 "Theoretical m/z 360, Mass diff -0.001 (0 ppm), Formula C30" +361.092343 483.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" +363.994915 21.0 "Theoretical m/z 363.994915, Mass diff -0.006 (0 ppm), Formula C29O" + +NAME: M001102_A277016-101-xxx_NA_2776,8_TRUE_VAR5_ALK_Guanosine, 2'-deoxy- (4TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2776.8 +PRECURSORMZ: 555.976451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H45N5O4Si4 +INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N +INCHI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 75 +70.028739 36.0 "Theoretical m/z 70.028739, Mass diff 0.029 (410.56 ppm), SMILES OCCCN, Annotation [C3H9NO-5H]+, Rule of HR True" +71.012755 39.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCCOC, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 90.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 49.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 49.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +79.029077 21.0 "Theoretical m/z 79.029077, Mass diff 0.029 (368.06 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-3H]+, Rule of HR True" +81.033492 308.0 "Theoretical m/z 81.033492, Mass diff 0.033 (413.48 ppm), SMILES O1CCCC1C, Annotation [C5H10O-5H]+, Rule of HR True" +84.019235 81.0 "Theoretical m/z 84.019235, Mass diff 0.019 (228.99 ppm), SMILES O=CNC(=N)N, Annotation [C2H5N3O-3H]+, Rule of HR True" +87.044056 34.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES OC1COCC1, Annotation [C4H8O2-H]+, Rule of HR True" +89.059706 40.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES OC1COCC1, Annotation [C4H8O2+H]+, Rule of HR True" +92.046799 11.0 "Theoretical m/z 92.046799, Mass diff 0.047 (508.69 ppm), SMILES OCC(O)CO, Annotation [C3H8O3]+, Rule of HR False" +95.02399 10.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=CC=1N=CNC=1, Annotation [C4H4N2O-H]+, Rule of HR True" +96.055624 10.0 "Theoretical m/z 96.055624, Mass diff 0.056 (579.42 ppm), SMILES N1=CNC(N=C)=C1, Annotation [C4H5N3+H]+, Rule of HR True" +97.03964 13.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=CC=1N=CNC=1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.036228 22.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-4H]+, Rule of HR False" +99.044053 144.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-3H]+, Rule of HR True" +101.059703 140.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 1000.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2+H]+, Rule of HR True" +110.034885 17.0 "Theoretical m/z 110.034885, Mass diff 0.035 (317.14 ppm), SMILES O=C1C=CN=C(N)N1, Annotation [C4H5N3O-H]+, Rule of HR True" +111.066519 61.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N1=CNC(N=CN)=C1, Annotation [C4H6N4+H]+, Rule of HR True" +113.034553 43.0 "Theoretical m/z 113.034553, Mass diff 0.035 (305.78 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-5H]+, Rule of HR True" +115.050203 36.0 "Theoretical m/z 115.050203, Mass diff 0.05 (436.55 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-3H]+, Rule of HR True" +117.054622 168.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OCC1OCCC1(O), Annotation [C5H10O3-H]+, Rule of HR True" +124.050535 14.0 "Theoretical m/z 124.050535, Mass diff 0.051 (407.54 ppm), SMILES O=C1NC=NC=C1(N=C), Annotation [C5H5N3O+H]+, Rule of HR True" +125.045787 28.0 "Theoretical m/z 125.045787, Mass diff 0.046 (366.3 ppm), SMILES O=C1C=C(N=C(N)N1)N, Annotation [C4H6N4O-H]+, Rule of HR True" +127.061438 34.0 "Theoretical m/z 127.061438, Mass diff 0.061 (483.76 ppm), SMILES O=C1C=C(N=C(N)N1)N, Annotation [C4H6N4O+H]+, Rule of HR True" +129.06586 90.0 "Theoretical m/z 129.06586, Mass diff 0.066 (510.55 ppm), SMILES N=CNC1OCC(O)C1, Annotation [C5H10N2O2-H]+, Rule of HR True" +131.08151 120.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES N=CNC1OCC(O)C1, Annotation [C5H10N2O2+H]+, Rule of HR True" +133.014489 133.0 "Theoretical m/z 133.014489, Mass diff 0.014 (108.94 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O-3H]+, Rule of HR True" +136.037965 13.0 "Theoretical m/z 136.037965, Mass diff 0.038 (279.15 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O]+, Rule of HR False" +137.04579 13.0 "Theoretical m/z 137.04579, Mass diff 0.046 (334.23 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O+H]+, Rule of HR True" +138.04104 25.0 "Theoretical m/z 138.04104, Mass diff 0.041 (297.39 ppm), SMILES O=C1NC(=NC(N)=C1(N))N, Annotation [C4H7N5O-3H]+, Rule of HR True" +141.065851 25.0 "Theoretical m/z 141.065851, Mass diff 0.066 (467.03 ppm), SMILES N=CNC1OC(C)C(O)C1, Annotation [C6H12N2O2-3H]+, Rule of HR True" +143.081501 36.0 "Theoretical m/z 143.081501, Mass diff 0.082 (569.93 ppm), SMILES N=CNC1OC(C)C(O)C1, Annotation [C6H12N2O2-H]+, Rule of HR True" +145.01448 69.0 "Theoretical m/z 145.01448, Mass diff 0.014 (99.86 ppm), SMILES O=C2NC=NC1=C2(N=CN1C), Annotation [C6H6N4O-5H]+, Rule of HR True" +150.041034 13.0 "Theoretical m/z 150.041034, Mass diff 0.041 (273.56 ppm), SMILES O=C1NC(=NC=2NC=NC1=2)N, Annotation [C5H5N5O-H]+, Rule of HR True" +152.056684 10.0 "Theoretical m/z 152.056684, Mass diff 0.057 (372.92 ppm), SMILES O=C1NC(=NC=2NC=NC1=2)N, Annotation [C5H5N5O+H]+, Rule of HR True" +156.07675 22.0 "Theoretical m/z 156.07675, Mass diff 0.077 (491.99 ppm), SMILES O=C(N)C=1N=CN(C=1)C(O)C, Annotation [C6H9N3O2+H]+, Rule of HR True" +157.060769 44.0 "Theoretical m/z 157.060769, Mass diff 0.061 (387.07 ppm), SMILES N=CNC1OC(CO)C(O)C1, Annotation [C6H12N2O3-3H]+, Rule of HR True" +158.02231 55.0 "Theoretical m/z 158.02231, Mass diff 0.022 (141.2 ppm), SMILES O=C2NC=NC1=C2(N=CN1CC), Annotation [C7H8N4O-6H]+, Rule of HR False" +164.05669 12.0 "Theoretical m/z 164.05669, Mass diff 0.057 (345.67 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C))N, Annotation [C6H7N5O-H]+, Rule of HR True" +165.040699 39.0 "Theoretical m/z 165.040699, Mass diff 0.041 (246.66 ppm), SMILES O=C2NC=NC1=C2(N=CN1CO), Annotation [C6H6N4O2-H]+, Rule of HR True" +166.07234 117.0 "Theoretical m/z 166.07234, Mass diff 0.072 (435.78 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C))N, Annotation [C6H7N5O+H]+, Rule of HR True" +169.097151 99.0 "Theoretical m/z 169.097151, Mass diff 0.097 (574.86 ppm), SMILES OC1CC(OC1(C))N2C=NC=C2, Annotation [C8H12N2O2+H]+, Rule of HR True" +171.030141 114.0 "Theoretical m/z 171.030141, Mass diff 0.03 (176.26 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCC), Annotation [C8H10N4O-7H]+, Rule of HR True" +180.051593 16.0 "Theoretical m/z 180.051593, Mass diff 0.052 (286.63 ppm), SMILES O=C2NC(=NC1=C2(N=CN1CO))N, Annotation [C6H7N5O2-H]+, Rule of HR True" +182.067243 16.0 "Theoretical m/z 182.067243, Mass diff 0.067 (369.47 ppm), SMILES O=C2NC(=NC1=C2(N=CN1CO))N, Annotation [C6H7N5O2+H]+, Rule of HR True" +189.040694 45.0 "Theoretical m/z 189.040694, Mass diff 0.041 (215.31 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCCO), Annotation [C8H10N4O2-5H]+, Rule of HR True" +190.035949 52.0 "Theoretical m/z 190.035949, Mass diff 0.036 (189.2 ppm), SMILES O=C2NC(=NC1=C2(N=CN1COC))N, Annotation [C7H9N5O2-5H]+, Rule of HR True" +198.087324 15.0 "Theoretical m/z 198.087324, Mass diff 0.087 (441.03 ppm), SMILES O=C(N)C=1N=CN(C=1)C2OCC(O)C2, Annotation [C8H11N3O3+H]+, Rule of HR True" +205.035613 12.0 "Theoretical m/z 205.035613, Mass diff 0.036 (173.72 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-5H]+, Rule of HR True" +206.067254 21.0 "Theoretical m/z 206.067254, Mass diff 0.067 (326.48 ppm), SMILES O=C2NC(=NC1=C2(N=CN1CCCO))N, Annotation [C8H11N5O2-3H]+, Rule of HR True" +207.051263 26.0 "Theoretical m/z 207.051263, Mass diff 0.051 (247.65 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-3H]+, Rule of HR True" +216.051595 11.0 "Theoretical m/z 216.051595, Mass diff 0.052 (238.86 ppm), SMILES O=C2NC(=NC1=C2(N=CN1COC(C)C))N, Annotation [C9H13N5O2-7H]+, Rule of HR True" +217.072 25.0 "Theoretical m/z 217.072, Mass diff 0.072 (331.8 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2), Annotation [C10H12N4O2-3H]+, Rule of HR True" +219.051263 12.0 "Theoretical m/z 219.051263, Mass diff 0.051 (234.08 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2), Annotation [C9H10N4O3-3H]+, Rule of HR True" +221.066913 21.0 "Theoretical m/z 221.066913, Mass diff 0.067 (302.77 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2), Annotation [C9H10N4O3-H]+, Rule of HR True" +232.082895 14.0 "Theoretical m/z 232.082895, Mass diff 0.083 (357.3 ppm), SMILES O=C3NC(=NC1=C3(N=CN1C2OC(C)CC2))N, Annotation [C10H13N5O2-3H]+, Rule of HR True" +238.093458 19.0 "Theoretical m/z 238.093458, Mass diff 0.093 (392.68 ppm), SMILES O=C3NC(=NC1=C3(N=CN1C2OCC(O)C2))N, Annotation [C9H11N5O3+H]+, Rule of HR True" +251.077488 16.0 "Theoretical m/z 251.077488, Mass diff 0.077 (308.72 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(CO)C(O)C2), Annotation [C10H12N4O4-H]+, Rule of HR True" +264.126263 71.0 "Theoretical m/z 264.126263, Mass diff 0.126 (0 ppm), Formula C17H16N2O" +278.057909 20.0 "Theoretical m/z 278.057909, Mass diff 0.057 (0 ppm), Formula C17H10O4" +279.065734 40.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +280.073559 869.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +283.000402 24.0 "Theoretical m/z 283.000402, Mass diff 0 (0 ppm), Formula C21H3Si" +290.00172 11.0 "Theoretical m/z 290.00172, Mass diff 0.001 (0 ppm), Formula C4H12N5O3Si4" +294.000658 54.0 "Theoretical m/z 294.000658, Mass diff 0 (0 ppm), Formula C8H12N3O2Si4" +295.000402 507.0 "Theoretical m/z 295.000402, Mass diff 0 (0 ppm), Formula C22H3Si" +298.000523 17.0 "Theoretical m/z 298.000523, Mass diff 0 (0 ppm), Formula C14H4N5Si2" +306.136828 71.0 "Theoretical m/z 306.136828, Mass diff 0.136 (0 ppm), Formula C19H18N2O2" +321.100108 10.0 "Theoretical m/z 321.100108, Mass diff 0.1 (0 ppm), Formula C19H15NO4" +322.000523 38.0 "Theoretical m/z 322.000523, Mass diff 0 (0 ppm), Formula C16H4N5Si2" +324.000917 70.0 "Theoretical m/z 324.000917, Mass diff 0 (0 ppm), Formula C12H6N5O3Si2" +540.137486 17.0 "Theoretical m/z 540.137486, Mass diff 0.137 (0 ppm), Formula C22H30N5O4Si4" +555.254861 28.0 "Theoretical m/z 555.254861, Mass diff 0.254 (0 ppm), Formula C22H45N5O4Si4" + +NAME: M001102_A277021-101-xxx_NA_2806,32_TRUE_VAR5_ALK_Guanosine, 2'-deoxy- (5TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2806.32 +PRECURSORMZ: 628.159451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H53N5O4Si5 +INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N +INCHI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 74 +70.028739 60.0 "Theoretical m/z 70.028739, Mass diff 0.029 (410.56 ppm), SMILES OCCCN, Annotation [C3H9NO-5H]+, Rule of HR True" +72.02058 142.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 73.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 114.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +80.013089 28.0 "Theoretical m/z 80.013089, Mass diff 0.013 (163.61 ppm), SMILES O1CCCC1N, Annotation [C4H9NO-7H]+, Rule of HR True" +81.033492 529.0 "Theoretical m/z 81.033492, Mass diff 0.033 (413.48 ppm), SMILES O1CCCC1C, Annotation [C5H10O-5H]+, Rule of HR True" +84.019235 111.0 "Theoretical m/z 84.019235, Mass diff 0.019 (228.99 ppm), SMILES O=CNC(=N)N, Annotation [C2H5N3O-3H]+, Rule of HR True" +87.044056 43.0 "Theoretical m/z 87.044056, Mass diff 0.044 (506.39 ppm), SMILES OC1COCC1, Annotation [C4H8O2-H]+, Rule of HR True" +89.059706 44.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES OC1COCC1, Annotation [C4H8O2+H]+, Rule of HR True" +93.054624 10.0 "Theoretical m/z 93.054624, Mass diff 0.055 (587.36 ppm), SMILES OCC(O)CO, Annotation [C3H8O3+H]+, Rule of HR True" +95.02399 18.0 "Theoretical m/z 95.02399, Mass diff 0.024 (252.53 ppm), SMILES O=CC=1N=CNC=1, Annotation [C4H4N2O-H]+, Rule of HR True" +97.03964 12.0 "Theoretical m/z 97.03964, Mass diff 0.04 (408.66 ppm), SMILES O=CC=1N=CNC=1, Annotation [C4H4N2O+H]+, Rule of HR True" +98.036228 29.0 "Theoretical m/z 98.036228, Mass diff 0.036 (369.68 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-4H]+, Rule of HR False" +99.044053 106.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-3H]+, Rule of HR True" +101.059703 209.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 997.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES OC1CCOC1(C), Annotation [C5H10O2+H]+, Rule of HR True" +109.050869 11.0 "Theoretical m/z 109.050869, Mass diff 0.051 (466.68 ppm), SMILES N1=CNC(N=CN)=C1, Annotation [C4H6N4-H]+, Rule of HR True" +111.066519 90.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N1=CNC(N=CN)=C1, Annotation [C4H6N4+H]+, Rule of HR True" +113.034553 79.0 "Theoretical m/z 113.034553, Mass diff 0.035 (305.78 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-5H]+, Rule of HR True" +115.050203 61.0 "Theoretical m/z 115.050203, Mass diff 0.05 (436.55 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-3H]+, Rule of HR True" +117.054622 230.0 "Theoretical m/z 117.054622, Mass diff 0.055 (466.86 ppm), SMILES OCC1OCCC1(O), Annotation [C5H10O3-H]+, Rule of HR True" +124.050535 14.0 "Theoretical m/z 124.050535, Mass diff 0.051 (407.54 ppm), SMILES O=C1NC=NC=C1(N=C), Annotation [C5H5N3O+H]+, Rule of HR True" +125.045787 37.0 "Theoretical m/z 125.045787, Mass diff 0.046 (366.3 ppm), SMILES O=C1C=C(N=C(N)N1)N, Annotation [C4H6N4O-H]+, Rule of HR True" +127.061438 63.0 "Theoretical m/z 127.061438, Mass diff 0.061 (483.76 ppm), SMILES O=C1C=C(N=C(N)N1)N, Annotation [C4H6N4O+H]+, Rule of HR True" +129.06586 119.0 "Theoretical m/z 129.06586, Mass diff 0.066 (510.55 ppm), SMILES N=CNC1OCC(O)C1, Annotation [C5H10N2O2-H]+, Rule of HR True" +131.08151 171.0 "Theoretical m/z 131.08151, Mass diff 0.082 (622.22 ppm), SMILES N=CNC1OCC(O)C1, Annotation [C5H10N2O2+H]+, Rule of HR True" +133.014489 165.0 "Theoretical m/z 133.014489, Mass diff 0.014 (108.94 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O-3H]+, Rule of HR True" +136.037965 11.0 "Theoretical m/z 136.037965, Mass diff 0.038 (279.15 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O]+, Rule of HR False" +137.04579 14.0 "Theoretical m/z 137.04579, Mass diff 0.046 (334.23 ppm), SMILES O=C1NC=NC=2NC=NC1=2, Annotation [C5H4N4O+H]+, Rule of HR True" +138.04104 17.0 "Theoretical m/z 138.04104, Mass diff 0.041 (297.39 ppm), SMILES O=C1NC(=NC(N)=C1(N))N, Annotation [C4H7N5O-3H]+, Rule of HR True" +140.05669 14.0 "Theoretical m/z 140.05669, Mass diff 0.057 (404.93 ppm), SMILES O=C1NC(=NC(N)=C1(N))N, Annotation [C4H7N5O-H]+, Rule of HR True" +141.065851 98.0 "Theoretical m/z 141.065851, Mass diff 0.066 (467.03 ppm), SMILES N=CNC1OC(C)C(O)C1, Annotation [C6H12N2O2-3H]+, Rule of HR True" +143.081501 60.0 "Theoretical m/z 143.081501, Mass diff 0.082 (569.93 ppm), SMILES N=CNC1OC(C)C(O)C1, Annotation [C6H12N2O2-H]+, Rule of HR True" +145.01448 55.0 "Theoretical m/z 145.01448, Mass diff 0.014 (99.86 ppm), SMILES O=C2NC=NC1=C2(N=CN1C), Annotation [C6H6N4O-5H]+, Rule of HR True" +150.041034 11.0 "Theoretical m/z 150.041034, Mass diff 0.041 (273.56 ppm), SMILES O=C1NC(=NC=2NC=NC1=2)N, Annotation [C5H5N5O-H]+, Rule of HR True" +152.056684 10.0 "Theoretical m/z 152.056684, Mass diff 0.057 (372.92 ppm), SMILES O=C1NC(=NC=2NC=NC1=2)N, Annotation [C5H5N5O+H]+, Rule of HR True" +153.06586 10.0 "Theoretical m/z 153.06586, Mass diff 0.066 (430.46 ppm), SMILES OC2COC(N1C=NC=C1)C2, Annotation [C7H10N2O2-H]+, Rule of HR True" +155.08151 240.0 "Theoretical m/z 155.08151, Mass diff 0.082 (525.87 ppm), SMILES OC2COC(N1C=NC=C1)C2, Annotation [C7H10N2O2+H]+, Rule of HR True" +158.02231 50.0 "Theoretical m/z 158.02231, Mass diff 0.022 (141.2 ppm), SMILES O=C2NC=NC1=C2(N=CN1CC), Annotation [C7H8N4O-6H]+, Rule of HR False" +164.05669 14.0 "Theoretical m/z 164.05669, Mass diff 0.057 (345.67 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C))N, Annotation [C6H7N5O-H]+, Rule of HR True" +166.07234 28.0 "Theoretical m/z 166.07234, Mass diff 0.072 (435.78 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C))N, Annotation [C6H7N5O+H]+, Rule of HR True" +169.097151 223.0 "Theoretical m/z 169.097151, Mass diff 0.097 (574.86 ppm), SMILES OC1CC(OC1(C))N2C=NC=C2, Annotation [C8H12N2O2+H]+, Rule of HR True" +172.014155 98.0 "Theoretical m/z 172.014155, Mass diff 0.014 (82.3 ppm), SMILES O=CC=1N=CN(C=1(N=C))CCCO, Annotation [C8H11N3O2-9H]+, Rule of HR True" +182.067243 19.0 "Theoretical m/z 182.067243, Mass diff 0.067 (369.47 ppm), SMILES O=C2NC(=NC1=C2(N=CN1CO))N, Annotation [C6H7N5O2+H]+, Rule of HR True" +189.040694 59.0 "Theoretical m/z 189.040694, Mass diff 0.041 (215.31 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCCO), Annotation [C8H10N4O2-5H]+, Rule of HR True" +192.051599 12.0 "Theoretical m/z 192.051599, Mass diff 0.052 (268.74 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C(O)C))N, Annotation [C7H9N5O2-3H]+, Rule of HR True" +194.067249 12.0 "Theoretical m/z 194.067249, Mass diff 0.067 (346.64 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C(O)C))N, Annotation [C7H9N5O2-H]+, Rule of HR True" +195.087644 13.0 "Theoretical m/z 195.087644, Mass diff 0.088 (449.46 ppm), SMILES O=C2NC=NC1=C2(N=CN1CCCO), Annotation [C8H10N4O2+H]+, Rule of HR True" +196.082899 15.0 "Theoretical m/z 196.082899, Mass diff 0.083 (422.95 ppm), SMILES O=C2NC(=NC1=C2(N=CN1C(O)C))N, Annotation [C7H9N5O2+H]+, Rule of HR True" +198.087324 11.0 "Theoretical m/z 198.087324, Mass diff 0.087 (441.03 ppm), SMILES O=C(N)C=1N=CN(C=1)C2OCC(O)C2, Annotation [C8H11N3O3+H]+, Rule of HR True" +205.035613 10.0 "Theoretical m/z 205.035613, Mass diff 0.036 (173.72 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-5H]+, Rule of HR True" +207.051263 11.0 "Theoretical m/z 207.051263, Mass diff 0.051 (247.65 ppm), SMILES O=C2NC=NC1=C2(N=CN1COCCO), Annotation [C8H10N4O3-3H]+, Rule of HR True" +210.098555 11.0 "Theoretical m/z 210.098555, Mass diff 0.099 (469.31 ppm), SMILES O=C2NC(=NC1=C2(N=CN1CCCO))N, Annotation [C8H11N5O2+H]+, Rule of HR True" +217.072 28.0 "Theoretical m/z 217.072, Mass diff 0.072 (331.8 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)CC2), Annotation [C10H12N4O2-3H]+, Rule of HR True" +219.051263 15.0 "Theoretical m/z 219.051263, Mass diff 0.051 (234.08 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2), Annotation [C9H10N4O3-3H]+, Rule of HR True" +221.066913 19.0 "Theoretical m/z 221.066913, Mass diff 0.067 (302.77 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2), Annotation [C9H10N4O3-H]+, Rule of HR True" +223.082563 15.0 "Theoretical m/z 223.082563, Mass diff 0.083 (370.24 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OCC(O)C2), Annotation [C9H10N4O3+H]+, Rule of HR True" +237.098219 43.0 "Theoretical m/z 237.098219, Mass diff 0.098 (414.43 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(C)C(O)C2), Annotation [C10H12N4O3+H]+, Rule of HR True" +238.093458 58.0 "Theoretical m/z 238.093458, Mass diff 0.093 (392.68 ppm), SMILES O=C3NC(=NC1=C3(N=CN1C2OCC(O)C2))N, Annotation [C9H11N5O3+H]+, Rule of HR True" +245.124433 10.0 "Theoretical m/z 245.124433, Mass diff 0.124 (507.89 ppm), SMILES O=C1C=C(N=C(N)N1)N(C)COC(CO)CO, Annotation [C9H16N4O4+H]+, Rule of HR True" +251.077488 17.0 "Theoretical m/z 251.077488, Mass diff 0.077 (308.72 ppm), SMILES O=C3NC=NC1=C3(N=CN1C2OC(CO)C(O)C2), Annotation [C10H12N4O4-H]+, Rule of HR True" +254.088382 30.0 "Theoretical m/z 254.088382, Mass diff 0.088 (347.96 ppm), SMILES O=C2NC(=NC1=C2(N=CN1COC(CO)CO))N, Annotation [C9H13N5O4-H]+, Rule of HR True" +262.120509 25.0 "Theoretical m/z 262.120509, Mass diff 0.12 (0 ppm), Formula C15H18O4" +264.126263 53.0 "Theoretical m/z 264.126263, Mass diff 0.126 (0 ppm), Formula C17H16N2O" +277.050084 12.0 "Theoretical m/z 277.050084, Mass diff 0.05 (0 ppm), Formula C17H9O4" +278.057909 35.0 "Theoretical m/z 278.057909, Mass diff 0.057 (0 ppm), Formula C17H10O4" +280.073559 34.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +336.123583 46.0 "Theoretical m/z 336.123583, Mass diff 0.123 (0 ppm), Formula C20H18NO4" +350.00172 16.0 "Theoretical m/z 350.00172, Mass diff 0.001 (0 ppm), Formula C9H12N5O3Si4" +351.000583 55.0 "Theoretical m/z 351.000583, Mass diff 0 (0 ppm), Formula C14H7N4O4Si2" +351.999854 1000.0 "Theoretical m/z 351.999854, Mass diff -0.001 (0 ppm), Formula C18H6N3O2Si2" +354.999929 39.0 "Theoretical m/z 354.999929, Mass diff -0.001 (0 ppm), Formula C17H11N2Si4" +366.000658 31.0 "Theoretical m/z 366.000658, Mass diff 0 (0 ppm), Formula C14H12N3O2Si4" +378.000658 53.0 "Theoretical m/z 378.000658, Mass diff 0 (0 ppm), Formula C15H12N3O2Si4" + +NAME: M000772_A278010-101-xxx_NA_2768,06_PRED_VAR5_ALK_Cellobiose, D- (8TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2768.06 +PRECURSORMZ: 919.760451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C36H86O11Si8 +INCHIKEY: GUBGYTABKSRVRQ-QRZGKKJRSA-N +INCHI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 36 +80.997103 14.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES O(C)COCC, Annotation [C4H10O2-9H]+, Rule of HR True" +89.023324 17.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +101.023322 16.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 188.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +116.010408 13.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 80.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)OC, Annotation [C4H10O4-5H]+, Rule of HR True" +129.05462 170.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +133.049533 51.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +142.026064 15.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1OC(C)C(O)CC1(O), Annotation [C6H12O4-6H]+, Rule of HR False" +143.033889 31.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1OC(C)C(O)CC1(O), Annotation [C6H12O4-5H]+, Rule of HR True" +145.049539 18.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +155.033879 19.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1CC(OC)OC(C)C1(O), Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 28.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC)OC(C)C1(O), Annotation [C7H14O4-5H]+, Rule of HR True" +160.036633 20.0 "Theoretical m/z 160.036633, Mass diff 0.037 (228.95 ppm), SMILES OCC1OC(O)C(O)CC1(O), Annotation [C6H12O5-4H]+, Rule of HR False" +169.070661 61.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCOCC(O)C(O)C(O)O, Annotation [C5H12O6+H]+, Rule of HR True" +189.039367 67.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 418.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +204.026461 1000.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCC(O)OC1COC(O)C(O)C1(O), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 30.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1C(O)C(O)C(O)OC1(CO), Annotation [C7H14O7-3H]+, Rule of HR True" +217.070663 344.0 "Theoretical m/z 217.070663, Mass diff 0.071 (325.63 ppm), SMILES OCC(O)COC1CC(O)C(O)OC1(C), Annotation [C9H18O6-5H]+, Rule of HR True" +221.065576 19.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +229.091795 15.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OCC(O)C(O)C(O)O, Annotation [C7H16O8+H]+, Rule of HR True" +230.042106 23.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCC(O)C(O)OC1CC(O)C(O)OC1(C), Annotation [C9H18O7-8H]+, Rule of HR False" +231.049931 40.0 "Theoretical m/z 231.049931, Mass diff 0.05 (216.15 ppm), SMILES OCC(O)C(O)OC1CC(O)C(O)OC1(C), Annotation [C9H18O7-7H]+, Rule of HR True" +233.065581 13.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1CC(O)C(O)OC1(CO), Annotation [C9H18O7-5H]+, Rule of HR True" +243.10745 96.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCOC(CO)C(OC(O)C(O)CO)CO, Annotation [C8H18O8+H]+, Rule of HR True" +247.081237 13.0 "Theoretical m/z 247.081237, Mass diff 0.081 (328.89 ppm), SMILES OCCC(OC1OC(CO)C(O)C(O)C1(O))C, Annotation [C10H20O7-5H]+, Rule of HR True" +257.123091 10.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(OC(O)C(O)CO)C(O)C(O)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.081242 12.0 "Theoretical m/z 259.081242, Mass diff 0.081 (313.68 ppm), SMILES OCCC(OC1OC(CO)C(O)C(O)C1(O))CC, Annotation [C11H22O7-7H]+, Rule of HR True" +271.102369 68.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1C(O)C(O)C(O)OC1(CO), Annotation [C9H18O9+H]+, Rule of HR True" +279.071069 11.0 "Theoretical m/z 279.071069, Mass diff 0.071 (254.73 ppm), SMILES OC2OCC(OC1OCC(O)C(O)C1(O))C(O)C2(O), Annotation [C10H18O9-3H]+, Rule of HR True" +291.107446 13.0 "Theoretical m/z 291.107446, Mass diff 0.107 (369.23 ppm), SMILES OCC2OC(OC1CCC(O)OC1(C))C(O)C(O)C2(O), Annotation [C12H22O8-3H]+, Rule of HR True" +305.066128 40.0 "Theoretical m/z 305.066128, Mass diff 0.066 (0 ppm), Formula C15H13O7" +319.045392 31.0 "Theoretical m/z 319.045392, Mass diff 0.045 (0 ppm), Formula C15H11O8" +331.081778 22.0 "Theoretical m/z 331.081778, Mass diff 0.081 (0 ppm), Formula C17H15O7" +361.092343 262.0 "Theoretical m/z 361.092343, Mass diff 0.092 (0 ppm), Formula C18H17O8" + +NAME: M000126_A284013-101-xxx_NA_2841,21_TRUE_VAR5_ALK_Adenosine, alpha- (4TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2841.21 +PRECURSORMZ: 555.976451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H45N5O4Si4 +INCHIKEY: OIRDTQYFTABQOQ-CRKDRTNXSA-N +INCHI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1 +SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 75 +69.992352 68.0 "Theoretical m/z 69.992352, Mass diff 0.008 (109.25 ppm), SMILES OCC(O)N, Annotation [C2H7NO2-7H]+, Rule of HR True" +72.02058 164.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 57.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +79.029071 15.0 "Theoretical m/z 79.029071, Mass diff 0.029 (367.99 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" +81.044722 29.0 "Theoretical m/z 81.044722, Mass diff 0.045 (552.12 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2+H]+, Rule of HR True" +83.012755 20.0 "Theoretical m/z 83.012755, Mass diff 0.013 (153.68 ppm), SMILES OC1COCC1, Annotation [C4H8O2-5H]+, Rule of HR True" +84.055624 180.0 "Theoretical m/z 84.055624, Mass diff 0.056 (662.19 ppm), SMILES N=C1NC=NC1, Annotation [C3H5N3+H]+, Rule of HR True" +87.007674 38.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 109.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +93.054624 12.0 "Theoretical m/z 93.054624, Mass diff 0.055 (587.36 ppm), SMILES OCC(O)CO, Annotation [C3H8O3+H]+, Rule of HR True" +95.023991 14.0 "Theoretical m/z 95.023991, Mass diff 0.024 (252.54 ppm), SMILES N=CNCOCC, Annotation [C4H10N2O-7H]+, Rule of HR True" +97.028403 48.0 "Theoretical m/z 97.028403, Mass diff 0.028 (292.82 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-5H]+, Rule of HR True" +99.044053 136.0 "Theoretical m/z 99.044053, Mass diff 0.044 (444.98 ppm), SMILES OC1COC(C)C1, Annotation [C5H10O2-3H]+, Rule of HR True" +101.023324 214.0 "Theoretical m/z 101.023324, Mass diff 0.023 (230.93 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-3H]+, Rule of HR True" +103.038974 1000.0 "Theoretical m/z 103.038974, Mass diff 0.039 (378.39 ppm), SMILES OC1COCC1(O), Annotation [C4H8O3-H]+, Rule of HR True" +108.055624 10.0 "Theoretical m/z 108.055624, Mass diff 0.056 (515.04 ppm), SMILES N(=C)C1=CN=CN=C1, Annotation [C5H5N3+H]+, Rule of HR True" +109.050869 16.0 "Theoretical m/z 109.050869, Mass diff 0.051 (466.68 ppm), SMILES N=C1NC=NC1(=CN), Annotation [C4H6N4-H]+, Rule of HR True" +111.066519 109.0 "Theoretical m/z 111.066519, Mass diff 0.067 (599.27 ppm), SMILES N=C1NC=NC1(=CN), Annotation [C4H6N4+H]+, Rule of HR True" +113.034553 68.0 "Theoretical m/z 113.034553, Mass diff 0.035 (305.78 ppm), SMILES N=CNCOCCO, Annotation [C4H10N2O2-5H]+, Rule of HR True" +115.038972 277.0 "Theoretical m/z 115.038972, Mass diff 0.039 (338.89 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-3H]+, Rule of HR True" +117.019571 230.0 "Theoretical m/z 117.019571, Mass diff 0.02 (167.27 ppm), SMILES N1=CN=C2NC=NC2(=C1), Annotation [C5H4N4-3H]+, Rule of HR True" +123.065184 15.0 "Theoretical m/z 123.065184, Mass diff 0.065 (529.95 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4+H]+, Rule of HR True" +125.03456 16.0 "Theoretical m/z 125.03456, Mass diff 0.035 (276.48 ppm), SMILES N=CNC1OCCC1(O), Annotation [C5H10N2O2-5H]+, Rule of HR True" +127.013814 41.0 "Theoretical m/z 127.013814, Mass diff 0.014 (108.77 ppm), SMILES N=CNC(O)C(O)CO, Annotation [C4H10N2O3-7H]+, Rule of HR True" +129.019576 316.0 "Theoretical m/z 129.019576, Mass diff 0.02 (151.75 ppm), SMILES N2=CN=C1C(N=CN1C)=C2, Annotation [C6H6N4-5H]+, Rule of HR True" +131.035226 129.0 "Theoretical m/z 131.035226, Mass diff 0.035 (268.9 ppm), SMILES N2=CN=C1C(N=CN1C)=C2, Annotation [C6H6N4-3H]+, Rule of HR True" +133.049533 233.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OCC1OCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +136.061766 14.0 "Theoretical m/z 136.061766, Mass diff 0.062 (454.16 ppm), SMILES N1=CN=C2NC=NC2(=C1N), Annotation [C5H5N5+H]+, Rule of HR True" +137.045785 17.0 "Theoretical m/z 137.045785, Mass diff 0.046 (334.2 ppm), SMILES N=C1C(N=CN1CO)=CN, Annotation [C5H8N4O-3H]+, Rule of HR True" +138.066181 22.0 "Theoretical m/z 138.066181, Mass diff 0.066 (479.57 ppm), SMILES N=C1C(N=CN1CCO)=C, Annotation [C6H9N3O-H]+, Rule of HR True" +141.019566 36.0 "Theoretical m/z 141.019566, Mass diff 0.02 (138.77 ppm), SMILES N2=CN=C1C(N=CN1CC)=C2, Annotation [C7H8N4-7H]+, Rule of HR True" +143.035216 143.0 "Theoretical m/z 143.035216, Mass diff 0.035 (246.27 ppm), SMILES N2=CN=C1C(N=CN1CC)=C2, Annotation [C7H8N4-5H]+, Rule of HR True" +145.01448 76.0 "Theoretical m/z 145.01448, Mass diff 0.014 (99.86 ppm), SMILES OCN2C=NC1=CN=CN=C12, Annotation [C6H6N4O-5H]+, Rule of HR True" +150.077421 17.0 "Theoretical m/z 150.077421, Mass diff 0.077 (516.14 ppm), SMILES N2=CN=C1C(N=CN1C)=C2N, Annotation [C6H7N5+H]+, Rule of HR True" +151.06143 17.0 "Theoretical m/z 151.06143, Mass diff 0.061 (406.82 ppm), SMILES OCN2C=NC1=CN=CN=C12, Annotation [C6H6N4O+H]+, Rule of HR True" +153.077091 38.0 "Theoretical m/z 153.077091, Mass diff 0.077 (503.86 ppm), SMILES N=C1C(N=CN1CCO)=CN, Annotation [C6H10N4O-H]+, Rule of HR True" +155.045119 12.0 "Theoretical m/z 155.045119, Mass diff 0.045 (291.09 ppm), SMILES N=CNC1OC(C)C(O)C1(O), Annotation [C6H12N2O3-5H]+, Rule of HR True" +157.014485 68.0 "Theoretical m/z 157.014485, Mass diff 0.014 (92.26 ppm), SMILES N2=CN=C1C(N=CN1COC)=C2, Annotation [C7H8N4O-7H]+, Rule of HR True" +162.04104 17.0 "Theoretical m/z 162.04104, Mass diff 0.041 (253.33 ppm), SMILES OCN2C=NC1=C(N=CN=C12)N, Annotation [C6H7N5O-3H]+, Rule of HR True" +164.05669 50.0 "Theoretical m/z 164.05669, Mass diff 0.057 (345.67 ppm), SMILES OCN2C=NC1=C(N=CN=C12)N, Annotation [C6H7N5O-H]+, Rule of HR True" +165.077085 142.0 "Theoretical m/z 165.077085, Mass diff 0.077 (467.18 ppm), SMILES OCCN2C=NC1=CN=CN=C12, Annotation [C7H8N4O+H]+, Rule of HR True" +169.071994 267.0 "Theoretical m/z 169.071994, Mass diff 0.072 (426 ppm), SMILES N=C1C(N=CN1C(O)CO)=CN, Annotation [C6H10N4O2-H]+, Rule of HR True" +176.05668 26.0 "Theoretical m/z 176.05668, Mass diff 0.057 (322.05 ppm), SMILES OCCN2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O-3H]+, Rule of HR True" +179.056354 15.0 "Theoretical m/z 179.056354, Mass diff 0.056 (314.83 ppm), SMILES OCC(O)N2C=NC1=CN=CN=C12, Annotation [C7H8N4O2-H]+, Rule of HR True" +180.08798 23.0 "Theoretical m/z 180.08798, Mass diff 0.088 (488.78 ppm), SMILES OCCN2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O+H]+, Rule of HR True" +189.040694 49.0 "Theoretical m/z 189.040694, Mass diff 0.041 (215.31 ppm), SMILES OCCOCN2C=NC1=CN=CN=C12, Annotation [C8H10N4O2-5H]+, Rule of HR True" +191.056344 60.0 "Theoretical m/z 191.056344, Mass diff 0.056 (295 ppm), SMILES OCCOCN2C=NC1=CN=CN=C12, Annotation [C8H10N4O2-3H]+, Rule of HR True" +192.051599 522.0 "Theoretical m/z 192.051599, Mass diff 0.052 (268.74 ppm), SMILES OCC(O)N2C=NC1=C(N=CN=C12)N, Annotation [C7H9N5O2-3H]+, Rule of HR True" +204.051604 16.0 "Theoretical m/z 204.051604, Mass diff 0.052 (252.96 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-5H]+, Rule of HR True" +205.035613 19.0 "Theoretical m/z 205.035613, Mass diff 0.036 (173.72 ppm), SMILES OCC(O)C(O)N2C=NC1=CN=CN=C12, Annotation [C8H10N4O3-5H]+, Rule of HR True" +206.067254 188.0 "Theoretical m/z 206.067254, Mass diff 0.067 (326.48 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-3H]+, Rule of HR True" +208.082904 197.0 "Theoretical m/z 208.082904, Mass diff 0.083 (398.58 ppm), SMILES OCCOCN2C=NC1=C(N=CN=C12)N, Annotation [C8H11N5O2-H]+, Rule of HR True" +215.05635 14.0 "Theoretical m/z 215.05635, Mass diff 0.056 (262.09 ppm), SMILES OC3CC(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O2-5H]+, Rule of HR True" +217.072 443.0 "Theoretical m/z 217.072, Mass diff 0.072 (331.8 ppm), SMILES OC3CC(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O2-3H]+, Rule of HR True" +220.082904 14.0 "Theoretical m/z 220.082904, Mass diff 0.083 (376.84 ppm), SMILES OC3CCOC3(N2C=NC1=C(N=CN=C12)N), Annotation [C9H11N5O2-H]+, Rule of HR True" +230.113539 548.0 "Theoretical m/z 230.113539, Mass diff 0.114 (493.65 ppm), SMILES OCC2OC(N1C=NC(=CN)C1)C(O)C2(O), Annotation [C9H15N3O4+H]+, Rule of HR True" +233.066919 12.0 "Theoretical m/z 233.066919, Mass diff 0.067 (287.2 ppm), SMILES OC3C(O)C(OC3(N2C=NC1=CN=CN=C12))C, Annotation [C10H12N4O3-3H]+, Rule of HR True" +234.098545 20.0 "Theoretical m/z 234.098545, Mass diff 0.099 (421.13 ppm), SMILES OC3CC(OC3(N2C=NC1=C(N=CN=C12)N))C, Annotation [C10H13N5O2-H]+, Rule of HR True" +236.077808 709.0 "Theoretical m/z 236.077808, Mass diff 0.078 (329.7 ppm), SMILES OC3COC(N2C=NC1=C(N=CN=C12)N)C3(O), Annotation [C9H11N5O3-H]+, Rule of HR True" +243.108778 218.0 "Theoretical m/z 243.108778, Mass diff 0.109 (447.65 ppm), SMILES N=C1C(N=CN1C2OC(CO)C(O)C2(O))=CN, Annotation [C9H14N4O4+H]+, Rule of HR True" +245.124433 470.0 "Theoretical m/z 245.124433, Mass diff 0.124 (507.89 ppm), SMILES OCC2OC(N1C=NC(=C(N)N)C1)C(O)C2(O), Annotation [C9H16N4O4+H]+, Rule of HR True" +258.119673 27.0 "Theoretical m/z 258.119673, Mass diff 0.12 (463.85 ppm), SMILES N=C1C(N=CN1C2OC(CO)C(O)C2(O))=C(N)N, Annotation [C9H15N5O4+H]+, Rule of HR True" +259.000402 96.0 "Theoretical m/z 259.000402, Mass diff 0 (0 ppm), Formula C19H3Si" +264.126263 102.0 "Theoretical m/z 264.126263, Mass diff 0.126 (0 ppm), Formula C17H16N2O" +278.057909 17.0 "Theoretical m/z 278.057909, Mass diff 0.057 (0 ppm), Formula C17H10O4" +279.065734 32.0 "Theoretical m/z 279.065734, Mass diff 0.065 (0 ppm), Formula C17H11O4" +280.073559 79.0 "Theoretical m/z 280.073559, Mass diff 0.073 (0 ppm), Formula C17H12O4" +306.136828 29.0 "Theoretical m/z 306.136828, Mass diff 0.136 (0 ppm), Formula C19H18N2O2" +322.000523 234.0 "Theoretical m/z 322.000523, Mass diff 0 (0 ppm), Formula C16H4N5Si2" +334.000523 67.0 "Theoretical m/z 334.000523, Mass diff 0 (0 ppm), Formula C17H4N5Si2" +337.131408 11.0 "Theoretical m/z 337.131408, Mass diff 0.131 (0 ppm), Formula C20H19NO4" +348.000917 12.0 "Theoretical m/z 348.000917, Mass diff 0 (0 ppm), Formula C14H6N5O3Si2" +450.000658 13.0 "Theoretical m/z 450.000658, Mass diff 0 (0 ppm), Formula C21H12N3O2Si4" +465.000323 28.0 "Theoretical m/z 465.000323, Mass diff 0 (0 ppm), Formula C22H13N2O3Si4" +540.137486 24.0 "Theoretical m/z 540.137486, Mass diff 0.137 (0 ppm), Formula C22H30N5O4Si4" + +NAME: M001113_A286010-101-xxx_NA_2869,67_TRUE_VAR5_ALK_Pregn-5-ene-3beta-ol-20-one (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2869.67 +PRECURSORMZ: 417.709451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H43NO2Si +INCHIKEY: ORNBQBCIOKFOEO-QGVNFLHTSA-N +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 +SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 76 +70.041317 660.0 "Theoretical m/z 70.041317, Mass diff 0.041 (590.25 ppm), SMILES OC(C)CC, Annotation [C4H10O-4H]+, Rule of HR False" +76.030754 64.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 230.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 349.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 242.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES CC1CCCC1, Annotation [C6H12-3H]+, Rule of HR True" +84.056967 68.0 "Theoretical m/z 84.056967, Mass diff 0.057 (678.18 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-2H]+, Rule of HR False" +87.080442 699.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES O=C(C)CCC, Annotation [C5H10O+H]+, Rule of HR True" +90.046402 10.0 "Theoretical m/z 90.046402, Mass diff 0.046 (515.57 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-8H]+, Rule of HR False" +91.054227 494.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 245.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.085527 137.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +98.109002 44.0 "Theoretical m/z 98.109002, Mass diff 0.109 (1112.26 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14]+, Rule of HR False" +100.088265 1000.0 "Theoretical m/z 100.088265, Mass diff 0.088 (882.65 ppm), SMILES OC1CCCCC1, Annotation [C6H12O]+, Rule of HR False" +103.054227 57.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C1=CC(C)(C)CCC1, Annotation [C8H14-7H]+, Rule of HR True" +105.069877 355.0 "Theoretical m/z 105.069877, Mass diff 0.07 (665.49 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-5H]+, Rule of HR True" +107.04914 167.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES O=CC1CCCC1(C), Annotation [C7H12O-5H]+, Rule of HR True" +110.072613 21.0 "Theoretical m/z 110.072613, Mass diff 0.073 (660.12 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-4H]+, Rule of HR False" +112.088263 19.0 "Theoretical m/z 112.088263, Mass diff 0.088 (788.06 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-2H]+, Rule of HR False" +113.096088 90.0 "Theoretical m/z 113.096088, Mass diff 0.096 (850.34 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-H]+, Rule of HR True" +115.111738 127.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O+H]+, Rule of HR True" +117.069875 153.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C1=CC(C)(C)C(C)CC1, Annotation [C9H16-7H]+, Rule of HR True" +119.085525 201.0 "Theoretical m/z 119.085525, Mass diff 0.086 (718.69 ppm), SMILES C(=C1CCCCC1C)C, Annotation [C9H16-5H]+, Rule of HR True" +122.072613 29.0 "Theoretical m/z 122.072613, Mass diff 0.073 (595.19 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O-4H]+, Rule of HR False" +126.103913 27.0 "Theoretical m/z 126.103913, Mass diff 0.104 (824.71 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O]+, Rule of HR False" +127.111738 35.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O+H]+, Rule of HR True" +128.119569 89.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES OCCC(=CC)C(C)C, Annotation [C8H16O]+, Rule of HR False" +129.127394 539.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OCCC(=CC)C(C)C, Annotation [C8H16O+H]+, Rule of HR True" +131.08553 198.0 "Theoretical m/z 131.08553, Mass diff 0.086 (652.9 ppm), SMILES C1=CC(C)(C)C(CC)CC1, Annotation [C10H18-7H]+, Rule of HR True" +133.10118 115.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +136.088271 23.0 "Theoretical m/z 136.088271, Mass diff 0.088 (649.05 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True" +138.103921 15.0 "Theoretical m/z 138.103921, Mass diff 0.104 (753.05 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-3H]+, Rule of HR True" +141.127394 65.0 "Theoretical m/z 141.127394, Mass diff 0.127 (903.5 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O+H]+, Rule of HR True" +143.08553 160.0 "Theoretical m/z 143.08553, Mass diff 0.086 (598.11 ppm), SMILES C2=C1CCCCC1C(C)CC2, Annotation [C11H18-7H]+, Rule of HR True" +145.10118 176.0 "Theoretical m/z 145.10118, Mass diff 0.101 (697.79 ppm), SMILES C2=C1CCCCC1(C)CCC2, Annotation [C11H18-5H]+, Rule of HR True" +150.103911 10.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES O=C(C)C(CC)CCCCC, Annotation [C10H19O-5H]+, Rule of HR True" +152.119562 27.0 "Theoretical m/z 152.119562, Mass diff 0.12 (786.59 ppm), SMILES O=C(C)C(CC)CCCCC, Annotation [C10H19O-3H]+, Rule of HR True" +155.143049 67.0 "Theoretical m/z 155.143049, Mass diff 0.143 (922.9 ppm), SMILES O=C(C)C1CCCC1(C)(CC), Annotation [C10H18O+H]+, Rule of HR True" +157.10117 116.0 "Theoretical m/z 157.10117, Mass diff 0.101 (644.4 ppm), SMILES C1=CC(C)C2CCC(C)CC2(C1), Annotation [C12H20-7H]+, Rule of HR True" +159.11682 122.0 "Theoretical m/z 159.11682, Mass diff 0.117 (734.72 ppm), SMILES C2=C1CCCCC1(C)C(C)CC2, Annotation [C12H20-5H]+, Rule of HR True" +162.103917 10.0 "Theoretical m/z 162.103917, Mass diff 0.104 (641.46 ppm), SMILES O=C(C)C(CCCCC)C(C)C, Annotation [C11H21O-7H]+, Rule of HR True" +165.127399 23.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O-H]+, Rule of HR True" +167.143049 24.0 "Theoretical m/z 167.143049, Mass diff 0.143 (856.58 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O+H]+, Rule of HR True" +169.158689 76.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES OCCC1=CCCC(C)C1(C)C, Annotation [C11H20O+H]+, Rule of HR True" +171.116826 63.0 "Theoretical m/z 171.116826, Mass diff 0.117 (683.19 ppm), SMILES C1=CC(C)(C)C2CCC(C)CC2(C1), Annotation [C13H22-7H]+, Rule of HR True" +173.132476 43.0 "Theoretical m/z 173.132476, Mass diff 0.132 (765.76 ppm), SMILES C1=CC(C)(C)C2CCC(C)CC2(C1), Annotation [C13H22-5H]+, Rule of HR True" +178.135222 13.0 "Theoretical m/z 178.135222, Mass diff 0.135 (759.68 ppm), SMILES O=C(C)C(CCCCC)C(C)CC, Annotation [C12H23O-5H]+, Rule of HR True" +179.143039 14.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-H]+, Rule of HR True" +181.158689 33.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O+H]+, Rule of HR True" +183.174345 87.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES OCCC1=CCCC(CC)C1(C)C, Annotation [C12H22O+H]+, Rule of HR True" +185.132481 42.0 "Theoretical m/z 185.132481, Mass diff 0.132 (716.12 ppm), SMILES C1=CC(C)C2CCC(C)C(CC)C2(C1), Annotation [C14H24-7H]+, Rule of HR True" +187.148131 26.0 "Theoretical m/z 187.148131, Mass diff 0.148 (792.15 ppm), SMILES C1=CC(C)C2CCC(C)C(CC)C2(C1), Annotation [C14H24-5H]+, Rule of HR True" +193.158695 11.0 "Theoretical m/z 193.158695, Mass diff 0.159 (822.25 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O-H]+, Rule of HR True" +195.174345 34.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O+H]+, Rule of HR True" +197.132472 127.0 "Theoretical m/z 197.132472, Mass diff 0.132 (672.44 ppm), SMILES C1=C(CC)C(C)(C)C2CCC(C)CC2(C1), Annotation [C15H26-9H]+, Rule of HR True" +199.148122 39.0 "Theoretical m/z 199.148122, Mass diff 0.148 (744.33 ppm), SMILES C1=CC(C)(C)C2CCC(C)C(CC)C2(C1), Annotation [C15H26-7H]+, Rule of HR True" +206.166513 15.0 "Theoretical m/z 206.166513, Mass diff 0.167 (808.31 ppm), SMILES O=C(C)C1CCC(C)C1(C)(CCCCC), Annotation [C14H25O-3H]+, Rule of HR True" +209.189985 50.0 "Theoretical m/z 209.189985, Mass diff 0.19 (909.02 ppm), SMILES O=C(C)C1CCC2C(CC)CCCC12(C), Annotation [C14H24O+H]+, Rule of HR True" +211.148122 28.0 "Theoretical m/z 211.148122, Mass diff 0.148 (702 ppm), SMILES C2=C1CCCCC1C3CCC(C)C(C)C3(C2), Annotation [C16H26-7H]+, Rule of HR True" +213.163772 53.0 "Theoretical m/z 213.163772, Mass diff 0.164 (768.88 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-5H]+, Rule of HR True" +223.205641 76.0 "Theoretical m/z 223.205641, Mass diff 0.206 (922.16 ppm), SMILES O=C(C)C1CCC2CC(CCC12(C))C(C)C, Annotation [C15H26O+H]+, Rule of HR True" +228.187252 13.0 "Theoretical m/z 228.187252, Mass diff 0.187 (821.28 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-4H]+, Rule of HR False" +237.221296 22.0 "Theoretical m/z 237.221296, Mass diff 0.221 (933.74 ppm), SMILES O=C(C)C1CCC2CC(CCC12(C))C(C)(C)C, Annotation [C16H28O+H]+, Rule of HR True" +239.179427 189.0 "Theoretical m/z 239.179427, Mass diff 0.179 (750.74 ppm), SMILES C2=C1CCCCC1C3CCC4(C)(CCCC4(C3(C2))), Annotation [C18H28-5H]+, Rule of HR True" +241.158691 65.0 "Theoretical m/z 241.158691, Mass diff 0.159 (658.47 ppm), SMILES O=CC1CCC2C3CC=CC(C)(C)C3(CCC12(C)), Annotation [C17H26O-5H]+, Rule of HR True" +253.158701 11.0 "Theoretical m/z 253.158701, Mass diff 0.159 (627.28 ppm), SMILES O=C(C)CC2(C)(CCC1C(CC=C(CC)C1(C)(C))C2), Annotation [C18H30O-9H]+, Rule of HR True" +254.166521 12.0 "Theoretical m/z 254.166521, Mass diff 0.167 (655.59 ppm), SMILES O=CC1CCC2C3CC=C(C)C(C)(C)C3(CCC12(C)), Annotation [C18H28O-6H]+, Rule of HR False" +255.174346 16.0 "Theoretical m/z 255.174346, Mass diff 0.174 (683.71 ppm), SMILES O=CC1CCC2C3CC=C(C)C(C)(C)C3(CCC12(C)), Annotation [C18H28O-5H]+, Rule of HR True" +256.182171 18.0 "Theoretical m/z 256.182171, Mass diff 0.182 (711.61 ppm), SMILES O=C(C)C1CCC2C3CC=CC(C)(C)C3(CCC12(C)), Annotation [C18H28O-4H]+, Rule of HR False" +279.231855 25.0 "Theoretical m/z 279.231855, Mass diff 0.232 (831.02 ppm), SMILES O=C(C)CC2(C)(CCC1C(CC=C(CCO)C1(C)(C))C2), Annotation [C18H30O2+H]+, Rule of HR True" +288.244752 59.0 "Theoretical m/z 288.244752, Mass diff 0.245 (849.83 ppm), SMILES O=C(C)C1CCC2C3CC=C(C)C(C)(CC)C3(CCC12(C)), Annotation [C20H32O]+, Rule of HR False" +296.270979 68.0 "Theoretical m/z 296.270979, Mass diff 0.271 (915.47 ppm), SMILES O=C(C)C1CCC(CC)C1(C)(CCCC(C)CCC(O)C), Annotation [C19H35O2+H]+, Rule of HR True" +312.008553 110.0 "Theoretical m/z 312.008553, Mass diff 0.008 (0 ppm), Formula C22H2NO2" +326.990231 17.0 "Theoretical m/z 326.990231, Mass diff -0.01 (0 ppm), Formula C22H3O2Si" +386.06373 91.0 "Theoretical m/z 386.06373, Mass diff 0.063 (0 ppm), Formula C25H12NO2Si" +402.188931 67.0 "Theoretical m/z 402.188931, Mass diff 0.188 (0 ppm), Formula C25H28NO2Si" +417.306306 17.0 "Theoretical m/z 417.306306, Mass diff 0.306 (0 ppm), Formula C25H43NO2Si" + +NAME: M001132_A298005-101-xxx_NA_2989,81_TRUE_VAR5_ALK_Progesterone (2MEOX) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2989.81 +PRECURSORMZ: 372.552451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H36N2O2 +INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N +INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 103 +70.041319 434.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=C(C)CC, Annotation [C4H8O-2H]+, Rule of HR False" +76.030754 26.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 678.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 890.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 330.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES CC1CCCC1, Annotation [C6H12-3H]+, Rule of HR True" +84.056967 88.0 "Theoretical m/z 84.056967, Mass diff 0.057 (678.18 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-2H]+, Rule of HR False" +87.080442 368.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES O=C(C)CCC, Annotation [C5H10O+H]+, Rule of HR True" +90.010019 30.0 "Theoretical m/z 90.010019, Mass diff 0.01 (111.32 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-6H]+, Rule of HR False" +91.017844 1000.0 "Theoretical m/z 91.017844, Mass diff 0.018 (196.09 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-5H]+, Rule of HR True" +93.069877 507.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +96.093352 114.0 "Theoretical m/z 96.093352, Mass diff 0.093 (972.41 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-2H]+, Rule of HR False" +98.109002 54.0 "Theoretical m/z 98.109002, Mass diff 0.109 (1112.26 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14]+, Rule of HR False" +100.12465 814.0 "Theoretical m/z 100.12465, Mass diff 0.125 (1246.5 ppm), SMILES CCCC(C)CC, Annotation [C7H16]+, Rule of HR False" +103.054227 128.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +104.025667 158.0 "Theoretical m/z 104.025667, Mass diff 0.026 (246.8 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-6H]+, Rule of HR False" +105.033492 488.0 "Theoretical m/z 105.033492, Mass diff 0.033 (318.97 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-5H]+, Rule of HR True" +107.049142 230.0 "Theoretical m/z 107.049142, Mass diff 0.049 (459.27 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-3H]+, Rule of HR True" +110.072617 72.0 "Theoretical m/z 110.072617, Mass diff 0.073 (660.16 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False" +112.088265 72.0 "Theoretical m/z 112.088265, Mass diff 0.088 (788.08 ppm), SMILES O=CC1CCCC1(C), Annotation [C7H12O]+, Rule of HR False" +113.09609 89.0 "Theoretical m/z 113.09609, Mass diff 0.096 (850.36 ppm), SMILES O=CC1CCCC1(C), Annotation [C7H12O+H]+, Rule of HR True" +115.111738 169.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES O=C(C)CC(C)CC, Annotation [C7H14O+H]+, Rule of HR True" +117.069875 262.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +119.04914 259.0 "Theoretical m/z 119.04914, Mass diff 0.049 (412.94 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-5H]+, Rule of HR True" +120.056968 311.0 "Theoretical m/z 120.056968, Mass diff 0.057 (474.73 ppm), SMILES O=C(C=C)CCC(C)C, Annotation [C8H13O-5H]+, Rule of HR True" +123.080438 67.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O-3H]+, Rule of HR True" +125.096088 542.0 "Theoretical m/z 125.096088, Mass diff 0.096 (768.7 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O-H]+, Rule of HR True" +128.119569 115.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES O=C(C)CC(C)(C)CC, Annotation [C8H16O]+, Rule of HR False" +129.127394 147.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES O=C(C)CC(C)(C)CC, Annotation [C8H16O+H]+, Rule of HR True" +131.08553 243.0 "Theoretical m/z 131.08553, Mass diff 0.086 (652.9 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" +134.072616 158.0 "Theoretical m/z 134.072616, Mass diff 0.073 (541.91 ppm), SMILES O=C(C=C)CCC(C)CC, Annotation [C9H15O-5H]+, Rule of HR True" +136.088266 111.0 "Theoretical m/z 136.088266, Mass diff 0.088 (649.01 ppm), SMILES O=C(C=C)CCC(C)CC, Annotation [C9H15O-3H]+, Rule of HR True" +137.096088 325.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +140.119566 33.0 "Theoretical m/z 140.119566, Mass diff 0.12 (854.04 ppm), SMILES O=C(C=C)CCC(C)CC, Annotation [C9H15O+H]+, Rule of HR True" +141.127394 64.0 "Theoretical m/z 141.127394, Mass diff 0.127 (903.5 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O+H]+, Rule of HR True" +143.143049 132.0 "Theoretical m/z 143.143049, Mass diff 0.143 (1000.34 ppm), SMILES O=C(C)CC(C)(CC)CC, Annotation [C9H18O+H]+, Rule of HR True" +145.064788 140.0 "Theoretical m/z 145.064788, Mass diff 0.065 (446.81 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-5H]+, Rule of HR True" +150.103921 37.0 "Theoretical m/z 150.103921, Mass diff 0.104 (692.81 ppm), SMILES O=C(C=C)CCC(C)CCC, Annotation [C10H17O-3H]+, Rule of HR True" +151.111749 221.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES O=C(C)C1CCCC1(C)(CC), Annotation [C10H18O-3H]+, Rule of HR True" +153.127399 398.0 "Theoretical m/z 153.127399, Mass diff 0.127 (832.67 ppm), SMILES O=C(C)C1CCCC1(C)(CC), Annotation [C10H18O-H]+, Rule of HR True" +156.068748 55.0 "Theoretical m/z 156.068748, Mass diff 0.068 (0 ppm), Formula C10H8N2" +157.076573 102.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +160.088261 72.0 "Theoretical m/z 160.088261, Mass diff 0.088 (551.63 ppm), SMILES O=C(C=CC)CCC(C)CCC, Annotation [C11H19O-7H]+, Rule of HR True" +163.111744 22.0 "Theoretical m/z 163.111744, Mass diff 0.112 (685.54 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" +164.119562 23.0 "Theoretical m/z 164.119562, Mass diff 0.12 (729.03 ppm), SMILES O=C(C=CC)CCC(C)CCC, Annotation [C11H19O-3H]+, Rule of HR True" +165.127394 54.0 "Theoretical m/z 165.127394, Mass diff 0.127 (772.08 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O+H]+, Rule of HR True" +166.135212 60.0 "Theoretical m/z 166.135212, Mass diff 0.135 (814.53 ppm), SMILES O=C(C=CC)CCC(C)CCC, Annotation [C11H19O-H]+, Rule of HR True" +169.158689 52.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=C(C)CC1(C)(CCCCC1(C)), Annotation [C11H20O+H]+, Rule of HR True" +171.116826 54.0 "Theoretical m/z 171.116826, Mass diff 0.117 (683.19 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" +172.088261 90.0 "Theoretical m/z 172.088261, Mass diff 0.088 (513.15 ppm), SMILES O=C1C=C(CCCC)C(C)(C)CC1, Annotation [C12H19O-7H]+, Rule of HR True" +174.103911 59.0 "Theoretical m/z 174.103911, Mass diff 0.104 (597.19 ppm), SMILES O=C1C=C(CCCC)C(C)(C)CC1, Annotation [C12H19O-5H]+, Rule of HR True" +176.119562 25.0 "Theoretical m/z 176.119562, Mass diff 0.12 (679.33 ppm), SMILES O=C1C=C(CCCC)C(C)(C)CC1, Annotation [C12H19O-3H]+, Rule of HR True" +178.135212 37.0 "Theoretical m/z 178.135212, Mass diff 0.135 (759.62 ppm), SMILES O=C1C=C(CCCC)C(C)(C)CC1, Annotation [C12H19O-H]+, Rule of HR True" +181.158689 30.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O+H]+, Rule of HR True" +183.174345 40.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES O=C(C)CC1(C)(CCCC(C)C1(C)), Annotation [C12H22O+H]+, Rule of HR True" +185.132481 33.0 "Theoretical m/z 185.132481, Mass diff 0.132 (716.12 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" +186.103917 44.0 "Theoretical m/z 186.103917, Mass diff 0.104 (558.69 ppm), SMILES O=C1C=C(CCCCC)C(C)(C)CC1, Annotation [C13H21O-7H]+, Rule of HR True" +188.119567 34.0 "Theoretical m/z 188.119567, Mass diff 0.12 (635.99 ppm), SMILES O=C1C=C(CCCCC)C(C)(C)CC1, Annotation [C13H21O-5H]+, Rule of HR True" +190.135217 23.0 "Theoretical m/z 190.135217, Mass diff 0.135 (711.67 ppm), SMILES O=C1C=C(CCCCC)C(C)(C)CC1, Annotation [C13H21O-3H]+, Rule of HR True" +192.150867 16.0 "Theoretical m/z 192.150867, Mass diff 0.151 (785.77 ppm), SMILES O=C1C=C(CCCCC)C(C)(C)CC1, Annotation [C13H21O-H]+, Rule of HR True" +193.158689 16.0 "Theoretical m/z 193.158689, Mass diff 0.159 (822.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O+H]+, Rule of HR True" +194.166517 16.0 "Theoretical m/z 194.166517, Mass diff 0.167 (858.34 ppm), SMILES O=C1C=C(CCCCC)C(C)(C)CC1, Annotation [C13H21O+H]+, Rule of HR True" +195.174345 31.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O+H]+, Rule of HR True" +197.189985 30.0 "Theoretical m/z 197.189985, Mass diff 0.19 (964.39 ppm), SMILES O=C(C)CC1(C)(CCCC(CC)C1(C)), Annotation [C13H24O+H]+, Rule of HR True" +200.119572 17.0 "Theoretical m/z 200.119572, Mass diff 0.12 (597.86 ppm), SMILES O=C1C=C(CCCCCC)C(C)(C)CC1, Annotation [C14H23O-7H]+, Rule of HR True" +202.135222 10.0 "Theoretical m/z 202.135222, Mass diff 0.135 (669.42 ppm), SMILES O=C1C=C(CCCCCC)C(C)(C)CC1, Annotation [C14H23O-5H]+, Rule of HR True" +204.150873 12.0 "Theoretical m/z 204.150873, Mass diff 0.151 (739.57 ppm), SMILES O=C1C=C(CCCCCC)C(C)(C)CC1, Annotation [C14H23O-3H]+, Rule of HR True" +206.166523 20.0 "Theoretical m/z 206.166523, Mass diff 0.167 (808.36 ppm), SMILES O=C1C=C(CCCCCC)C(C)(C)CC1, Annotation [C14H23O-H]+, Rule of HR True" +209.189985 25.0 "Theoretical m/z 209.189985, Mass diff 0.19 (909.02 ppm), SMILES O=C(C)C1CCC2C(CC)CCCC12(C), Annotation [C14H24O+H]+, Rule of HR True" +211.075905 28.0 "Theoretical m/z 211.075905, Mass diff 0.075 (0 ppm), Formula C14H11O2" +212.155952 31.0 "Theoretical m/z 212.155952, Mass diff 0.156 (735.62 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C16H28-8H]+, Rule of HR False" +216.150863 10.0 "Theoretical m/z 216.150863, Mass diff 0.151 (698.44 ppm), SMILES O=C1C=C(CCCCCC)C(CC)(C)CC1, Annotation [C15H25O-5H]+, Rule of HR True" +220.182163 45.0 "Theoretical m/z 220.182163, Mass diff 0.182 (828.01 ppm), SMILES O=C1C=C(CCCCCC)C(CC)(C)CC1, Annotation [C15H25O-H]+, Rule of HR True" +223.242033 15.0 "Theoretical m/z 223.242033, Mass diff 0.242 (1085.35 ppm), SMILES CCC2C(C)CCC1C2(CCCC1(C)(CC)), Annotation [C16H30+H]+, Rule of HR True" +224.08373 20.0 "Theoretical m/z 224.08373, Mass diff 0.083 (0 ppm), Formula C15H12O2" +225.091555 26.0 "Theoretical m/z 225.091555, Mass diff 0.091 (0 ppm), Formula C15H13O2" +226.171602 41.0 "Theoretical m/z 226.171602, Mass diff 0.172 (759.3 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-6H]+, Rule of HR False" +230.202902 11.0 "Theoretical m/z 230.202902, Mass diff 0.203 (882.18 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-2H]+, Rule of HR False" +235.242033 13.0 "Theoretical m/z 235.242033, Mass diff 0.242 (1029.93 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30+H]+, Rule of HR True" +236.213468 14.0 "Theoretical m/z 236.213468, Mass diff 0.213 (904.53 ppm), SMILES O=C1C=C(CCCCCC)C(CCC)(C)CC1, Annotation [C16H27O+H]+, Rule of HR True" +237.221296 16.0 "Theoretical m/z 237.221296, Mass diff 0.221 (933.74 ppm), SMILES O=C(C)CC2(C)(CCC1C(CCCC1(C)(C))C2), Annotation [C16H28O+H]+, Rule of HR True" +237.992903 24.0 "Theoretical m/z 237.992903, Mass diff -0.008 (0 ppm), Formula C16NO2" +240.187258 21.0 "Theoretical m/z 240.187258, Mass diff 0.187 (780.24 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC, Annotation [C18H30-6H]+, Rule of HR False" +242.202908 28.0 "Theoretical m/z 242.202908, Mass diff 0.203 (838.46 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC, Annotation [C18H30-4H]+, Rule of HR False" +251.236936 12.0 "Theoretical m/z 251.236936, Mass diff 0.237 (943.97 ppm), SMILES O=CCCC2(C)(CCCC1C(CC)C(C)CCC12), Annotation [C17H30O+H]+, Rule of HR True" +252.126263 23.0 "Theoretical m/z 252.126263, Mass diff 0.126 (0 ppm), Formula C16H16N2O" +253.134088 28.0 "Theoretical m/z 253.134088, Mass diff 0.134 (0 ppm), Formula C16H17N2O" +254.166521 36.0 "Theoretical m/z 254.166521, Mass diff 0.167 (655.59 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C18H28O-6H]+, Rule of HR False" +258.197821 18.0 "Theoretical m/z 258.197821, Mass diff 0.198 (766.75 ppm), SMILES O=C3C=C2CCC1C(CC)C(C)CCC1C2(C)CC3, Annotation [C18H28O-2H]+, Rule of HR False" +268.182177 32.0 "Theoretical m/z 268.182177, Mass diff 0.182 (679.76 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-6H]+, Rule of HR False" +272.213471 23.0 "Theoretical m/z 272.213471, Mass diff 0.213 (784.82 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O]+, Rule of HR False" +273.221296 128.0 "Theoretical m/z 273.221296, Mass diff 0.221 (810.61 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O+H]+, Rule of HR True" +284.213452 13.0 "Theoretical m/z 284.213452, Mass diff 0.213 (751.59 ppm), SMILES O=C(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H32O-4H]+, Rule of HR False" +286.229102 113.0 "Theoretical m/z 286.229102, Mass diff 0.229 (801.05 ppm), SMILES O=C(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H32O-2H]+, Rule of HR False" +292.239668 11.0 "Theoretical m/z 292.239668, Mass diff 0.24 (820.78 ppm), SMILES O=C1C=C(CCCCCCCC(=O)C)C(CCC)(C)CC1, Annotation [C19H31O2+H]+, Rule of HR True" +293.997989 12.0 "Theoretical m/z 293.997989, Mass diff -0.003 (0 ppm), Formula C22NO" +295.01839 20.0 "Theoretical m/z 295.01839, Mass diff 0.018 (0 ppm), Formula C23H3O" +300.208375 11.0 "Theoretical m/z 300.208375, Mass diff 0.208 (694.58 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2]+, Rule of HR False" +309.160303 25.0 "Theoretical m/z 309.160303, Mass diff 0.16 (0 ppm), Formula C19H21N2O2" +326.024203 10.0 "Theoretical m/z 326.024203, Mass diff 0.024 (0 ppm), Formula C23H4NO2" +340.133754 10.0 "Theoretical m/z 340.133754, Mass diff 0.133 (0 ppm), Formula C23H18NO2" +341.035102 198.0 "Theoretical m/z 341.035102, Mass diff 0.035 (0 ppm), Formula C23H5N2O2" +357.160303 24.0 "Theoretical m/z 357.160303, Mass diff 0.16 (0 ppm), Formula C23H21N2O2" +372.277678 175.0 "Theoretical m/z 372.277678, Mass diff 0.277 (0 ppm), Formula C23H36N2O2" + +NAME: M001132_A299009-101-xxx_NA_2995,39_TRUE_VAR5_ALK_Progesterone (2MEOX) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 2995.39 +PRECURSORMZ: 372.552451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H36N2O2 +INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N +INCHI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 99 +70.041319 425.0 "Theoretical m/z 70.041319, Mass diff 0.041 (590.28 ppm), SMILES O=C(C)CC, Annotation [C4H8O-2H]+, Rule of HR False" +76.030754 25.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 673.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 901.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 338.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES CC1CCCC1, Annotation [C6H12-3H]+, Rule of HR True" +84.056967 89.0 "Theoretical m/z 84.056967, Mass diff 0.057 (678.18 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-2H]+, Rule of HR False" +87.080442 362.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES O=C(C)CCC, Annotation [C5H10O+H]+, Rule of HR True" +90.010019 29.0 "Theoretical m/z 90.010019, Mass diff 0.01 (111.32 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-6H]+, Rule of HR False" +91.017844 1000.0 "Theoretical m/z 91.017844, Mass diff 0.018 (196.09 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-5H]+, Rule of HR True" +93.069877 504.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +96.093352 113.0 "Theoretical m/z 96.093352, Mass diff 0.093 (972.41 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-2H]+, Rule of HR False" +98.109002 54.0 "Theoretical m/z 98.109002, Mass diff 0.109 (1112.26 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14]+, Rule of HR False" +100.12465 809.0 "Theoretical m/z 100.12465, Mass diff 0.125 (1246.5 ppm), SMILES CCCC(C)CC, Annotation [C7H16]+, Rule of HR False" +103.054227 126.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +104.025667 159.0 "Theoretical m/z 104.025667, Mass diff 0.026 (246.8 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-6H]+, Rule of HR False" +105.033492 475.0 "Theoretical m/z 105.033492, Mass diff 0.033 (318.97 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-5H]+, Rule of HR True" +107.049142 229.0 "Theoretical m/z 107.049142, Mass diff 0.049 (459.27 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-3H]+, Rule of HR True" +110.072617 69.0 "Theoretical m/z 110.072617, Mass diff 0.073 (660.16 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False" +112.088265 69.0 "Theoretical m/z 112.088265, Mass diff 0.088 (788.08 ppm), SMILES O=CC1CCCC1(C), Annotation [C7H12O]+, Rule of HR False" +113.09609 90.0 "Theoretical m/z 113.09609, Mass diff 0.096 (850.36 ppm), SMILES O=CC1CCCC1(C), Annotation [C7H12O+H]+, Rule of HR True" +115.111738 170.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES O=C(C)CC(C)CC, Annotation [C7H14O+H]+, Rule of HR True" +117.069875 257.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +119.04914 256.0 "Theoretical m/z 119.04914, Mass diff 0.049 (412.94 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-5H]+, Rule of HR True" +120.056965 303.0 "Theoretical m/z 120.056965, Mass diff 0.057 (474.71 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-4H]+, Rule of HR False" +123.080438 68.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O-3H]+, Rule of HR True" +125.096088 530.0 "Theoretical m/z 125.096088, Mass diff 0.096 (768.7 ppm), SMILES O=C(C)C1CCCC1(C), Annotation [C8H14O-H]+, Rule of HR True" +128.119569 113.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES O=C(C)CC(C)(C)CC, Annotation [C8H16O]+, Rule of HR False" +129.127394 145.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES O=C(C)CC(C)(C)CC, Annotation [C8H16O+H]+, Rule of HR True" +131.08553 228.0 "Theoretical m/z 131.08553, Mass diff 0.086 (652.9 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" +133.10118 134.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +134.072621 156.0 "Theoretical m/z 134.072621, Mass diff 0.073 (541.95 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-7H]+, Rule of HR True" +136.088271 111.0 "Theoretical m/z 136.088271, Mass diff 0.088 (649.05 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True" +137.096088 317.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +140.119571 31.0 "Theoretical m/z 140.119571, Mass diff 0.12 (854.08 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-H]+, Rule of HR True" +141.127394 62.0 "Theoretical m/z 141.127394, Mass diff 0.127 (903.5 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O+H]+, Rule of HR True" +143.143049 128.0 "Theoretical m/z 143.143049, Mass diff 0.143 (1000.34 ppm), SMILES O=C(C)CC(C)(CC)CC, Annotation [C9H18O+H]+, Rule of HR True" +145.064788 134.0 "Theoretical m/z 145.064788, Mass diff 0.065 (446.81 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-5H]+, Rule of HR True" +150.103911 34.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES O=C(C)C(CC)CCCCC, Annotation [C10H19O-5H]+, Rule of HR True" +151.111749 220.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES O=C(C)C1CCCC1(C)(CC), Annotation [C10H18O-3H]+, Rule of HR True" +153.127399 387.0 "Theoretical m/z 153.127399, Mass diff 0.127 (832.67 ppm), SMILES O=C(C)C1CCCC1(C)(CC), Annotation [C10H18O-H]+, Rule of HR True" +156.150862 57.0 "Theoretical m/z 156.150862, Mass diff 0.151 (967.06 ppm), SMILES O=C(C)C(CC)CCCCC, Annotation [C10H19O+H]+, Rule of HR True" +157.076573 88.0 "Theoretical m/z 157.076573, Mass diff 0.076 (0 ppm), Formula C10H9N2" +160.088268 69.0 "Theoretical m/z 160.088268, Mass diff 0.088 (551.68 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-4H]+, Rule of HR False" +163.111744 20.0 "Theoretical m/z 163.111744, Mass diff 0.112 (685.54 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" +164.119567 23.0 "Theoretical m/z 164.119567, Mass diff 0.12 (729.07 ppm), SMILES O=C(C)C(CC)CCCCCC, Annotation [C11H21O-5H]+, Rule of HR True" +165.127394 53.0 "Theoretical m/z 165.127394, Mass diff 0.127 (772.08 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O+H]+, Rule of HR True" +166.135217 58.0 "Theoretical m/z 166.135217, Mass diff 0.135 (814.56 ppm), SMILES O=C(C)C(CC)CCCCCC, Annotation [C11H21O-3H]+, Rule of HR True" +169.158689 52.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=C(C)CC1(C)(CCCCC1(C)), Annotation [C11H20O+H]+, Rule of HR True" +171.116826 52.0 "Theoretical m/z 171.116826, Mass diff 0.117 (683.19 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" +172.088274 88.0 "Theoretical m/z 172.088274, Mass diff 0.088 (513.22 ppm), SMILES O=C2C=C1CCCC(CC)C1CC2, Annotation [C12H18O-6H]+, Rule of HR False" +174.103924 57.0 "Theoretical m/z 174.103924, Mass diff 0.104 (597.26 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-4H]+, Rule of HR False" +176.119572 24.0 "Theoretical m/z 176.119572, Mass diff 0.12 (679.39 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True" +178.135222 34.0 "Theoretical m/z 178.135222, Mass diff 0.135 (759.68 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-5H]+, Rule of HR True" +181.158689 30.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O+H]+, Rule of HR True" +183.174345 38.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES O=C(C)CC1(C)(CCCC(C)C1(C)), Annotation [C12H22O+H]+, Rule of HR True" +185.132481 33.0 "Theoretical m/z 185.132481, Mass diff 0.132 (716.12 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" +186.140306 41.0 "Theoretical m/z 186.140306, Mass diff 0.14 (754.34 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-6H]+, Rule of HR False" +188.119564 33.0 "Theoretical m/z 188.119564, Mass diff 0.12 (635.98 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-4H]+, Rule of HR False" +190.135213 23.0 "Theoretical m/z 190.135213, Mass diff 0.135 (711.65 ppm), SMILES O=C(C)C(CCCCCC)C(C)CC, Annotation [C13H25O-7H]+, Rule of HR True" +192.150863 15.0 "Theoretical m/z 192.150863, Mass diff 0.151 (785.74 ppm), SMILES O=C(C)C(CCCCCC)C(C)CC, Annotation [C13H25O-5H]+, Rule of HR True" +193.158689 17.0 "Theoretical m/z 193.158689, Mass diff 0.159 (822.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O+H]+, Rule of HR True" +195.174345 30.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O+H]+, Rule of HR True" +197.189985 29.0 "Theoretical m/z 197.189985, Mass diff 0.19 (964.39 ppm), SMILES O=C(C)CC1(C)(CCCC(CC)C1(C)), Annotation [C13H24O+H]+, Rule of HR True" +200.155947 16.0 "Theoretical m/z 200.155947, Mass diff 0.156 (779.73 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-6H]+, Rule of HR False" +204.15086 11.0 "Theoretical m/z 204.15086, Mass diff 0.151 (739.51 ppm), SMILES O=C(C)C1CCC2C(CC)CCCC12(C), Annotation [C14H24O-4H]+, Rule of HR False" +206.16651 19.0 "Theoretical m/z 206.16651, Mass diff 0.167 (808.3 ppm), SMILES O=C(C)C1CCC2C(CC)CCCC12(C), Annotation [C14H24O-2H]+, Rule of HR False" +209.189985 25.0 "Theoretical m/z 209.189985, Mass diff 0.19 (909.02 ppm), SMILES O=C(C)C1CCC2C(CC)CCCC12(C), Annotation [C14H24O+H]+, Rule of HR True" +211.075905 26.0 "Theoretical m/z 211.075905, Mass diff 0.075 (0 ppm), Formula C14H11O2" +212.155952 31.0 "Theoretical m/z 212.155952, Mass diff 0.156 (735.62 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C16H28-8H]+, Rule of HR False" +216.187252 10.0 "Theoretical m/z 216.187252, Mass diff 0.187 (866.91 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C16H28-4H]+, Rule of HR False" +220.218552 42.0 "Theoretical m/z 220.218552, Mass diff 0.219 (993.42 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C16H28]+, Rule of HR False" +223.242033 14.0 "Theoretical m/z 223.242033, Mass diff 0.242 (1085.35 ppm), SMILES CCC2C(C)CCC1C2(CCCC1(C)(CC)), Annotation [C16H30+H]+, Rule of HR True" +224.08373 20.0 "Theoretical m/z 224.08373, Mass diff 0.083 (0 ppm), Formula C15H12O2" +225.091555 25.0 "Theoretical m/z 225.091555, Mass diff 0.091 (0 ppm), Formula C15H13O2" +226.171602 40.0 "Theoretical m/z 226.171602, Mass diff 0.172 (759.3 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-6H]+, Rule of HR False" +230.202902 10.0 "Theoretical m/z 230.202902, Mass diff 0.203 (882.18 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-2H]+, Rule of HR False" +235.242033 12.0 "Theoretical m/z 235.242033, Mass diff 0.242 (1029.93 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30+H]+, Rule of HR True" +236.213471 14.0 "Theoretical m/z 236.213471, Mass diff 0.213 (904.54 ppm), SMILES O=C(C)CC2(C)(CCC1C(CCCC1(C)(C))C2), Annotation [C16H28O]+, Rule of HR False" +237.221296 15.0 "Theoretical m/z 237.221296, Mass diff 0.221 (933.74 ppm), SMILES O=C(C)CC2(C)(CCC1C(CCCC1(C)(C))C2), Annotation [C16H28O+H]+, Rule of HR True" +237.992903 23.0 "Theoretical m/z 237.992903, Mass diff -0.008 (0 ppm), Formula C16NO2" +240.187258 20.0 "Theoretical m/z 240.187258, Mass diff 0.187 (780.24 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC, Annotation [C18H30-6H]+, Rule of HR False" +242.202908 29.0 "Theoretical m/z 242.202908, Mass diff 0.203 (838.46 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC, Annotation [C18H30-4H]+, Rule of HR False" +251.236936 12.0 "Theoretical m/z 251.236936, Mass diff 0.237 (943.97 ppm), SMILES O=CCCC2(C)(CCCC1C(CC)C(C)CCC12), Annotation [C17H30O+H]+, Rule of HR True" +252.126263 23.0 "Theoretical m/z 252.126263, Mass diff 0.126 (0 ppm), Formula C16H16N2O" +253.134088 25.0 "Theoretical m/z 253.134088, Mass diff 0.134 (0 ppm), Formula C16H17N2O" +254.166521 33.0 "Theoretical m/z 254.166521, Mass diff 0.167 (655.59 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C18H28O-6H]+, Rule of HR False" +258.197821 18.0 "Theoretical m/z 258.197821, Mass diff 0.198 (766.75 ppm), SMILES O=C3C=C2CCC1C(CC)C(C)CCC1C2(C)CC3, Annotation [C18H28O-2H]+, Rule of HR False" +268.182177 30.0 "Theoretical m/z 268.182177, Mass diff 0.182 (679.76 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-6H]+, Rule of HR False" +272.213471 22.0 "Theoretical m/z 272.213471, Mass diff 0.213 (784.82 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O]+, Rule of HR False" +273.221296 125.0 "Theoretical m/z 273.221296, Mass diff 0.221 (810.61 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O+H]+, Rule of HR True" +284.213452 12.0 "Theoretical m/z 284.213452, Mass diff 0.213 (751.59 ppm), SMILES O=C(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H32O-4H]+, Rule of HR False" +286.229102 109.0 "Theoretical m/z 286.229102, Mass diff 0.229 (801.05 ppm), SMILES O=C(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H32O-2H]+, Rule of HR False" +292.239668 10.0 "Theoretical m/z 292.239668, Mass diff 0.24 (820.78 ppm), SMILES O=C1C=C(CCCCCCC(C(=O)C)C(C)C)C(C)CC1, Annotation [C19H31O2+H]+, Rule of HR True" +293.997989 11.0 "Theoretical m/z 293.997989, Mass diff -0.003 (0 ppm), Formula C22NO" +295.01839 19.0 "Theoretical m/z 295.01839, Mass diff 0.018 (0 ppm), Formula C23H3O" +309.160303 24.0 "Theoretical m/z 309.160303, Mass diff 0.16 (0 ppm), Formula C19H21N2O2" +341.035102 188.0 "Theoretical m/z 341.035102, Mass diff 0.035 (0 ppm), Formula C23H5N2O2" +357.160303 23.0 "Theoretical m/z 357.160303, Mass diff 0.16 (0 ppm), Formula C23H21N2O2" +372.277678 163.0 "Theoretical m/z 372.277678, Mass diff 0.277 (0 ppm), Formula C23H36N2O2" + +NAME: M001134_A300007-101-xxx_NA_3009,11_TRUE_VAR5_ALK_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) BP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3009.11 +PRECURSORMZ: 417.709451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H43NO2Si +INCHIKEY: RWBRUCCWZPSBFC-RXRZZTMXSA-N +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 +SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 34 +72.056967 15.0 "Theoretical m/z 72.056967, Mass diff 0.057 (791.21 ppm), SMILES OC(C)CC, Annotation [C4H10O-2H]+, Rule of HR False" +76.030754 23.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 75.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 104.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 47.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES CC1CCCC1, Annotation [C6H12-3H]+, Rule of HR True" +89.09609 11.0 "Theoretical m/z 89.09609, Mass diff 0.096 (1079.67 ppm), SMILES OC(C)CCC, Annotation [C5H12O+H]+, Rule of HR True" +91.017844 114.0 "Theoretical m/z 91.017844, Mass diff 0.018 (196.09 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-5H]+, Rule of HR True" +93.069877 68.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.085527 32.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +101.132475 11.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCCC(C)CC, Annotation [C7H16+H]+, Rule of HR True" +103.054227 20.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +105.033492 57.0 "Theoretical m/z 105.033492, Mass diff 0.033 (318.97 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-5H]+, Rule of HR True" +107.049142 28.0 "Theoretical m/z 107.049142, Mass diff 0.049 (459.27 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-3H]+, Rule of HR True" +115.111738 17.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OCC1CCCC1(C), Annotation [C7H14O+H]+, Rule of HR True" +117.069875 1000.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +120.056968 23.0 "Theoretical m/z 120.056968, Mass diff 0.057 (474.73 ppm), SMILES O=C(C=C)CCC(C)C, Annotation [C8H13O-5H]+, Rule of HR True" +123.08044 12.0 "Theoretical m/z 123.08044, Mass diff 0.08 (653.99 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" +125.09609 120.0 "Theoretical m/z 125.09609, Mass diff 0.096 (768.72 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O+H]+, Rule of HR True" +128.119569 12.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES OC(C)C1CCCC1(C), Annotation [C8H16O]+, Rule of HR False" +129.127394 20.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC(C)C1CCCC1(C), Annotation [C8H16O+H]+, Rule of HR True" +131.08553 30.0 "Theoretical m/z 131.08553, Mass diff 0.086 (652.9 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" +133.10118 21.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +136.088266 13.0 "Theoretical m/z 136.088266, Mass diff 0.088 (649.01 ppm), SMILES O=C(C=C)CCC(C)CC, Annotation [C9H15O-3H]+, Rule of HR True" +137.096088 75.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +143.143049 25.0 "Theoretical m/z 143.143049, Mass diff 0.143 (1000.34 ppm), SMILES OC(C)C1CCCC1(C)(C), Annotation [C9H18O+H]+, Rule of HR True" +145.064788 17.0 "Theoretical m/z 145.064788, Mass diff 0.065 (446.81 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-5H]+, Rule of HR True" +151.148121 36.0 "Theoretical m/z 151.148121, Mass diff 0.148 (980.93 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-H]+, Rule of HR True" +153.127389 104.0 "Theoretical m/z 153.127389, Mass diff 0.127 (832.61 ppm), SMILES OC(C)C1CCCC1(C)(CC), Annotation [C10H20O-3H]+, Rule of HR True" +157.158689 12.0 "Theoretical m/z 157.158689, Mass diff 0.159 (1010.76 ppm), SMILES OC(C)C1CCCC1(C)(CC), Annotation [C10H20O+H]+, Rule of HR True" +159.080443 11.0 "Theoretical m/z 159.080443, Mass diff 0.08 (505.93 ppm), SMILES O=C2C=C1CCCC(C)C1CC2, Annotation [C11H16O-5H]+, Rule of HR True" +286.229107 14.0 "Theoretical m/z 286.229107, Mass diff 0.229 (801.07 ppm), SMILES OC(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H34O-4H]+, Rule of HR False" +295.995651 10.0 "Theoretical m/z 295.995651, Mass diff -0.005 (0 ppm), Formula C21H2NSi" +301.216205 12.0 "Theoretical m/z 301.216205, Mass diff 0.216 (718.29 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(CO)CCC12))C3(C)CC4, Annotation [C20H30O2-H]+, Rule of HR True" +417.306306 18.0 "Theoretical m/z 417.306306, Mass diff 0.306 (0 ppm), Formula C25H43NO2Si" + +NAME: M001134_A300008-101-xxx_NA_3003,3_TRUE_VAR5_ALK_Pregn-4-ene-20alpha-ol-3-one (1MEOX) (1TMS) MP +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3003.3 +PRECURSORMZ: 417.709451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H43NO2Si +INCHIKEY: RWBRUCCWZPSBFC-RXRZZTMXSA-N +INCHI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 +SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 35 +72.056967 15.0 "Theoretical m/z 72.056967, Mass diff 0.057 (791.21 ppm), SMILES OC(C)CC, Annotation [C4H10O-2H]+, Rule of HR False" +76.030754 22.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 74.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 102.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 45.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES CC1CCCC1, Annotation [C6H12-3H]+, Rule of HR True" +89.09609 10.0 "Theoretical m/z 89.09609, Mass diff 0.096 (1079.67 ppm), SMILES OC(C)CCC, Annotation [C5H12O+H]+, Rule of HR True" +91.017844 113.0 "Theoretical m/z 91.017844, Mass diff 0.018 (196.09 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O-5H]+, Rule of HR True" +93.069877 69.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.085527 32.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" +101.132475 10.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCCC(C)CC, Annotation [C7H16+H]+, Rule of HR True" +103.054227 20.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" +105.033492 58.0 "Theoretical m/z 105.033492, Mass diff 0.033 (318.97 ppm), SMILES O=C1C=C(C)CCC1, Annotation [C7H10O-5H]+, Rule of HR True" +107.049142 28.0 "Theoretical m/z 107.049142, Mass diff 0.049 (459.27 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-3H]+, Rule of HR True" +115.111738 17.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OCC1CCCC1(C), Annotation [C7H14O+H]+, Rule of HR True" +117.069875 1000.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" +120.09335 24.0 "Theoretical m/z 120.09335, Mass diff 0.093 (777.92 ppm), SMILES C(C)CCC(CC)CC, Annotation [C9H19-7H]+, Rule of HR True" +123.08044 11.0 "Theoretical m/z 123.08044, Mass diff 0.08 (653.99 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" +125.09609 124.0 "Theoretical m/z 125.09609, Mass diff 0.096 (768.72 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O+H]+, Rule of HR True" +128.15595 12.0 "Theoretical m/z 128.15595, Mass diff 0.156 (1218.36 ppm), SMILES C(C)CCC(CC)CC, Annotation [C9H19+H]+, Rule of HR True" +129.127394 20.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC(C)C1CCCC1(C), Annotation [C8H16O+H]+, Rule of HR True" +131.08553 32.0 "Theoretical m/z 131.08553, Mass diff 0.086 (652.9 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" +133.10118 22.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +136.088261 13.0 "Theoretical m/z 136.088261, Mass diff 0.088 (648.98 ppm), SMILES OC(C)C(CC)CCCC, Annotation [C9H19O-7H]+, Rule of HR True" +137.096088 77.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +143.143049 26.0 "Theoretical m/z 143.143049, Mass diff 0.143 (1000.34 ppm), SMILES OC(C)C1CCCC1(C)(C), Annotation [C9H18O+H]+, Rule of HR True" +145.064788 18.0 "Theoretical m/z 145.064788, Mass diff 0.065 (446.81 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-5H]+, Rule of HR True" +151.148121 36.0 "Theoretical m/z 151.148121, Mass diff 0.148 (980.93 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-H]+, Rule of HR True" +153.127389 108.0 "Theoretical m/z 153.127389, Mass diff 0.127 (832.61 ppm), SMILES OC(C)C1CCCC1(C)(CC), Annotation [C10H20O-3H]+, Rule of HR True" +157.158689 14.0 "Theoretical m/z 157.158689, Mass diff 0.159 (1010.76 ppm), SMILES OC(C)C1CCCC1(C)(CC), Annotation [C10H20O+H]+, Rule of HR True" +159.080443 12.0 "Theoretical m/z 159.080443, Mass diff 0.08 (505.93 ppm), SMILES O=C2C=C1CCCC(C)C1CC2, Annotation [C11H16O-5H]+, Rule of HR True" +173.096099 10.0 "Theoretical m/z 173.096099, Mass diff 0.096 (555.49 ppm), SMILES O=C2C=C1CCCC(CC)C1CC2, Annotation [C12H18O-5H]+, Rule of HR True" +286.229107 14.0 "Theoretical m/z 286.229107, Mass diff 0.229 (801.07 ppm), SMILES OC(C)C1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C20H34O-4H]+, Rule of HR False" +295.995651 10.0 "Theoretical m/z 295.995651, Mass diff -0.005 (0 ppm), Formula C21H2NSi" +301.216205 12.0 "Theoretical m/z 301.216205, Mass diff 0.216 (718.29 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(CO)CCC12))C3(C)CC4, Annotation [C20H30O2-H]+, Rule of HR True" +417.306306 19.0 "Theoretical m/z 417.306306, Mass diff 0.306 (0 ppm), Formula C25H43NO2Si" + +NAME: M001143_A306004-101-xxx_NA_3066,1_TRUE_VAR5_ALK_Ergocalciferol (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3066.1 +PRECURSORMZ: 468.841451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C31H52OSi +INCHIKEY: MECHNRXZTMCUDQ-RKHKHRCZSA-N +INCHI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 +SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 83 +70.077704 231.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +76.030748 105.0 "Theoretical m/z 76.030748, Mass diff 0.031 (404.58 ppm), SMILES C=CC(=C)CC, Annotation [C6H10-6H]+, Rule of HR False" +77.038573 340.0 "Theoretical m/z 77.038573, Mass diff 0.039 (500.95 ppm), SMILES C=CC(=C)CC, Annotation [C6H10-5H]+, Rule of HR True" +79.054223 593.0 "Theoretical m/z 79.054223, Mass diff 0.054 (686.37 ppm), SMILES C=CC(=C)CC, Annotation [C6H10-3H]+, Rule of HR True" +81.069879 1000.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=CCC(C)C, Annotation [C6H12-3H]+, Rule of HR True" +83.049142 515.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES OCCCC=C, Annotation [C5H10O-3H]+, Rule of HR True" +86.072617 15.0 "Theoretical m/z 86.072617, Mass diff 0.073 (844.39 ppm), SMILES OCCCC=C, Annotation [C5H10O]+, Rule of HR False" +87.080442 28.0 "Theoretical m/z 87.080442, Mass diff 0.08 (924.62 ppm), SMILES OCCCC=C, Annotation [C5H10O+H]+, Rule of HR True" +89.09609 52.0 "Theoretical m/z 89.09609, Mass diff 0.096 (1079.67 ppm), SMILES OC(C)CCC, Annotation [C5H12O+H]+, Rule of HR True" +91.054229 663.0 "Theoretical m/z 91.054229, Mass diff 0.054 (595.92 ppm), SMILES C=C(C(=C)CC)C, Annotation [C7H12-5H]+, Rule of HR True" +93.069879 408.0 "Theoretical m/z 93.069879, Mass diff 0.07 (751.39 ppm), SMILES C=C(C(=C)CC)C, Annotation [C7H12-3H]+, Rule of HR True" +95.085529 368.0 "Theoretical m/z 95.085529, Mass diff 0.086 (900.3 ppm), SMILES C=C(C(=C)CC)C, Annotation [C7H12-H]+, Rule of HR True" +97.101177 138.0 "Theoretical m/z 97.101177, Mass diff 0.101 (1043.06 ppm), SMILES C=CC(C)C(C)C, Annotation [C7H14-H]+, Rule of HR True" +101.09609 47.0 "Theoretical m/z 101.09609, Mass diff 0.096 (951.39 ppm), SMILES OC(C)CCC=C, Annotation [C6H12O+H]+, Rule of HR True" +103.054229 84.0 "Theoretical m/z 103.054229, Mass diff 0.054 (526.49 ppm), SMILES C=C(C=CC=CC)C, Annotation [C8H12-5H]+, Rule of HR True" +105.069879 422.0 "Theoretical m/z 105.069879, Mass diff 0.07 (665.51 ppm), SMILES C=C1C(=C)CCCC1, Annotation [C8H12-3H]+, Rule of HR True" +107.04914 270.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES OCCCC(=C)C=C, Annotation [C7H12O-5H]+, Rule of HR True" +109.06479 247.0 "Theoretical m/z 109.06479, Mass diff 0.065 (594.4 ppm), SMILES OCCCC(=C)C=C, Annotation [C7H12O-3H]+, Rule of HR True" +113.09609 18.0 "Theoretical m/z 113.09609, Mass diff 0.096 (850.36 ppm), SMILES OC1CCC(=C)CC1, Annotation [C7H12O+H]+, Rule of HR True" +115.054227 358.0 "Theoretical m/z 115.054227, Mass diff 0.054 (471.54 ppm), SMILES C=C(C=CC=CCC)C, Annotation [C9H14-7H]+, Rule of HR True" +117.069877 276.0 "Theoretical m/z 117.069877, Mass diff 0.07 (597.24 ppm), SMILES C=C(C=CC=CCC)C, Annotation [C9H14-5H]+, Rule of HR True" +119.085527 714.0 "Theoretical m/z 119.085527, Mass diff 0.086 (718.71 ppm), SMILES C=C1C(=CC)CCCC1, Annotation [C9H14-3H]+, Rule of HR True" +122.072615 16.0 "Theoretical m/z 122.072615, Mass diff 0.073 (595.21 ppm), SMILES OC1CC(=C)C(=C)CC1, Annotation [C8H12O-2H]+, Rule of HR False" +123.08044 86.0 "Theoretical m/z 123.08044, Mass diff 0.08 (653.99 ppm), SMILES OC1CC(=C)C(=C)CC1, Annotation [C8H12O-H]+, Rule of HR True" +125.09609 116.0 "Theoretical m/z 125.09609, Mass diff 0.096 (768.72 ppm), SMILES OC1CC(=C)C(=C)CC1, Annotation [C8H12O+H]+, Rule of HR True" +127.14813 105.0 "Theoretical m/z 127.14813, Mass diff 0.148 (1166.38 ppm), SMILES C(=CC(C)C(C)C)CC, Annotation [C9H18+H]+, Rule of HR True" +128.062044 451.0 "Theoretical m/z 128.062044, Mass diff 0.062 (484.72 ppm), SMILES C=CC=C1C(=C)CCCC1, Annotation [C10H14-6H]+, Rule of HR False" +129.069869 726.0 "Theoretical m/z 129.069869, Mass diff 0.07 (541.62 ppm), SMILES C=CC=C1C(=C)CCCC1, Annotation [C10H14-5H]+, Rule of HR True" +131.085519 474.0 "Theoretical m/z 131.085519, Mass diff 0.086 (652.82 ppm), SMILES C=CC=C1C(=C)CCCC1, Annotation [C10H14-3H]+, Rule of HR True" +133.10118 150.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES C=CC(C)C1CCCC1(C), Annotation [C10H18-5H]+, Rule of HR True" +135.11683 75.0 "Theoretical m/z 135.11683, Mass diff 0.117 (865.41 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-3H]+, Rule of HR True" +137.096088 54.0 "Theoretical m/z 137.096088, Mass diff 0.096 (701.37 ppm), SMILES OC1CC(=CC)C(=C)CC1, Annotation [C9H14O-H]+, Rule of HR True" +139.111738 21.0 "Theoretical m/z 139.111738, Mass diff 0.112 (803.87 ppm), SMILES OC1CC(=CC)C(=C)CC1, Annotation [C9H14O+H]+, Rule of HR True" +141.163771 397.0 "Theoretical m/z 141.163771, Mass diff 0.164 (1161.49 ppm), SMILES C(=CC(C)C(C)C)C(C)C, Annotation [C10H20+H]+, Rule of HR True" +143.085525 830.0 "Theoretical m/z 143.085525, Mass diff 0.086 (598.07 ppm), SMILES C=C1C(=CC=CC)CCCC1, Annotation [C11H16-5H]+, Rule of HR True" +145.101175 534.0 "Theoretical m/z 145.101175, Mass diff 0.101 (697.76 ppm), SMILES C=C1C(=CC=CC)CCCC1, Annotation [C11H16-3H]+, Rule of HR True" +150.103913 10.0 "Theoretical m/z 150.103913, Mass diff 0.104 (692.75 ppm), SMILES OC1CC(=CC=C)C(=C)CC1, Annotation [C10H14O]+, Rule of HR False" +151.111738 25.0 "Theoretical m/z 151.111738, Mass diff 0.112 (739.99 ppm), SMILES OC1CC(=CC=C)C(=C)CC1, Annotation [C10H14O+H]+, Rule of HR True" +152.155951 67.0 "Theoretical m/z 152.155951, Mass diff 0.156 (1025.99 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22-2H]+, Rule of HR False" +153.163776 122.0 "Theoretical m/z 153.163776, Mass diff 0.164 (1070.43 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22-H]+, Rule of HR True" +155.179426 329.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22+H]+, Rule of HR True" +157.10118 698.0 "Theoretical m/z 157.10118, Mass diff 0.101 (644.46 ppm), SMILES C=C1C(=CC=CCC)CCCC1, Annotation [C12H18-5H]+, Rule of HR True" +159.11683 372.0 "Theoretical m/z 159.11683, Mass diff 0.117 (734.78 ppm), SMILES C=C1C(=CC=CCC)CCCC1, Annotation [C12H18-3H]+, Rule of HR True" +163.111744 27.0 "Theoretical m/z 163.111744, Mass diff 0.112 (685.54 ppm), SMILES OC1CC(=CC=CC)C(=C)CC1, Annotation [C11H16O-H]+, Rule of HR True" +165.127394 112.0 "Theoretical m/z 165.127394, Mass diff 0.127 (772.08 ppm), SMILES OC1CC(=CC=CC)C(=C)CC1, Annotation [C11H16O+H]+, Rule of HR True" +167.179432 111.0 "Theoretical m/z 167.179432, Mass diff 0.179 (1074.44 ppm), SMILES C(=CC(C)C(C)C)C(C)CCC, Annotation [C12H24-H]+, Rule of HR True" +169.195082 352.0 "Theoretical m/z 169.195082, Mass diff 0.195 (1154.33 ppm), SMILES C(=CC(C)C(C)C)C(C)CCC, Annotation [C12H24+H]+, Rule of HR True" +171.11682 262.0 "Theoretical m/z 171.11682, Mass diff 0.117 (683.16 ppm), SMILES C=CC=C1CCCC2(C)(CCCC12), Annotation [C13H20-5H]+, Rule of HR True" +173.13247 85.0 "Theoretical m/z 173.13247, Mass diff 0.132 (765.73 ppm), SMILES C=CC=C1CCCC2(C)(CCCC12), Annotation [C13H20-3H]+, Rule of HR True" +177.127399 10.0 "Theoretical m/z 177.127399, Mass diff 0.127 (719.77 ppm), SMILES OC1CC(=CC=CCC)C(=C)CC1, Annotation [C12H18O-H]+, Rule of HR True" +178.135224 32.0 "Theoretical m/z 178.135224, Mass diff 0.135 (759.69 ppm), SMILES OC1CC(=CC=CCC)C(=C)CC1, Annotation [C12H18O]+, Rule of HR False" +179.143049 51.0 "Theoretical m/z 179.143049, Mass diff 0.143 (799.16 ppm), SMILES OC1CC(=CC=CCC)C(=C)CC1, Annotation [C12H18O+H]+, Rule of HR True" +181.195082 123.0 "Theoretical m/z 181.195082, Mass diff 0.195 (1077.8 ppm), SMILES C=CC(C)C1CCCC1(C)(CCC), Annotation [C13H24+H]+, Rule of HR True" +183.116826 267.0 "Theoretical m/z 183.116826, Mass diff 0.117 (638.39 ppm), SMILES C=C(C=CC=C1CCCC(C)C1C)C, Annotation [C14H22-7H]+, Rule of HR True" +185.132476 208.0 "Theoretical m/z 185.132476, Mass diff 0.132 (716.09 ppm), SMILES C=C(C=CC=C1CCCC(C)C1C)C, Annotation [C14H22-5H]+, Rule of HR True" +191.143039 12.0 "Theoretical m/z 191.143039, Mass diff 0.143 (748.9 ppm), SMILES OC1CC(=CC=CCCC)C(=C)CC1, Annotation [C13H20O-H]+, Rule of HR True" +193.158689 32.0 "Theoretical m/z 193.158689, Mass diff 0.159 (822.22 ppm), SMILES OC1CC(=CC=CCCC)C(=C)CC1, Annotation [C13H20O+H]+, Rule of HR True" +194.202897 37.0 "Theoretical m/z 194.202897, Mass diff 0.203 (1045.86 ppm), SMILES C(=CC(C)C(C)C)CC1CCCC1(C), Annotation [C14H26]+, Rule of HR False" +195.210722 113.0 "Theoretical m/z 195.210722, Mass diff 0.211 (1080.63 ppm), SMILES C(=CC(C)C(C)C)CC1CCCC1(C), Annotation [C14H26+H]+, Rule of HR True" +197.132476 263.0 "Theoretical m/z 197.132476, Mass diff 0.132 (672.47 ppm), SMILES C=CC=CC=C1CCCC2(C)(CCCC12), Annotation [C15H22-5H]+, Rule of HR True" +199.148126 144.0 "Theoretical m/z 199.148126, Mass diff 0.148 (744.35 ppm), SMILES C=CC=CC=C1CCCC2(C)(CCCC12), Annotation [C15H22-3H]+, Rule of HR True" +205.195077 13.0 "Theoretical m/z 205.195077, Mass diff 0.195 (951.6 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28-3H]+, Rule of HR True" +207.210727 18.0 "Theoretical m/z 207.210727, Mass diff 0.211 (1018.01 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28-H]+, Rule of HR True" +209.226377 90.0 "Theoretical m/z 209.226377, Mass diff 0.226 (1083.15 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28+H]+, Rule of HR True" +211.148131 336.0 "Theoretical m/z 211.148131, Mass diff 0.148 (702.04 ppm), SMILES C=C(C=CC=C1CCCC2(C)(CCCC12))C, Annotation [C16H24-5H]+, Rule of HR True" +221.226383 12.0 "Theoretical m/z 221.226383, Mass diff 0.226 (1024.36 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30-H]+, Rule of HR True" +223.242033 55.0 "Theoretical m/z 223.242033, Mass diff 0.242 (1085.35 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30+H]+, Rule of HR True" +225.163772 73.0 "Theoretical m/z 225.163772, Mass diff 0.164 (727.87 ppm), SMILES C=CC=CC=C1CCCC2(C)(C1CCC2(CC)), Annotation [C17H26-5H]+, Rule of HR True" +235.242023 13.0 "Theoretical m/z 235.242023, Mass diff 0.242 (1029.89 ppm), SMILES C(=CC(C)C1CCCC1(C)(CC))C(C)C(C)C, Annotation [C17H32-H]+, Rule of HR True" +237.257673 86.0 "Theoretical m/z 237.257673, Mass diff 0.258 (1087.23 ppm), SMILES C(=CC(C)C1CCCC1(C)(CC))C(C)C(C)C, Annotation [C17H32+H]+, Rule of HR True" +239.179427 90.0 "Theoretical m/z 239.179427, Mass diff 0.179 (750.74 ppm), SMILES C=C(C=CC=C1CCCC2(C)(C1CCC2(CC)))C, Annotation [C18H28-5H]+, Rule of HR True" +251.273329 102.0 "Theoretical m/z 251.273329, Mass diff 0.273 (1088.96 ppm), SMILES C(=CC(C)C1CCCC1(C)(CCC))C(C)C(C)C, Annotation [C18H34+H]+, Rule of HR True" +253.195062 193.0 "Theoretical m/z 253.195062, Mass diff 0.195 (771 ppm), SMILES C=CC=CC=C1CCCC2(C)(C1CCC2(C(C=C)C)), Annotation [C19H28-3H]+, Rule of HR True" +265.195067 24.0 "Theoretical m/z 265.195067, Mass diff 0.195 (736.1 ppm), SMILES C=CC(C)C2CCC1C(=CC=CC(=C)C)CCCC12(C), Annotation [C20H30-5H]+, Rule of HR True" +267.210718 15.0 "Theoretical m/z 267.210718, Mass diff 0.211 (789.2 ppm), SMILES C=CC(C)C2CCC1C(=CC=CC(=C)C)CCCC12(C), Annotation [C20H30-3H]+, Rule of HR True" +279.210723 16.0 "Theoretical m/z 279.210723, Mass diff 0.211 (755.28 ppm), SMILES C=CC=CC=C1CCCC2(C)(C1CCC2(C(C=CCC)C)), Annotation [C21H32-5H]+, Rule of HR True" +293.226378 16.0 "Theoretical m/z 293.226378, Mass diff 0.226 (772.62 ppm), SMILES C=C(C=CC=C1CCCC2(C)(C1CCC2(C(C=CCC)C)))C, Annotation [C22H34-5H]+, Rule of HR True" +336.28114 19.0 "Theoretical m/z 336.28114, Mass diff 0.281 (836.72 ppm), SMILES C=C(C=CC=C1CCCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C, Annotation [C25H40-4H]+, Rule of HR False" +337.288965 432.0 "Theoretical m/z 337.288965, Mass diff 0.289 (857.46 ppm), SMILES C=C(C=CC=C1CCCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C, Annotation [C25H40-3H]+, Rule of HR True" +340.31244 10.0 "Theoretical m/z 340.31244, Mass diff 0.312 (918.94 ppm), SMILES C=C(C=CC=C1CCCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C, Annotation [C25H40]+, Rule of HR False" +363.30462 435.0 "Theoretical m/z 363.30462, Mass diff 0.305 (839.17 ppm), SMILES C=C3C(=CC=C1CCCC2(C)(C1CCC2(CC=CC(C)C(C)C)))CCCC3, Annotation [C27H42-3H]+, Rule of HR True" +377.00274 16.0 "Theoretical m/z 377.00274, Mass diff 0.002 (0 ppm), Formula C30HO" +468.378743 81.0 "Theoretical m/z 468.378743, Mass diff 0.378 (0 ppm), Formula C31H52OSi" + +NAME: M000626_A316001-101-xxx_NA_3160,75_PRED_VAR5_ALK_Tocopherol, alpha- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3160.75 +PRECURSORMZ: 502.899451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C32H58O2Si +INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N +INCHI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 +SMILES: CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 39 +71.085529 170.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +81.069877 62.0 "Theoretical m/z 81.069877, Mass diff 0.07 (862.68 ppm), SMILES CCC(C)CC, Annotation [C6H14-5H]+, Rule of HR True" +83.085527 40.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCC(C)C, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 29.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" +91.01839 66.0 "Theoretical m/z 91.01839, Mass diff 0.018 (0 ppm), Formula C6H3O" +95.085525 55.0 "Theoretical m/z 95.085525, Mass diff 0.086 (900.26 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +97.101175 27.0 "Theoretical m/z 97.101175, Mass diff 0.101 (1043.04 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True" +105.069873 33.0 "Theoretical m/z 105.069873, Mass diff 0.07 (665.46 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +111.11683 21.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCC(C)CCC, Annotation [C8H18-3H]+, Rule of HR True" +119.049142 48.0 "Theoretical m/z 119.049142, Mass diff 0.049 (412.96 ppm), SMILES OC=1C=C(C=CC=1C)C, Annotation [C8H10O-3H]+, Rule of HR True" +131.049148 39.0 "Theoretical m/z 131.049148, Mass diff 0.049 (375.17 ppm), SMILES OC=1C=C(C=C(C=1C)C)C, Annotation [C9H12O-5H]+, Rule of HR True" +158.072618 14.0 "Theoretical m/z 158.072618, Mass diff 0.073 (459.61 ppm), SMILES OC=1C(=C(C=C(C=1CC)C)C)C, Annotation [C11H16O-6H]+, Rule of HR False" +159.080443 27.0 "Theoretical m/z 159.080443, Mass diff 0.08 (505.93 ppm), SMILES OC=1C(=C(C=C(C=1CC)C)C)C, Annotation [C11H16O-5H]+, Rule of HR True" +163.075357 31.0 "Theoretical m/z 163.075357, Mass diff 0.075 (462.31 ppm), SMILES OC=1C(=C(C(O)=C(C=1C)C)C)C, Annotation [C10H14O2-3H]+, Rule of HR True" +165.091007 27.0 "Theoretical m/z 165.091007, Mass diff 0.091 (551.56 ppm), SMILES OC=1C(=C(C(O)=C(C=1C)C)C)C, Annotation [C10H14O2-H]+, Rule of HR True" +175.075362 14.0 "Theoretical m/z 175.075362, Mass diff 0.075 (430.64 ppm), SMILES OC1=C(C=C(OCC)C(=C1C)C)C, Annotation [C11H16O2-5H]+, Rule of HR True" +177.091012 23.0 "Theoretical m/z 177.091012, Mass diff 0.091 (514.19 ppm), SMILES OC1=C(C=C(OCC)C(=C1C)C)C, Annotation [C11H16O2-3H]+, Rule of HR True" +187.111749 14.0 "Theoretical m/z 187.111749, Mass diff 0.112 (597.59 ppm), SMILES O2C=1C(=C(C=C(C=1CCC2C)C)C)C, Annotation [C13H18O-3H]+, Rule of HR True" +193.122312 56.0 "Theoretical m/z 193.122312, Mass diff 0.122 (633.74 ppm), SMILES OC=2C=C(C=1OC(C)CCC=1C=2C)C, Annotation [C12H16O2+H]+, Rule of HR True" +207.137953 55.0 "Theoretical m/z 207.137953, Mass diff 0.138 (666.44 ppm), SMILES OC=2C(=C(C=1OC(C)CCC=1C=2C)C)C, Annotation [C13H18O2+H]+, Rule of HR True" +208.145783 90.0 "Theoretical m/z 208.145783, Mass diff 0.146 (700.88 ppm), SMILES OC1=C(C=C(OC(C)(C)C)C(=C1C)C)C, Annotation [C13H20O2]+, Rule of HR False" +219.137958 17.0 "Theoretical m/z 219.137958, Mass diff 0.138 (629.95 ppm), SMILES OC=2C(=C(C=1OC(C)(C)CCC=1C=2C)C)C, Annotation [C14H20O2-H]+, Rule of HR True" +220.145783 28.0 "Theoretical m/z 220.145783, Mass diff 0.146 (662.65 ppm), SMILES OC=2C(=C(C=1OC(C)(C)CCC=1C=2C)C)C, Annotation [C14H20O2]+, Rule of HR False" +221.153608 90.0 "Theoretical m/z 221.153608, Mass diff 0.154 (695.06 ppm), SMILES OC=2C(=C(C=1OC(C)(C)CCC=1C=2C)C)C, Annotation [C14H20O2+H]+, Rule of HR True" +223.169264 71.0 "Theoretical m/z 223.169264, Mass diff 0.169 (759.03 ppm), SMILES OC1=C(C=C(OC(C)(C)CC)C(=C1C)C)C, Annotation [C14H22O2+H]+, Rule of HR True" +233.153614 16.0 "Theoretical m/z 233.153614, Mass diff 0.154 (659.29 ppm), SMILES OC=2C(=C(C=1OC(C)(CC)CCC=1C=2C)C)C, Annotation [C15H22O2-H]+, Rule of HR True" +235.169264 28.0 "Theoretical m/z 235.169264, Mass diff 0.169 (720.27 ppm), SMILES OC=2C(=C(C=1OC(C)(CC)CCC=1C=2C)C)C, Annotation [C15H22O2+H]+, Rule of HR True" +236.177079 563.0 "Theoretical m/z 236.177079, Mass diff 0.177 (750.33 ppm), SMILES OC1=C(C=C(OC(C)(C)CCC)C(=C1C)C)C, Annotation [C15H24O2]+, Rule of HR False" +237.184904 1000.0 "Theoretical m/z 237.184904, Mass diff 0.185 (780.19 ppm), SMILES OC1=C(C=C(OC(C)(C)CCC)C(=C1C)C)C, Annotation [C15H24O2+H]+, Rule of HR True" +247.169254 20.0 "Theoretical m/z 247.169254, Mass diff 0.169 (685.24 ppm), SMILES OC=2C(=C(C=1OC(C)(CCC=1C=2C)CCC)C)C, Annotation [C16H24O2-H]+, Rule of HR True" +249.184904 26.0 "Theoretical m/z 249.184904, Mass diff 0.185 (742.59 ppm), SMILES OC=2C(=C(C=1OC(C)(CCC=1C=2C)CCC)C)C, Annotation [C16H24O2+H]+, Rule of HR True" +261.184894 25.0 "Theoretical m/z 261.184894, Mass diff 0.185 (708.41 ppm), SMILES OC=2C=C(C=1OC(C)(CCC=1C=2C)CCCCC)C, Annotation [C17H26O2-H]+, Rule of HR True" +264.28114 20.0 "Theoretical m/z 264.28114, Mass diff 0.281 (1064.92 ppm), SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)C, Annotation [C19H40-4H]+, Rule of HR False" +275.20055 26.0 "Theoretical m/z 275.20055, Mass diff 0.201 (729.27 ppm), SMILES OC=2C(=C(C=1OC(C)(CCC=1C=2C)CCCCC)C)C, Annotation [C18H28O2-H]+, Rule of HR True" +277.2162 85.0 "Theoretical m/z 277.2162, Mass diff 0.216 (780.5 ppm), SMILES OC=2C(=C(C=1OC(C)(CCC=1C=2C)CCCCC)C)C, Annotation [C18H28O2+H]+, Rule of HR True" +360.302277 14.0 "Theoretical m/z 360.302277, Mass diff 0.302 (839.66 ppm), SMILES OC=2C(=C(C=1OC(C)(CCC=1C=2C)CCCC(C)CCCC(C)C)C)C, Annotation [C24H40O2]+, Rule of HR False" +487.303232 26.0 "Theoretical m/z 487.303232, Mass diff 0.303 (0 ppm), Formula C32H43O2Si" +501.412783 45.0 "Theoretical m/z 501.412783, Mass diff 0.412 (0 ppm), Formula C32H57O2Si" +502.420608 771.0 "Theoretical m/z 502.420608, Mass diff 0.42 (0 ppm), Formula C32H58O2Si" + +NAME: M001149_A316010-101-xxx_NA_3200_TRUE_VAR5_ALK_Cholestane, 3beta-hydroxy-, 5alpha- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3200 +PRECURSORMZ: 460.862451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C30H56OSi +INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N +INCHI: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 +SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 66 +70.077704 143.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +71.085529 351.0 "Theoretical m/z 71.085529, Mass diff 0.086 (1204.63 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" +76.030754 279.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C1CCCCC1, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 395.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C1CCCCC1, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 766.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069877 1000.0 "Theoretical m/z 81.069877, Mass diff 0.07 (862.68 ppm), SMILES CCCC(C)C, Annotation [C6H14-5H]+, Rule of HR True" +83.085527 338.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CCCC(C)C, Annotation [C6H14-3H]+, Rule of HR True" +86.109002 10.0 "Theoretical m/z 86.109002, Mass diff 0.109 (1267.46 ppm), SMILES CCCC(C)C, Annotation [C6H14]+, Rule of HR False" +87.116827 19.0 "Theoretical m/z 87.116827, Mass diff 0.117 (1342.84 ppm), SMILES CCCC(C)C, Annotation [C6H14+H]+, Rule of HR True" +89.09609 104.0 "Theoretical m/z 89.09609, Mass diff 0.096 (1079.67 ppm), SMILES OCCCCC, Annotation [C5H12O+H]+, Rule of HR True" +91.054227 649.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES CC1CCCCC1, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 637.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.04914 720.0 "Theoretical m/z 95.04914, Mass diff 0.049 (517.26 ppm), SMILES OC1CCCCC1, Annotation [C6H12O-5H]+, Rule of HR True" +98.109 21.0 "Theoretical m/z 98.109, Mass diff 0.109 (1112.24 ppm), SMILES CCCCC(C)C, Annotation [C7H16-2H]+, Rule of HR False" +99.116825 37.0 "Theoretical m/z 99.116825, Mass diff 0.117 (1180.05 ppm), SMILES CCCCC(C)C, Annotation [C7H16-H]+, Rule of HR True" +101.132475 81.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCCCC(C)C, Annotation [C7H16+H]+, Rule of HR True" +103.111738 60.0 "Theoretical m/z 103.111738, Mass diff 0.112 (1084.84 ppm), SMILES OCCCC(C)C, Annotation [C6H14O+H]+, Rule of HR True" +105.069875 489.0 "Theoretical m/z 105.069875, Mass diff 0.07 (665.47 ppm), SMILES CC1(C)(CCCCC1), Annotation [C8H16-7H]+, Rule of HR True" +107.085525 654.0 "Theoretical m/z 107.085525, Mass diff 0.086 (799.3 ppm), SMILES CCC1CCCC1(C), Annotation [C8H16-5H]+, Rule of HR True" +109.064788 320.0 "Theoretical m/z 109.064788, Mass diff 0.065 (594.38 ppm), SMILES OC1CCCC(C)C1, Annotation [C7H14O-5H]+, Rule of HR True" +111.080438 143.0 "Theoretical m/z 111.080438, Mass diff 0.08 (724.67 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-3H]+, Rule of HR True" +115.14813 77.0 "Theoretical m/z 115.14813, Mass diff 0.148 (1288.09 ppm), SMILES CCCCCC(C)C, Annotation [C8H18+H]+, Rule of HR True" +117.127394 120.0 "Theoretical m/z 117.127394, Mass diff 0.127 (1088.83 ppm), SMILES OCCC(C)C(C)C, Annotation [C7H16O+H]+, Rule of HR True" +119.08553 272.0 "Theoretical m/z 119.08553, Mass diff 0.086 (718.74 ppm), SMILES CC1CCCCC1(C)(C), Annotation [C9H18-7H]+, Rule of HR True" +121.10118 321.0 "Theoretical m/z 121.10118, Mass diff 0.101 (836.2 ppm), SMILES CCC1CCCC1(C)(C), Annotation [C9H18-5H]+, Rule of HR True" +123.080443 136.0 "Theoretical m/z 123.080443, Mass diff 0.08 (654.01 ppm), SMILES OC1CCCC(CC)C1, Annotation [C8H16O-5H]+, Rule of HR True" +125.096094 41.0 "Theoretical m/z 125.096094, Mass diff 0.096 (768.75 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-3H]+, Rule of HR True" +127.111744 42.0 "Theoretical m/z 127.111744, Mass diff 0.112 (879.87 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-H]+, Rule of HR True" +129.127394 153.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O+H]+, Rule of HR True" +131.143049 202.0 "Theoretical m/z 131.143049, Mass diff 0.143 (1091.98 ppm), SMILES OCCC(CC)C(C)C, Annotation [C8H18O+H]+, Rule of HR True" +133.10118 220.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 213.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES CCC1CCCC1(C)(CC), Annotation [C10H20-5H]+, Rule of HR True" +141.127399 21.0 "Theoretical m/z 141.127399, Mass diff 0.127 (903.54 ppm), SMILES OC1CCC(C)C(CC)C1, Annotation [C9H18O-H]+, Rule of HR True" +145.10117 203.0 "Theoretical m/z 145.10117, Mass diff 0.101 (697.73 ppm), SMILES CC1CCCC2CCCCC12, Annotation [C11H20-7H]+, Rule of HR True" +150.103917 18.0 "Theoretical m/z 150.103917, Mass diff 0.104 (692.78 ppm), SMILES OC(CC)CCC(C)CCC, Annotation [C10H21O-7H]+, Rule of HR True" +151.111749 22.0 "Theoretical m/z 151.111749, Mass diff 0.112 (740.06 ppm), SMILES OC1CCC2CCCCC2(C1), Annotation [C10H18O-3H]+, Rule of HR True" +152.119567 22.0 "Theoretical m/z 152.119567, Mass diff 0.12 (786.62 ppm), SMILES OC(CC)CCC(C)CCC, Annotation [C10H21O-5H]+, Rule of HR True" +155.179432 75.0 "Theoretical m/z 155.179432, Mass diff 0.179 (1157.62 ppm), SMILES CCCC(C)CCCC(C)C, Annotation [C11H24-H]+, Rule of HR True" +158.166517 11.0 "Theoretical m/z 158.166517, Mass diff 0.167 (1053.91 ppm), SMILES OC(CC)CCC(C)CCC, Annotation [C10H21O+H]+, Rule of HR True" +159.116826 116.0 "Theoretical m/z 159.116826, Mass diff 0.117 (734.75 ppm), SMILES CC1CCC2C(C)CCCC2(C1), Annotation [C12H22-7H]+, Rule of HR True" +161.132476 134.0 "Theoretical m/z 161.132476, Mass diff 0.132 (822.83 ppm), SMILES CCC1CCC2CCCCC12(C), Annotation [C12H22-5H]+, Rule of HR True" +165.127389 18.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES OC1CCC2(C)(CCCCC2(C1)), Annotation [C11H20O-3H]+, Rule of HR True" +169.158689 15.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES OC1CCC2(C)(CCCCC2(C1)), Annotation [C11H20O+H]+, Rule of HR True" +171.174345 11.0 "Theoretical m/z 171.174345, Mass diff 0.174 (1019.56 ppm), SMILES OCCC1CCCC(C)C1(C)(C), Annotation [C11H22O+H]+, Rule of HR True" +173.132481 70.0 "Theoretical m/z 173.132481, Mass diff 0.132 (765.79 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2, Annotation [C13H24-7H]+, Rule of HR True" +175.148131 50.0 "Theoretical m/z 175.148131, Mass diff 0.148 (846.47 ppm), SMILES CCC1CCC2C(C)CCCC12(C), Annotation [C13H24-5H]+, Rule of HR True" +177.127395 15.0 "Theoretical m/z 177.127395, Mass diff 0.127 (719.74 ppm), SMILES OC1CCC2C(CC)CCCC2(C1), Annotation [C12H22O-5H]+, Rule of HR True" +179.143045 10.0 "Theoretical m/z 179.143045, Mass diff 0.143 (799.13 ppm), SMILES OC1CCC2(C)(C(C)CCCC2(C1)), Annotation [C12H22O-3H]+, Rule of HR True" +181.158695 21.0 "Theoretical m/z 181.158695, Mass diff 0.159 (876.77 ppm), SMILES OC1CCC2(C)(C(C)CCCC2(C1)), Annotation [C12H22O-H]+, Rule of HR True" +183.174345 18.0 "Theoretical m/z 183.174345, Mass diff 0.174 (952.7 ppm), SMILES OC1CCC2(C)(C(C)CCCC2(C1)), Annotation [C12H22O+H]+, Rule of HR True" +187.148122 46.0 "Theoretical m/z 187.148122, Mass diff 0.148 (792.09 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True" +189.163772 26.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES CCC1CCCC2(C)(C(CC)CCC12), Annotation [C14H26-5H]+, Rule of HR True" +196.18216 41.0 "Theoretical m/z 196.18216, Mass diff 0.182 (929.39 ppm), SMILES OC1CCC2(C)(C(CC)CCCC2(C1)), Annotation [C13H24O]+, Rule of HR False" +199.148122 12.0 "Theoretical m/z 199.148122, Mass diff 0.148 (744.33 ppm), SMILES CC3CCC2C(CCC1CCCCC12)C3, Annotation [C15H26-7H]+, Rule of HR True" +201.163772 79.0 "Theoretical m/z 201.163772, Mass diff 0.164 (814.78 ppm), SMILES CC3CCCC1C3(CCC2(C)(CCCC12)), Annotation [C15H26-5H]+, Rule of HR True" +209.226383 13.0 "Theoretical m/z 209.226383, Mass diff 0.226 (1083.17 ppm), SMILES CC(C)CCCC(C)C1CCCC1(C)(C), Annotation [C15H30-H]+, Rule of HR True" +215.179427 380.0 "Theoretical m/z 215.179427, Mass diff 0.179 (834.55 ppm), SMILES CC3(C)(CCCC1C3(CCC2(C)(CCCC12))), Annotation [C16H28-5H]+, Rule of HR True" +218.202902 17.0 "Theoretical m/z 218.202902, Mass diff 0.203 (930.74 ppm), SMILES CC3(C)(CCCC1C3(CCC2(C)(CCCC12))), Annotation [C16H28-2H]+, Rule of HR False" +229.195083 18.0 "Theoretical m/z 229.195083, Mass diff 0.195 (851.89 ppm), SMILES CC2CCC1C3CCCC3(C)(CCC1C2(C)(C)), Annotation [C17H30-5H]+, Rule of HR True" +237.221296 17.0 "Theoretical m/z 237.221296, Mass diff 0.221 (933.74 ppm), SMILES OC3CCC2(C)(C(CCC1CC(C)CCC12)C3), Annotation [C16H28O+H]+, Rule of HR True" +257.226373 16.0 "Theoretical m/z 257.226373, Mass diff 0.226 (880.83 ppm), SMILES CC24(CCCC4(C3CCC1CCCCC1(C)C3(CC2))), Annotation [C19H32-3H]+, Rule of HR True" +305.283888 51.0 "Theoretical m/z 305.283888, Mass diff 0.284 (930.78 ppm), SMILES OC4CCC2(C)(C(CCC1C3CCC(CC)C3(C)(CCC12))C4), Annotation [C21H36O+H]+, Rule of HR True" +355.335931 56.0 "Theoretical m/z 355.335931, Mass diff 0.336 (946.28 ppm), SMILES CC(C)CCCCC2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C26H46-3H]+, Rule of HR True" +403.057917 18.0 "Theoretical m/z 403.057917, Mass diff 0.057 (0 ppm), Formula C29H11OSi" +445.292667 52.0 "Theoretical m/z 445.292667, Mass diff 0.292 (0 ppm), Formula C30H41OSi" +460.410043 28.0 "Theoretical m/z 460.410043, Mass diff 0.409 (0 ppm), Formula C30H56OSi" + +NAME: M000799_A327001-101-xxx_NA_3276,35_PRED_VAR5_ALK_Ergosterol (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3276.35 +PRECURSORMZ: 468.841451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C31H52OSi +INCHIKEY: DNVPQKQSNYMLRS-APGDWVJJSA-N +INCHI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 +SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 3 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 103 +70.077704 668.0 "Theoretical m/z 70.077704, Mass diff 0.078 (1110.06 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +76.030754 82.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 436.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +80.062054 160.0 "Theoretical m/z 80.062054, Mass diff 0.062 (775.67 ppm), SMILES C=CCC(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.069879 780.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=CCC(C)C, Annotation [C6H12-3H]+, Rule of HR True" +84.093352 31.0 "Theoretical m/z 84.093352, Mass diff 0.093 (1111.33 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-2H]+, Rule of HR False" +85.101177 189.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True" +88.030748 11.0 "Theoretical m/z 88.030748, Mass diff 0.031 (349.41 ppm), SMILES C=1C=CC(C)CC=1, Annotation [C7H10-6H]+, Rule of HR False" +89.038573 65.0 "Theoretical m/z 89.038573, Mass diff 0.039 (433.41 ppm), SMILES C=1C=CC(C)CC=1, Annotation [C7H10-5H]+, Rule of HR True" +91.054227 599.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES C=C(C)C(C)CC, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 471.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES C=CC(C)CCC, Annotation [C7H14-5H]+, Rule of HR True" +95.085527 498.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES C=CC(C)CCC, Annotation [C7H14-3H]+, Rule of HR True" +97.101177 296.0 "Theoretical m/z 97.101177, Mass diff 0.101 (1043.06 ppm), SMILES C=CC(C)C(C)C, Annotation [C7H14-H]+, Rule of HR True" +101.038579 54.0 "Theoretical m/z 101.038579, Mass diff 0.039 (381.97 ppm), SMILES C=1C=CC(C)(C)CC=1, Annotation [C8H12-7H]+, Rule of HR True" +103.054229 222.0 "Theoretical m/z 103.054229, Mass diff 0.054 (526.49 ppm), SMILES C=1C=CC(C)(C)CC=1, Annotation [C8H12-5H]+, Rule of HR True" +105.069877 645.0 "Theoretical m/z 105.069877, Mass diff 0.07 (665.49 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-5H]+, Rule of HR True" +107.04914 366.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-5H]+, Rule of HR True" +109.101175 319.0 "Theoretical m/z 109.101175, Mass diff 0.101 (928.21 ppm), SMILES C(=CC(C)C(C)C)C, Annotation [C8H16-3H]+, Rule of HR True" +112.124653 48.0 "Theoretical m/z 112.124653, Mass diff 0.125 (1112.97 ppm), SMILES CCCCCC(C)C, Annotation [C8H17-H]+, Rule of HR True" +115.111738 385.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O+H]+, Rule of HR True" +117.069877 346.0 "Theoretical m/z 117.069877, Mass diff 0.07 (597.24 ppm), SMILES C=1C=CC(C)(C)C(C=1)C, Annotation [C9H14-5H]+, Rule of HR True" +119.085527 790.0 "Theoretical m/z 119.085527, Mass diff 0.086 (718.71 ppm), SMILES C=1C=CC(C)(C)C(C=1)C, Annotation [C9H14-3H]+, Rule of HR True" +122.072621 80.0 "Theoretical m/z 122.072621, Mass diff 0.073 (595.26 ppm), SMILES OC(CC)CCC(C)C, Annotation [C8H17O-7H]+, Rule of HR True" +123.080438 105.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O-3H]+, Rule of HR True" +125.13248 205.0 "Theoretical m/z 125.13248, Mass diff 0.132 (1059.84 ppm), SMILES C(=CC(C)C(C)C)CC, Annotation [C9H18-H]+, Rule of HR True" +127.14813 108.0 "Theoretical m/z 127.14813, Mass diff 0.148 (1166.38 ppm), SMILES C(=CC(C)C(C)C)CC, Annotation [C9H18+H]+, Rule of HR True" +128.119571 494.0 "Theoretical m/z 128.119571, Mass diff 0.12 (934.15 ppm), SMILES OC(CC)CCC(C)C, Annotation [C8H17O-H]+, Rule of HR True" +129.069875 709.0 "Theoretical m/z 129.069875, Mass diff 0.07 (541.66 ppm), SMILES C=1C=CC(C)(C)C(C=1)CC, Annotation [C10H16-7H]+, Rule of HR True" +131.085525 703.0 "Theoretical m/z 131.085525, Mass diff 0.086 (652.86 ppm), SMILES C=1C=CC(C)(C)C(C=1)CC, Annotation [C10H16-5H]+, Rule of HR True" +134.072621 30.0 "Theoretical m/z 134.072621, Mass diff 0.073 (541.95 ppm), SMILES OC(CC=C)CCC(C)C, Annotation [C9H17O-7H]+, Rule of HR True" +135.11682 93.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES C(=CC(C)C(C)C)CCC, Annotation [C10H20-5H]+, Rule of HR True" +137.13247 66.0 "Theoretical m/z 137.13247, Mass diff 0.132 (966.94 ppm), SMILES C(=CC(C)C(C)C)C(C)C, Annotation [C10H20-3H]+, Rule of HR True" +139.148121 28.0 "Theoretical m/z 139.148121, Mass diff 0.148 (1065.62 ppm), SMILES C(=CC(C)C(C)C)C(C)C, Annotation [C10H20-H]+, Rule of HR True" +141.163771 464.0 "Theoretical m/z 141.163771, Mass diff 0.164 (1161.49 ppm), SMILES C(=CC(C)C(C)C)C(C)C, Annotation [C10H20+H]+, Rule of HR True" +143.085525 1000.0 "Theoretical m/z 143.085525, Mass diff 0.086 (598.07 ppm), SMILES C=2C=C1CCCCC1(C)CC=2, Annotation [C11H16-5H]+, Rule of HR True" +145.064788 526.0 "Theoretical m/z 145.064788, Mass diff 0.065 (446.81 ppm), SMILES OC2CC1=CC=CCC1CC2, Annotation [C10H14O-5H]+, Rule of HR True" +150.103911 15.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES OC(CC=C)CCC(C)CC, Annotation [C10H19O-5H]+, Rule of HR True" +151.148126 63.0 "Theoretical m/z 151.148126, Mass diff 0.148 (980.97 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22-3H]+, Rule of HR True" +152.119562 94.0 "Theoretical m/z 152.119562, Mass diff 0.12 (786.59 ppm), SMILES OC(CC=C)CCC(C)CC, Annotation [C10H19O-3H]+, Rule of HR True" +153.163776 159.0 "Theoretical m/z 153.163776, Mass diff 0.164 (1070.43 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22-H]+, Rule of HR True" +155.179426 317.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES C(=CC(C)C(C)C)C(C)CC, Annotation [C11H22+H]+, Rule of HR True" +157.10118 631.0 "Theoretical m/z 157.10118, Mass diff 0.101 (644.46 ppm), SMILES C=2C=C1CCCCC1(C)C(C=2)C, Annotation [C12H18-5H]+, Rule of HR True" +159.080443 441.0 "Theoretical m/z 159.080443, Mass diff 0.08 (505.93 ppm), SMILES OC2CC1=CC=CC(C)C1CC2, Annotation [C11H16O-5H]+, Rule of HR True" +163.111744 32.0 "Theoretical m/z 163.111744, Mass diff 0.112 (685.54 ppm), SMILES OC2CC1=CC=CCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" +165.127394 181.0 "Theoretical m/z 165.127394, Mass diff 0.127 (772.08 ppm), SMILES OC2CC1=CC=CCC1(C)CC2, Annotation [C11H16O+H]+, Rule of HR True" +167.179432 174.0 "Theoretical m/z 167.179432, Mass diff 0.179 (1074.44 ppm), SMILES C(=CC(C)C(C)C)C(C)CCC, Annotation [C12H24-H]+, Rule of HR True" +169.195082 449.0 "Theoretical m/z 169.195082, Mass diff 0.195 (1154.33 ppm), SMILES C(=CC(C)C(C)C)C(C)CCC, Annotation [C12H24+H]+, Rule of HR True" +171.11682 292.0 "Theoretical m/z 171.11682, Mass diff 0.117 (683.16 ppm), SMILES C=2C=C1CCCCC1(C)C(C=2)CC, Annotation [C13H20-5H]+, Rule of HR True" +173.096099 99.0 "Theoretical m/z 173.096099, Mass diff 0.096 (555.49 ppm), SMILES OC2CC1=CC=CC(CC)C1CC2, Annotation [C12H18O-5H]+, Rule of HR True" +176.119572 10.0 "Theoretical m/z 176.119572, Mass diff 0.12 (679.39 ppm), SMILES OC(CC=CC)CCC(C)CCC, Annotation [C12H23O-7H]+, Rule of HR True" +177.127399 15.0 "Theoretical m/z 177.127399, Mass diff 0.127 (719.77 ppm), SMILES OC2CC1=CC=CC(C)C1(C)CC2, Annotation [C12H18O-H]+, Rule of HR True" +178.135222 45.0 "Theoretical m/z 178.135222, Mass diff 0.135 (759.68 ppm), SMILES OC(CC=CC)CCC(C)CCC, Annotation [C12H23O-5H]+, Rule of HR True" +179.143049 71.0 "Theoretical m/z 179.143049, Mass diff 0.143 (799.16 ppm), SMILES OC2CC1=CC=CC(C)C1(C)CC2, Annotation [C12H18O+H]+, Rule of HR True" +181.195082 165.0 "Theoretical m/z 181.195082, Mass diff 0.195 (1077.8 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))CC, Annotation [C13H24+H]+, Rule of HR True" +182.166523 247.0 "Theoretical m/z 182.166523, Mass diff 0.167 (914.96 ppm), SMILES OC(CC=CC)CCC(C)CCC, Annotation [C12H23O-H]+, Rule of HR True" +183.116826 344.0 "Theoretical m/z 183.116826, Mass diff 0.117 (638.39 ppm), SMILES C=2C=C1C(C)C(C)CCC1C(C=2)(C)C, Annotation [C14H22-7H]+, Rule of HR True" +185.132476 308.0 "Theoretical m/z 185.132476, Mass diff 0.132 (716.09 ppm), SMILES C=2C=C1C(C)C(C)CCC1C(C=2)(C)C, Annotation [C14H22-5H]+, Rule of HR True" +189.127389 28.0 "Theoretical m/z 189.127389, Mass diff 0.127 (674.02 ppm), SMILES OC2CC1=CC=CC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" +191.143039 167.0 "Theoretical m/z 191.143039, Mass diff 0.143 (748.9 ppm), SMILES OC2CC1=CC=CC(CC)C1(C)CC2, Annotation [C13H20O-H]+, Rule of HR True" +194.202897 49.0 "Theoretical m/z 194.202897, Mass diff 0.203 (1045.86 ppm), SMILES C(=CC(C)C(C)C)CC1CCCC1(C), Annotation [C14H26]+, Rule of HR False" +195.210722 83.0 "Theoretical m/z 195.210722, Mass diff 0.211 (1080.63 ppm), SMILES C(=CC(C)C(C)C)CC1CCCC1(C), Annotation [C14H26+H]+, Rule of HR True" +196.124651 205.0 "Theoretical m/z 196.124651, Mass diff 0.125 (635.97 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3)C, Annotation [C15H22-6H]+, Rule of HR False" +197.132476 276.0 "Theoretical m/z 197.132476, Mass diff 0.132 (672.47 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3)C, Annotation [C15H22-5H]+, Rule of HR True" +199.148126 187.0 "Theoretical m/z 199.148126, Mass diff 0.148 (744.35 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3)C, Annotation [C15H22-3H]+, Rule of HR True" +203.179426 24.0 "Theoretical m/z 203.179426, Mass diff 0.179 (883.87 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3)C, Annotation [C15H22+H]+, Rule of HR True" +205.195077 24.0 "Theoretical m/z 205.195077, Mass diff 0.195 (951.6 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28-3H]+, Rule of HR True" +207.210727 23.0 "Theoretical m/z 207.210727, Mass diff 0.211 (1018.01 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28-H]+, Rule of HR True" +209.226377 118.0 "Theoretical m/z 209.226377, Mass diff 0.226 (1083.15 ppm), SMILES C(=CC(C)C1CCCC1(C))C(C)C(C)C, Annotation [C15H28+H]+, Rule of HR True" +211.148131 365.0 "Theoretical m/z 211.148131, Mass diff 0.148 (702.04 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3)(C)C, Annotation [C16H24-5H]+, Rule of HR True" +219.210733 15.0 "Theoretical m/z 219.210733, Mass diff 0.211 (962.25 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30-3H]+, Rule of HR True" +220.218558 40.0 "Theoretical m/z 220.218558, Mass diff 0.219 (993.44 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30-2H]+, Rule of HR False" +221.226383 91.0 "Theoretical m/z 221.226383, Mass diff 0.226 (1024.36 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30-H]+, Rule of HR True" +223.242033 76.0 "Theoretical m/z 223.242033, Mass diff 0.242 (1085.35 ppm), SMILES C(=CC(C)C1CCCC1(C)(C))C(C)C(C)C, Annotation [C16H30+H]+, Rule of HR True" +225.163772 80.0 "Theoretical m/z 225.163772, Mass diff 0.164 (727.87 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3C)(C)C, Annotation [C17H26-5H]+, Rule of HR True" +229.195072 11.0 "Theoretical m/z 229.195072, Mass diff 0.195 (851.84 ppm), SMILES C=3C=C1C(CCC2(C)(CCCC12))C(C=3C)(C)C, Annotation [C17H26-H]+, Rule of HR True" +237.257673 113.0 "Theoretical m/z 237.257673, Mass diff 0.258 (1087.23 ppm), SMILES C(=CC(C)C1CCCC1(C)(CC))C(C)C(C)C, Annotation [C17H32+H]+, Rule of HR True" +239.179427 121.0 "Theoretical m/z 239.179427, Mass diff 0.179 (750.74 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(CC)))C(C=3)(C)C, Annotation [C18H28-5H]+, Rule of HR True" +243.210727 47.0 "Theoretical m/z 243.210727, Mass diff 0.211 (867.19 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(CC)))C(C=3)(C)C, Annotation [C18H28-H]+, Rule of HR True" +249.221296 144.0 "Theoretical m/z 249.221296, Mass diff 0.221 (888.74 ppm), SMILES OCCC2=CC=C1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O+H]+, Rule of HR True" +251.179412 127.0 "Theoretical m/z 251.179412, Mass diff 0.179 (714.79 ppm), SMILES C=CC(C)C3CCC2C1=CC=CC(C)C1CCC23(C), Annotation [C19H28-5H]+, Rule of HR True" +253.195067 421.0 "Theoretical m/z 253.195067, Mass diff 0.195 (771.02 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(CC)))C(C=3C)(C)C, Annotation [C19H30-5H]+, Rule of HR True" +265.195067 41.0 "Theoretical m/z 265.195067, Mass diff 0.195 (736.1 ppm), SMILES C=CC(C)C3CCC2C1=CC=CC(C)(C)C1CCC23(C), Annotation [C20H30-5H]+, Rule of HR True" +268.218543 51.0 "Theoretical m/z 268.218543, Mass diff 0.219 (815.46 ppm), SMILES C=CC(C)C3CCC2C1=CC=CC(C)(C)C1CCC23(C), Annotation [C20H30-2H]+, Rule of HR False" +279.210723 24.0 "Theoretical m/z 279.210723, Mass diff 0.211 (755.28 ppm), SMILES C=CC(C)C3CCC2C1=CC=C(C)C(C)(C)C1CCC23(C), Annotation [C21H32-5H]+, Rule of HR True" +280.218548 24.0 "Theoretical m/z 280.218548, Mass diff 0.219 (780.53 ppm), SMILES C=CC(C)C3CCC2C1=CC=C(C)C(C)(C)C1CCC23(C), Annotation [C21H32-4H]+, Rule of HR False" +281.226373 54.0 "Theoretical m/z 281.226373, Mass diff 0.226 (805.6 ppm), SMILES C=CC(C)C3CCC2C1=CC=C(C)C(C)(C)C1CCC23(C), Annotation [C21H32-3H]+, Rule of HR True" +283.205627 85.0 "Theoretical m/z 283.205627, Mass diff 0.206 (726.6 ppm), SMILES OCCC3=CC=C1C(CCC2(C)(C1CCC2(CC)))C3(C)C, Annotation [C20H32O-5H]+, Rule of HR True" +289.252577 26.0 "Theoretical m/z 289.252577, Mass diff 0.253 (873.97 ppm), SMILES OCCC3=CC=C1C(CCC2(C)(C1CCC2(CC)))C3(C)C, Annotation [C20H32O+H]+, Rule of HR True" +293.226378 25.0 "Theoretical m/z 293.226378, Mass diff 0.226 (772.62 ppm), SMILES C=CC(C)C3CCC2C1=CC=C(C)C(C)(CC)C1CCC23(C), Annotation [C22H34-5H]+, Rule of HR True" +295.242029 93.0 "Theoretical m/z 295.242029, Mass diff 0.242 (820.44 ppm), SMILES C=CC(C)C3CCC2C1=CC=C(C)C(C)(CC)C1CCC23(C), Annotation [C22H34-3H]+, Rule of HR True" +307.242034 27.0 "Theoretical m/z 307.242034, Mass diff 0.242 (788.38 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(C(C=CCC)C)))C(C=3C)(C)C, Annotation [C23H36-5H]+, Rule of HR True" +327.268232 45.0 "Theoretical m/z 327.268232, Mass diff 0.268 (820.28 ppm), SMILES OC4CC3=CC=C1C(CCC2(C)(C1CCC2(C(C=C)C)))C3(C)CC4, Annotation [C23H34O+H]+, Rule of HR True" +328.276063 57.0 "Theoretical m/z 328.276063, Mass diff 0.276 (841.65 ppm), SMILES OCCC3=CC=C1C(CCC2(C)(C1CCC2(C(C=CCC)C)))C3C, Annotation [C23H36O]+, Rule of HR False" +335.273315 12.0 "Theoretical m/z 335.273315, Mass diff 0.273 (815.86 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(CC=CC(C)C(C)C)))C(C=3C)(C)C, Annotation [C25H40-5H]+, Rule of HR True" +336.28114 32.0 "Theoretical m/z 336.28114, Mass diff 0.281 (836.72 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C(C=3)(C)C, Annotation [C25H40-4H]+, Rule of HR False" +337.288965 447.0 "Theoretical m/z 337.288965, Mass diff 0.289 (857.46 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C(C=3)(C)C, Annotation [C25H40-3H]+, Rule of HR True" +343.299543 10.0 "Theoretical m/z 343.299543, Mass diff 0.3 (873.3 ppm), SMILES OCCC3=CC=C1C(CCC2(C)(C1CCC2(C(C=CCC)C)))C3(C)C, Annotation [C24H38O+H]+, Rule of HR True" +344.343763 14.0 "Theoretical m/z 344.343763, Mass diff 0.344 (999.31 ppm), SMILES C(C=CC1CCC(C(C=CC(C)C(C)C)C)C1(C))=CCCCCCC, Annotation [C25H43+H]+, Rule of HR True" +363.304626 602.0 "Theoretical m/z 363.304626, Mass diff 0.305 (839.19 ppm), SMILES C=3C=C1C(CCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C(C=3CC)(C)C, Annotation [C27H44-5H]+, Rule of HR True" +377.00274 26.0 "Theoretical m/z 377.00274, Mass diff 0.002 (0 ppm), Formula C30HO" +380.307354 77.0 "Theoretical m/z 380.307354, Mass diff 0.307 (808.83 ppm), SMILES OCCC3=CC=C1C(CCC2(C)(C1CCC2(C(C=CC(C)C(C)C)C)))C3(C)C, Annotation [C27H44O-4H]+, Rule of HR False" +467.370918 100.0 "Theoretical m/z 467.370918, Mass diff 0.37 (0 ppm), Formula C31H51OSi" +468.378743 121.0 "Theoretical m/z 468.378743, Mass diff 0.378 (0 ppm), Formula C31H52OSi" + +NAME: M001155_A329007-101-xxx_NA_3298,55_TRUE_VAR5_ALK_Lithocholic acid (2TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3298.55 +PRECURSORMZ: 520.946451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C30H56O3Si2 +INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N +INCHI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 +SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 94 +70.041317 28.0 "Theoretical m/z 70.041317, Mass diff 0.041 (590.25 ppm), SMILES OC(C)CC, Annotation [C4H10O-4H]+, Rule of HR False" +72.020583 100.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.030754 263.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C1CCCCC1, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 342.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C1CCCCC1, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 582.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069877 834.0 "Theoretical m/z 81.069877, Mass diff 0.07 (862.68 ppm), SMILES CCCC(C)C, Annotation [C6H14-5H]+, Rule of HR True" +83.049142 263.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CCCCC, Annotation [C5H10O-3H]+, Rule of HR True" +85.064792 130.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES O=CCCCC, Annotation [C5H10O-H]+, Rule of HR True" +88.051881 20.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2]+, Rule of HR False" +89.059706 100.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.054227 589.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES CC1CCCCC1, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 688.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.04914 632.0 "Theoretical m/z 95.04914, Mass diff 0.049 (517.26 ppm), SMILES O=CCCC(C)C, Annotation [C6H12O-5H]+, Rule of HR True" +98.072615 17.0 "Theoretical m/z 98.072615, Mass diff 0.073 (740.97 ppm), SMILES O=CCCC(C)C, Annotation [C6H12O-2H]+, Rule of HR False" +99.08044 41.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES O=CCCC(C)C, Annotation [C6H12O-H]+, Rule of HR True" +101.059703 103.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 74.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +105.069875 657.0 "Theoretical m/z 105.069875, Mass diff 0.07 (665.47 ppm), SMILES CC1(C)(CCCCC1), Annotation [C8H16-7H]+, Rule of HR True" +107.085525 597.0 "Theoretical m/z 107.085525, Mass diff 0.086 (799.3 ppm), SMILES CCC1CCCC1(C), Annotation [C8H16-5H]+, Rule of HR True" +109.064788 334.0 "Theoretical m/z 109.064788, Mass diff 0.065 (594.38 ppm), SMILES O=CCCC(C)CC, Annotation [C7H14O-5H]+, Rule of HR True" +112.051884 15.0 "Theoretical m/z 112.051884, Mass diff 0.052 (463.25 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2-4H]+, Rule of HR False" +113.059709 40.0 "Theoretical m/z 113.059709, Mass diff 0.06 (528.4 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2-3H]+, Rule of HR True" +115.075359 108.0 "Theoretical m/z 115.075359, Mass diff 0.075 (655.3 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2-H]+, Rule of HR True" +116.083184 127.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2]+, Rule of HR False" +117.091009 1000.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2+H]+, Rule of HR True" +119.08553 441.0 "Theoretical m/z 119.08553, Mass diff 0.086 (718.74 ppm), SMILES CC1CCCCC1(C)(C), Annotation [C9H18-7H]+, Rule of HR True" +121.10118 354.0 "Theoretical m/z 121.10118, Mass diff 0.101 (836.2 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" +123.080443 142.0 "Theoretical m/z 123.080443, Mass diff 0.08 (654.01 ppm), SMILES O=CCCC(C)CCC, Annotation [C8H16O-5H]+, Rule of HR True" +125.096094 50.0 "Theoretical m/z 125.096094, Mass diff 0.096 (768.75 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-3H]+, Rule of HR True" +127.075357 43.0 "Theoretical m/z 127.075357, Mass diff 0.075 (593.36 ppm), SMILES O=C(O)CCC(C)CC, Annotation [C7H14O2-3H]+, Rule of HR True" +128.119571 57.0 "Theoretical m/z 128.119571, Mass diff 0.12 (934.15 ppm), SMILES OC(CC)CCC(C)C, Annotation [C8H17O-H]+, Rule of HR True" +129.091007 783.0 "Theoretical m/z 129.091007, Mass diff 0.091 (705.48 ppm), SMILES O=C(O)CCC(C)CC, Annotation [C7H14O2-H]+, Rule of HR True" +131.106657 367.0 "Theoretical m/z 131.106657, Mass diff 0.107 (814.18 ppm), SMILES O=C(O)CCC(C)CC, Annotation [C7H14O2+H]+, Rule of HR True" +133.10118 402.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 346.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES CC(C)C1CCCC1(C)(C), Annotation [C10H20-5H]+, Rule of HR True" +138.103911 12.0 "Theoretical m/z 138.103911, Mass diff 0.104 (752.98 ppm), SMILES OC(CC)CCC(C)CC, Annotation [C9H19O-5H]+, Rule of HR True" +139.111749 14.0 "Theoretical m/z 139.111749, Mass diff 0.112 (803.95 ppm), SMILES OC1CCC(C)C(CC)C1, Annotation [C9H18O-3H]+, Rule of HR True" +141.091012 54.0 "Theoretical m/z 141.091012, Mass diff 0.091 (645.48 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2-3H]+, Rule of HR True" +142.135212 88.0 "Theoretical m/z 142.135212, Mass diff 0.135 (952.19 ppm), SMILES OC(CC)CCC(C)CC, Annotation [C9H19O-H]+, Rule of HR True" +143.106662 125.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2-H]+, Rule of HR True" +145.122312 671.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2+H]+, Rule of HR True" +150.103917 39.0 "Theoretical m/z 150.103917, Mass diff 0.104 (692.78 ppm), SMILES OC(CC)CCC(C)CCC, Annotation [C10H21O-7H]+, Rule of HR True" +153.163776 14.0 "Theoretical m/z 153.163776, Mass diff 0.164 (1070.43 ppm), SMILES CCC1(C)(CCCC1(C(C)C)), Annotation [C11H22-H]+, Rule of HR True" +155.179426 94.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES CCC1(C)(CCCC1(C(C)C)), Annotation [C11H22+H]+, Rule of HR True" +157.158689 97.0 "Theoretical m/z 157.158689, Mass diff 0.159 (1010.76 ppm), SMILES OCCC1CCCCC1(C)(C), Annotation [C10H20O+H]+, Rule of HR True" +159.116826 349.0 "Theoretical m/z 159.116826, Mass diff 0.117 (734.75 ppm), SMILES CC1CCC2C(C)CCCC2(C1), Annotation [C12H22-7H]+, Rule of HR True" +161.132476 318.0 "Theoretical m/z 161.132476, Mass diff 0.132 (822.83 ppm), SMILES CCC1CCC2CCCCC12(C), Annotation [C12H22-5H]+, Rule of HR True" +164.119572 22.0 "Theoretical m/z 164.119572, Mass diff 0.12 (729.1 ppm), SMILES OC(CCC)CCC(C)CCC, Annotation [C11H23O-7H]+, Rule of HR True" +165.127389 26.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES OC1CCC2(C)(CCCCC2(C1)), Annotation [C11H20O-3H]+, Rule of HR True" +167.143039 13.0 "Theoretical m/z 167.143039, Mass diff 0.143 (856.52 ppm), SMILES OC1CCC2(C)(CCCCC2(C1)), Annotation [C11H20O-H]+, Rule of HR True" +168.150873 62.0 "Theoretical m/z 168.150873, Mass diff 0.151 (898.05 ppm), SMILES OC(CCC)CCC(C)CCC, Annotation [C11H23O-3H]+, Rule of HR True" +171.137953 60.0 "Theoretical m/z 171.137953, Mass diff 0.138 (806.74 ppm), SMILES O=C(O)CCCC1CCCC1(C), Annotation [C10H18O2+H]+, Rule of HR True" +173.132481 233.0 "Theoretical m/z 173.132481, Mass diff 0.132 (765.79 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2, Annotation [C13H24-7H]+, Rule of HR True" +175.148131 159.0 "Theoretical m/z 175.148131, Mass diff 0.148 (846.47 ppm), SMILES CC(C)C2CCC1CCCCC12(C), Annotation [C13H24-5H]+, Rule of HR True" +178.135213 19.0 "Theoretical m/z 178.135213, Mass diff 0.135 (759.62 ppm), SMILES OC(CCCC)CCC(C)CCC, Annotation [C12H25O-7H]+, Rule of HR True" +181.122308 14.0 "Theoretical m/z 181.122308, Mass diff 0.122 (675.74 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2-3H]+, Rule of HR True" +183.137958 32.0 "Theoretical m/z 183.137958, Mass diff 0.138 (753.87 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2-H]+, Rule of HR True" +185.153608 55.0 "Theoretical m/z 185.153608, Mass diff 0.154 (830.31 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2+H]+, Rule of HR True" +187.148122 107.0 "Theoretical m/z 187.148122, Mass diff 0.148 (792.09 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True" +189.163772 91.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES CC(C)C1CCC2C(C)CCCC12(C), Annotation [C14H26-5H]+, Rule of HR True" +197.153614 17.0 "Theoretical m/z 197.153614, Mass diff 0.154 (779.76 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C)(C), Annotation [C12H22O2-H]+, Rule of HR True" +199.169264 58.0 "Theoretical m/z 199.169264, Mass diff 0.169 (850.57 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C)(C), Annotation [C12H22O2+H]+, Rule of HR True" +201.163772 137.0 "Theoretical m/z 201.163772, Mass diff 0.164 (814.78 ppm), SMILES CC3CCCC1C3(CCC2(C)(CCCC12)), Annotation [C15H26-5H]+, Rule of HR True" +203.179422 86.0 "Theoretical m/z 203.179422, Mass diff 0.179 (883.85 ppm), SMILES CC3CCCC1C3(CCC2(C)(CCCC12)), Annotation [C15H26-3H]+, Rule of HR True" +204.187247 125.0 "Theoretical m/z 204.187247, Mass diff 0.187 (917.88 ppm), SMILES CC3CCCC1C3(CCC2(C)(CCCC12)), Annotation [C15H26-2H]+, Rule of HR False" +207.210722 12.0 "Theoretical m/z 207.210722, Mass diff 0.211 (1017.98 ppm), SMILES CC3CCCC1C3(CCC2(C)(CCCC12)), Annotation [C15H26+H]+, Rule of HR True" +211.169254 13.0 "Theoretical m/z 211.169254, Mass diff 0.169 (802.15 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C)(CC), Annotation [C13H24O2-H]+, Rule of HR True" +212.177079 75.0 "Theoretical m/z 212.177079, Mass diff 0.177 (835.28 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C)(CC), Annotation [C13H24O2]+, Rule of HR False" +213.184904 81.0 "Theoretical m/z 213.184904, Mass diff 0.185 (868.09 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C)(CC), Annotation [C13H24O2+H]+, Rule of HR True" +215.179427 560.0 "Theoretical m/z 215.179427, Mass diff 0.179 (834.55 ppm), SMILES CC3(C)(CCCC1C3(CCC2(C)(CCCC12))), Annotation [C16H28-5H]+, Rule of HR True" +218.202902 50.0 "Theoretical m/z 218.202902, Mass diff 0.203 (930.74 ppm), SMILES CC3(C)(CCCC1C3(CCC2(C)(CCCC12))), Annotation [C16H28-2H]+, Rule of HR False" +225.184904 12.0 "Theoretical m/z 225.184904, Mass diff 0.185 (821.8 ppm), SMILES O=C(O)CCCC1CCC2CCCCC12(C), Annotation [C14H24O2+H]+, Rule of HR True" +227.179433 31.0 "Theoretical m/z 227.179433, Mass diff 0.179 (790.45 ppm), SMILES CCC3CCC1C(CCC2(C)(CCCC12))C3(C), Annotation [C17H30-7H]+, Rule of HR True" +229.195083 85.0 "Theoretical m/z 229.195083, Mass diff 0.195 (851.89 ppm), SMILES CC2CCC1C3CCCC3(C)(CCC1C2(C)(C)), Annotation [C17H30-5H]+, Rule of HR True" +241.195083 22.0 "Theoretical m/z 241.195083, Mass diff 0.195 (809.47 ppm), SMILES CC24(CCCC4(C3CCC1CCCCC1C3(CC2))), Annotation [C18H30-5H]+, Rule of HR True" +243.210723 25.0 "Theoretical m/z 243.210723, Mass diff 0.211 (867.17 ppm), SMILES CCC1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C18H32-5H]+, Rule of HR True" +245.226373 26.0 "Theoretical m/z 245.226373, Mass diff 0.226 (923.97 ppm), SMILES CCC1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C18H32-3H]+, Rule of HR True" +253.2162 13.0 "Theoretical m/z 253.2162, Mass diff 0.216 (854.54 ppm), SMILES O=C(O)CCC(C)C1CCC2C(C)CCCC12(C), Annotation [C16H28O2+H]+, Rule of HR True" +255.210728 29.0 "Theoretical m/z 255.210728, Mass diff 0.211 (826.39 ppm), SMILES CCCC1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C19H34-7H]+, Rule of HR True" +257.226378 536.0 "Theoretical m/z 257.226378, Mass diff 0.226 (880.85 ppm), SMILES CC(C)C1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C19H34-5H]+, Rule of HR True" +269.226378 11.0 "Theoretical m/z 269.226378, Mass diff 0.226 (841.56 ppm), SMILES CC2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C20H34-5H]+, Rule of HR True" +271.242034 10.0 "Theoretical m/z 271.242034, Mass diff 0.242 (893.11 ppm), SMILES CC(C)C1CCC2C3CCC(C)C(C)(C)C3(CCC12(C)), Annotation [C20H36-5H]+, Rule of HR True" +283.242034 13.0 "Theoretical m/z 283.242034, Mass diff 0.242 (855.24 ppm), SMILES CCC2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C21H36-5H]+, Rule of HR True" +285.25769 14.0 "Theoretical m/z 285.25769, Mass diff 0.258 (904.17 ppm), SMILES CCC2(C)(C(C)CCC1C3CCC(C(C)C)C3(C)(CCC12)), Annotation [C21H38-5H]+, Rule of HR True" +297.25769 11.0 "Theoretical m/z 297.25769, Mass diff 0.258 (867.64 ppm), SMILES CCCC2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C22H38-5H]+, Rule of HR True" +299.236938 72.0 "Theoretical m/z 299.236938, Mass diff 0.237 (792.43 ppm), SMILES O=CCCC(C)C1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C21H36O-5H]+, Rule of HR True" +307.299543 12.0 "Theoretical m/z 307.299543, Mass diff 0.3 (975.71 ppm), SMILES OCCC3CCC1C(CCC2(C)(C(CCC12)C(C)C))C3(C)(C), Annotation [C21H38O+H]+, Rule of HR True" +320.270997 16.0 "Theoretical m/z 320.270997, Mass diff 0.271 (846.87 ppm), SMILES O=C(O)CCC(C)C1CCC2C3CCCC(C)(C)C3(CCC12(C)), Annotation [C21H36O2]+, Rule of HR False" +323.258075 33.0 "Theoretical m/z 323.258075, Mass diff 0.258 (798.99 ppm), SMILES O=C(O)CCC(C)CC1(C)(CCC2C(C)C(CCO)CCC2(C1)), Annotation [C20H36O3-H]+, Rule of HR True" +325.252593 31.0 "Theoretical m/z 325.252593, Mass diff 0.253 (777.21 ppm), SMILES O=CCCCC2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C23H38O-5H]+, Rule of HR True" +341.283899 14.0 "Theoretical m/z 341.283899, Mass diff 0.284 (832.55 ppm), SMILES O=CCCC(C)C2CCC3C4CCC1CCCCC1(C)C4(CCC23(C)), Annotation [C24H40O-3H]+, Rule of HR True" +376.297211 21.0 "Theoretical m/z 376.297211, Mass diff 0.297 (790.46 ppm), SMILES O=C(O)CCC(C)C2CCC3C4CCC1CC(O)CCC1(C)C4(CCC23(C)), Annotation [C24H40O3]+, Rule of HR False" +415.32122 63.0 "Theoretical m/z 415.32122, Mass diff 0.321 (0 ppm), Formula C27H43O3" +505.259423 36.0 "Theoretical m/z 505.259423, Mass diff 0.259 (0 ppm), Formula C30H41O3Si2" + +NAME: M000158_A332001-101-xxx_NA_3319,29_TRUE_VAR5_ALK_Stigmasterol (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3319.29 +PRECURSORMZ: 484.884451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C32H56OSi +INCHIKEY: HCXVJBMSMIARIN-KEJCWXRGSA-N +INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 +SMILES: CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 14 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 78 +70.041317 38.0 "Theoretical m/z 70.041317, Mass diff 0.041 (590.25 ppm), SMILES OC(C)CC, Annotation [C4H10O-4H]+, Rule of HR False" +71.049142 122.0 "Theoretical m/z 71.049142, Mass diff 0.049 (692.14 ppm), SMILES OC(C)CC, Annotation [C4H10O-3H]+, Rule of HR True" +76.030754 35.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 98.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 244.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES C=CC(C)CC, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 474.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=CCC(C)C, Annotation [C6H12-3H]+, Rule of HR True" +83.085529 1000.0 "Theoretical m/z 83.085529, Mass diff 0.086 (1030.47 ppm), SMILES C=CCC(C)C, Annotation [C6H12-H]+, Rule of HR True" +89.038579 25.0 "Theoretical m/z 89.038579, Mass diff 0.039 (433.47 ppm), SMILES C1=CC(C)CCC1, Annotation [C7H12-7H]+, Rule of HR True" +91.054227 280.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 251.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES C=CC(C)CCC, Annotation [C7H14-5H]+, Rule of HR True" +95.085527 226.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES C=CC(C)C(C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.101177 189.0 "Theoretical m/z 97.101177, Mass diff 0.101 (1043.06 ppm), SMILES C=CC(C)C(C)C, Annotation [C7H14-H]+, Rule of HR True" +101.132475 23.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16+H]+, Rule of HR True" +103.054227 33.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C1=CC(C)(C)CCC1, Annotation [C8H14-7H]+, Rule of HR True" +105.069877 273.0 "Theoretical m/z 105.069877, Mass diff 0.07 (665.49 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-5H]+, Rule of HR True" +107.04914 209.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-5H]+, Rule of HR True" +109.101175 115.0 "Theoretical m/z 109.101175, Mass diff 0.101 (928.21 ppm), SMILES C(=CCC(C)C)CC, Annotation [C8H16-3H]+, Rule of HR True" +115.111738 45.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O+H]+, Rule of HR True" +117.069875 97.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C1=CC(C)(C)C(C)CC1, Annotation [C9H16-7H]+, Rule of HR True" +119.085525 239.0 "Theoretical m/z 119.085525, Mass diff 0.086 (718.69 ppm), SMILES C(=C1CCCCC1C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.064788 120.0 "Theoretical m/z 121.064788, Mass diff 0.065 (535.44 ppm), SMILES OC1CC(=CC)CCC1, Annotation [C8H14O-5H]+, Rule of HR True" +123.080438 59.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O-3H]+, Rule of HR True" +127.111738 12.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O+H]+, Rule of HR True" +128.119571 44.0 "Theoretical m/z 128.119571, Mass diff 0.12 (934.15 ppm), SMILES OC(CC)CCC(C)C, Annotation [C8H17O-H]+, Rule of HR True" +129.127394 620.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OCCC(=CC)C(C)C, Annotation [C8H16O+H]+, Rule of HR True" +132.093358 46.0 "Theoretical m/z 132.093358, Mass diff 0.093 (707.26 ppm), SMILES C(=C)CCCCC(C)CC, Annotation [C10H19-7H]+, Rule of HR True" +133.10118 226.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES C=CC(C)C1CCCC1(C), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 70.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES C(=CC(C)C(C)C)C(C)C, Annotation [C10H20-5H]+, Rule of HR True" +137.096094 33.0 "Theoretical m/z 137.096094, Mass diff 0.096 (701.41 ppm), SMILES OC1CC(=CC)C(C)CC1, Annotation [C9H16O-3H]+, Rule of HR True" +139.148121 88.0 "Theoretical m/z 139.148121, Mass diff 0.148 (1065.62 ppm), SMILES C(=CC(CC)C(C)C)CC, Annotation [C10H20-H]+, Rule of HR True" +143.08553 112.0 "Theoretical m/z 143.08553, Mass diff 0.086 (598.11 ppm), SMILES C2=C1CCCCC1C(C)CC2, Annotation [C11H18-7H]+, Rule of HR True" +145.10118 197.0 "Theoretical m/z 145.10118, Mass diff 0.101 (697.79 ppm), SMILES C2=C1CCCCC1(C)CCC2, Annotation [C11H18-5H]+, Rule of HR True" +151.148126 13.0 "Theoretical m/z 151.148126, Mass diff 0.148 (980.97 ppm), SMILES C(=CC(CC)C(C)C)C(C)C, Annotation [C11H22-3H]+, Rule of HR True" +155.179426 50.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES C(=CC(CC)C(C)C)C(C)C, Annotation [C11H22+H]+, Rule of HR True" +157.10117 78.0 "Theoretical m/z 157.10117, Mass diff 0.101 (644.4 ppm), SMILES C1=CC(C)C2CCC(C)CC2(C1), Annotation [C12H20-7H]+, Rule of HR True" +159.11682 201.0 "Theoretical m/z 159.11682, Mass diff 0.117 (734.72 ppm), SMILES C2=C1CCCCC1(C)C(C)CC2, Annotation [C12H20-5H]+, Rule of HR True" +161.096099 83.0 "Theoretical m/z 161.096099, Mass diff 0.096 (596.89 ppm), SMILES OC2CC1=CCCC(C)C1CC2, Annotation [C11H18O-5H]+, Rule of HR True" +165.127399 14.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O-H]+, Rule of HR True" +169.195082 37.0 "Theoretical m/z 169.195082, Mass diff 0.195 (1154.33 ppm), SMILES C(=CC(CC)C(C)C)C(C)CC, Annotation [C12H24+H]+, Rule of HR True" +171.116826 47.0 "Theoretical m/z 171.116826, Mass diff 0.117 (683.19 ppm), SMILES C1=CC(C)(C)C2CCC(C)CC2(C1), Annotation [C13H22-7H]+, Rule of HR True" +173.132476 84.0 "Theoretical m/z 173.132476, Mass diff 0.132 (765.76 ppm), SMILES C2=C1CCCCC1(C)C(CC)CC2, Annotation [C13H22-5H]+, Rule of HR True" +175.111739 27.0 "Theoretical m/z 175.111739, Mass diff 0.112 (638.51 ppm), SMILES OC2CC1=CCCC(CC)C1CC2, Annotation [C12H20O-5H]+, Rule of HR True" +177.127389 12.0 "Theoretical m/z 177.127389, Mass diff 0.127 (719.71 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-3H]+, Rule of HR True" +181.158689 13.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O+H]+, Rule of HR True" +183.210722 19.0 "Theoretical m/z 183.210722, Mass diff 0.211 (1151.49 ppm), SMILES C(=CC(CC)C(C)C)C(C)CCC, Annotation [C13H26+H]+, Rule of HR True" +185.132481 44.0 "Theoretical m/z 185.132481, Mass diff 0.132 (716.12 ppm), SMILES C1=CC(C)(C)C2CCC(C)C(C)C2(C1), Annotation [C14H24-7H]+, Rule of HR True" +187.148131 32.0 "Theoretical m/z 187.148131, Mass diff 0.148 (792.15 ppm), SMILES C=CC(C)C2CCC1CCCCC12(C), Annotation [C14H24-5H]+, Rule of HR True" +189.163772 28.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES C(=CC(C)C1CCCC1(C))CC(C)C, Annotation [C14H26-5H]+, Rule of HR True" +195.174345 11.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O+H]+, Rule of HR True" +196.182173 12.0 "Theoretical m/z 196.182173, Mass diff 0.182 (929.45 ppm), SMILES OC1CC(=CCCCC)C(C)(C)CC1, Annotation [C13H23O+H]+, Rule of HR True" +197.132481 25.0 "Theoretical m/z 197.132481, Mass diff 0.132 (672.49 ppm), SMILES C2=C1CCCCC1C3CCC(C)CC3(C2), Annotation [C15H24-7H]+, Rule of HR True" +199.148131 50.0 "Theoretical m/z 199.148131, Mass diff 0.148 (744.38 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-5H]+, Rule of HR True" +201.163781 30.0 "Theoretical m/z 201.163781, Mass diff 0.164 (814.83 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-3H]+, Rule of HR True" +203.179432 11.0 "Theoretical m/z 203.179432, Mass diff 0.179 (883.9 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-H]+, Rule of HR True" +211.148122 32.0 "Theoretical m/z 211.148122, Mass diff 0.148 (702 ppm), SMILES C2=C1CCCCC1C3CCC(C)C(C)C3(C2), Annotation [C16H26-7H]+, Rule of HR True" +213.163772 88.0 "Theoretical m/z 213.163772, Mass diff 0.164 (768.88 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-5H]+, Rule of HR True" +215.179422 56.0 "Theoretical m/z 215.179422, Mass diff 0.179 (834.52 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-3H]+, Rule of HR True" +217.195072 17.0 "Theoretical m/z 217.195072, Mass diff 0.195 (898.95 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-H]+, Rule of HR True" +225.163777 16.0 "Theoretical m/z 225.163777, Mass diff 0.164 (727.9 ppm), SMILES C1=C(CC)C(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-7H]+, Rule of HR True" +227.179427 28.0 "Theoretical m/z 227.179427, Mass diff 0.179 (790.43 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-5H]+, Rule of HR True" +239.179427 23.0 "Theoretical m/z 239.179427, Mass diff 0.179 (750.74 ppm), SMILES C2=C1CCCCC1C3CCC4(C)(CCCC4(C3(C2))), Annotation [C18H28-5H]+, Rule of HR True" +241.195083 23.0 "Theoretical m/z 241.195083, Mass diff 0.195 (809.47 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C18H30-5H]+, Rule of HR True" +243.210733 20.0 "Theoretical m/z 243.210733, Mass diff 0.211 (867.21 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C18H30-3H]+, Rule of HR True" +253.195067 64.0 "Theoretical m/z 253.195067, Mass diff 0.195 (771.02 ppm), SMILES C=CC(C)C1CCC2C3CC=CC(C)C3(CCC12(C)), Annotation [C19H30-5H]+, Rule of HR True" +255.210718 201.0 "Theoretical m/z 255.210718, Mass diff 0.211 (826.34 ppm), SMILES C2=C1CCCCC1(C)C3CCC4(C)(CCCC4(C3(C2))), Annotation [C19H30-3H]+, Rule of HR True" +267.210723 18.0 "Theoretical m/z 267.210723, Mass diff 0.211 (789.22 ppm), SMILES C=CC(C)C1CCC2C3CC=CC(C)(C)C3(CCC12(C)), Annotation [C20H32-5H]+, Rule of HR True" +271.242023 29.0 "Theoretical m/z 271.242023, Mass diff 0.242 (893.07 ppm), SMILES C=CC(C)C1CCC2C3CC=CC(C)(C)C3(CCC12(C)), Annotation [C20H32-H]+, Rule of HR True" +273.221302 10.0 "Theoretical m/z 273.221302, Mass diff 0.221 (810.63 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H30O-H]+, Rule of HR True" +281.226378 24.0 "Theoretical m/z 281.226378, Mass diff 0.226 (805.62 ppm), SMILES C=CC(C)C1CCC2C3CC=C(C)C(C)(C)C3(CCC12(C)), Annotation [C21H34-5H]+, Rule of HR True" +295.242034 12.0 "Theoretical m/z 295.242034, Mass diff 0.242 (820.45 ppm), SMILES C(=CC(C)C1CCC2C3CC=CC(C)C3(CCC12(C)))CCC, Annotation [C22H36-5H]+, Rule of HR True" +309.25769 10.0 "Theoretical m/z 309.25769, Mass diff 0.258 (833.95 ppm), SMILES C(=CC(C)C1CCC2C3CC=CC(C)(C)C3(CCC12(C)))CCC, Annotation [C23H38-5H]+, Rule of HR True" +343.33592 25.0 "Theoretical m/z 343.33592, Mass diff 0.336 (979.36 ppm), SMILES C1=CC(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C=CC(CC)C(C)C)C), Annotation [C25H42+H]+, Rule of HR True" +351.304626 53.0 "Theoretical m/z 351.304626, Mass diff 0.305 (867.88 ppm), SMILES C(=CC(C)C1CCC2C3CC=C(CC)C(C)(C)C3(CCC12(C)))CC(C)C, Annotation [C26H44-5H]+, Rule of HR True" +355.335926 51.0 "Theoretical m/z 355.335926, Mass diff 0.336 (946.27 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C=CC(CC)C(C)C)C), Annotation [C26H44-H]+, Rule of HR True" +372.338678 22.0 "Theoretical m/z 372.338678, Mass diff 0.339 (910.42 ppm), SMILES OC1CC(=CCC)C(C)(CCCC(C)CC(C=CC(CC)C(C)C)C)CC1, Annotation [C26H47O-3H]+, Rule of HR True" +379.335937 53.0 "Theoretical m/z 379.335937, Mass diff 0.336 (886.38 ppm), SMILES C1=C(CC)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C=CC(CC)C(C)C)C), Annotation [C28H48-5H]+, Rule of HR True" +469.292667 18.0 "Theoretical m/z 469.292667, Mass diff 0.292 (0 ppm), Formula C32H41OSi" +484.410043 91.0 "Theoretical m/z 484.410043, Mass diff 0.409 (0 ppm), Formula C32H56OSi" + +NAME: M001159_A333006-101-xxx_NA_3337,7_TRUE_VAR5_ALK_Chenodeoxycholic acid (3TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3337.7 +PRECURSORMZ: 609.128451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C33H64O4Si3 +INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N +INCHI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 114 +70.041317 33.0 "Theoretical m/z 70.041317, Mass diff 0.041 (590.25 ppm), SMILES OC(C)CC, Annotation [C4H10O-4H]+, Rule of HR False" +71.049142 41.0 "Theoretical m/z 71.049142, Mass diff 0.049 (692.14 ppm), SMILES OC(C)CC, Annotation [C4H10O-3H]+, Rule of HR True" +72.020583 150.0 "Theoretical m/z 72.020583, Mass diff 0.021 (285.87 ppm), SMILES O=C(O)CC, Annotation [C3H6O2-2H]+, Rule of HR False" +76.030754 270.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C1CCCCC1, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 409.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C1CCCCC1, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 677.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069877 1000.0 "Theoretical m/z 81.069877, Mass diff 0.07 (862.68 ppm), SMILES CCCC(C)C, Annotation [C6H14-5H]+, Rule of HR True" +83.049142 389.0 "Theoretical m/z 83.049142, Mass diff 0.049 (592.07 ppm), SMILES O=CCCCC, Annotation [C5H10O-3H]+, Rule of HR True" +85.064792 176.0 "Theoretical m/z 85.064792, Mass diff 0.065 (762.26 ppm), SMILES O=CCCCC, Annotation [C5H10O-H]+, Rule of HR True" +88.051881 22.0 "Theoretical m/z 88.051881, Mass diff 0.052 (589.55 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2]+, Rule of HR False" +89.059706 94.0 "Theoretical m/z 89.059706, Mass diff 0.06 (670.85 ppm), SMILES O=C(O)CCC, Annotation [C4H8O2+H]+, Rule of HR True" +91.054227 725.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES CC1CCCCC1, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 821.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.04914 701.0 "Theoretical m/z 95.04914, Mass diff 0.049 (517.26 ppm), SMILES OC1CCCCC1, Annotation [C6H12O-5H]+, Rule of HR True" +98.072615 17.0 "Theoretical m/z 98.072615, Mass diff 0.073 (740.97 ppm), SMILES OC1CCCCC1, Annotation [C6H12O-2H]+, Rule of HR False" +99.08044 56.0 "Theoretical m/z 99.08044, Mass diff 0.08 (812.53 ppm), SMILES OC1CCCCC1, Annotation [C6H12O-H]+, Rule of HR True" +101.059703 158.0 "Theoretical m/z 101.059703, Mass diff 0.06 (591.12 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2-H]+, Rule of HR True" +103.075354 149.0 "Theoretical m/z 103.075354, Mass diff 0.075 (731.59 ppm), SMILES O=C(O)CCCC, Annotation [C5H10O2+H]+, Rule of HR True" +105.069875 813.0 "Theoretical m/z 105.069875, Mass diff 0.07 (665.47 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True" +107.085525 656.0 "Theoretical m/z 107.085525, Mass diff 0.086 (799.3 ppm), SMILES CCC1CCCC1(C), Annotation [C8H16-5H]+, Rule of HR True" +109.064788 320.0 "Theoretical m/z 109.064788, Mass diff 0.065 (594.38 ppm), SMILES OC1CCCC(C)C1, Annotation [C7H14O-5H]+, Rule of HR True" +112.088263 15.0 "Theoretical m/z 112.088263, Mass diff 0.088 (788.06 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-2H]+, Rule of HR False" +113.096088 57.0 "Theoretical m/z 113.096088, Mass diff 0.096 (850.34 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O-H]+, Rule of HR True" +115.111738 140.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O+H]+, Rule of HR True" +116.083184 166.0 "Theoretical m/z 116.083184, Mass diff 0.083 (717.1 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2]+, Rule of HR False" +117.091009 922.0 "Theoretical m/z 117.091009, Mass diff 0.091 (777.86 ppm), SMILES O=C(O)CCC(C)C, Annotation [C6H12O2+H]+, Rule of HR True" +119.08553 535.0 "Theoretical m/z 119.08553, Mass diff 0.086 (718.74 ppm), SMILES CCCC1CCCC1(C), Annotation [C9H18-7H]+, Rule of HR True" +121.10118 419.0 "Theoretical m/z 121.10118, Mass diff 0.101 (836.2 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" +124.088268 23.0 "Theoretical m/z 124.088268, Mass diff 0.088 (711.84 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-4H]+, Rule of HR False" +125.096094 51.0 "Theoretical m/z 125.096094, Mass diff 0.096 (768.75 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-3H]+, Rule of HR True" +127.111744 70.0 "Theoretical m/z 127.111744, Mass diff 0.112 (879.87 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O-H]+, Rule of HR True" +128.119569 92.0 "Theoretical m/z 128.119569, Mass diff 0.12 (934.13 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O]+, Rule of HR False" +129.127394 994.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OC1CCC(C)C(C)C1, Annotation [C8H16O+H]+, Rule of HR True" +131.106657 561.0 "Theoretical m/z 131.106657, Mass diff 0.107 (814.18 ppm), SMILES O=C(O)CCC(C)CC, Annotation [C7H14O2+H]+, Rule of HR True" +133.10118 530.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 311.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES CC(C)C1CCCC1(C)(C), Annotation [C10H20-5H]+, Rule of HR True" +138.140295 21.0 "Theoretical m/z 138.140295, Mass diff 0.14 (1016.63 ppm), SMILES CC(C)C1CCCC1(C)(C), Annotation [C10H20-2H]+, Rule of HR False" +139.148121 22.0 "Theoretical m/z 139.148121, Mass diff 0.148 (1065.62 ppm), SMILES CC(C)C1CCCC1(C)(C), Annotation [C10H20-H]+, Rule of HR True" +141.091012 85.0 "Theoretical m/z 141.091012, Mass diff 0.091 (645.48 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2-3H]+, Rule of HR True" +142.098837 102.0 "Theoretical m/z 142.098837, Mass diff 0.099 (696.04 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2-2H]+, Rule of HR False" +143.106662 254.0 "Theoretical m/z 143.106662, Mass diff 0.107 (745.89 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2-H]+, Rule of HR True" +145.122312 617.0 "Theoretical m/z 145.122312, Mass diff 0.122 (843.53 ppm), SMILES O=C(O)CCC(C)CCC, Annotation [C8H16O2+H]+, Rule of HR True" +150.140304 49.0 "Theoretical m/z 150.140304, Mass diff 0.14 (935.36 ppm), SMILES C(C)CCC(CC)C(C)CC, Annotation [C11H23-5H]+, Rule of HR True" +151.148126 54.0 "Theoretical m/z 151.148126, Mass diff 0.148 (980.97 ppm), SMILES CCC1(C)(CCCC1(C(C)C)), Annotation [C11H22-3H]+, Rule of HR True" +153.163776 34.0 "Theoretical m/z 153.163776, Mass diff 0.164 (1070.43 ppm), SMILES CCC1(C)(CCCC1(C(C)C)), Annotation [C11H22-H]+, Rule of HR True" +155.106653 119.0 "Theoretical m/z 155.106653, Mass diff 0.107 (688.08 ppm), SMILES OCCC1CC(O)CCC1(C), Annotation [C9H18O2-3H]+, Rule of HR True" +157.122303 244.0 "Theoretical m/z 157.122303, Mass diff 0.122 (779 ppm), SMILES OCCC1CC(O)CCC1(C), Annotation [C9H18O2-H]+, Rule of HR True" +159.137953 403.0 "Theoretical m/z 159.137953, Mass diff 0.138 (867.63 ppm), SMILES OCCC1CC(O)CCC1(C), Annotation [C9H18O2+H]+, Rule of HR True" +161.132476 343.0 "Theoretical m/z 161.132476, Mass diff 0.132 (822.83 ppm), SMILES CCC1CCC2CCCCC12(C), Annotation [C12H22-5H]+, Rule of HR True" +163.111739 159.0 "Theoretical m/z 163.111739, Mass diff 0.112 (685.52 ppm), SMILES O=CCCC(C)C1CCCC1(C), Annotation [C11H20O-5H]+, Rule of HR True" +165.127389 51.0 "Theoretical m/z 165.127389, Mass diff 0.127 (772.06 ppm), SMILES O=CCCC(C)C1CCCC1(C), Annotation [C11H20O-3H]+, Rule of HR True" +167.143039 42.0 "Theoretical m/z 167.143039, Mass diff 0.143 (856.52 ppm), SMILES O=CCCC(C)C1CCCC1(C), Annotation [C11H20O-H]+, Rule of HR True" +168.187259 66.0 "Theoretical m/z 168.187259, Mass diff 0.187 (1114.64 ppm), SMILES C(C)CCC(C(C)C)C(C)CC, Annotation [C12H25-H]+, Rule of HR True" +169.158689 117.0 "Theoretical m/z 169.158689, Mass diff 0.159 (938.99 ppm), SMILES O=CCCC(C)C1CCCC1(C), Annotation [C11H20O+H]+, Rule of HR True" +171.137953 172.0 "Theoretical m/z 171.137953, Mass diff 0.138 (806.74 ppm), SMILES O=C(O)CCCC1CCCC1(C), Annotation [C10H18O2+H]+, Rule of HR True" +173.153608 343.0 "Theoretical m/z 173.153608, Mass diff 0.154 (887.91 ppm), SMILES OCCCC1(C)(CCC(O)CC1), Annotation [C10H20O2+H]+, Rule of HR True" +175.148131 203.0 "Theoretical m/z 175.148131, Mass diff 0.148 (846.47 ppm), SMILES CC(C)C2CCC1CCCCC12(C), Annotation [C13H24-5H]+, Rule of HR True" +177.127395 127.0 "Theoretical m/z 177.127395, Mass diff 0.127 (719.74 ppm), SMILES O=CCCC(C)C1CCCC1(C)(C), Annotation [C12H22O-5H]+, Rule of HR True" +179.143045 47.0 "Theoretical m/z 179.143045, Mass diff 0.143 (799.13 ppm), SMILES O=CCCC(C)C1CCCC1(C)(C), Annotation [C12H22O-3H]+, Rule of HR True" +181.122308 49.0 "Theoretical m/z 181.122308, Mass diff 0.122 (675.74 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2-3H]+, Rule of HR True" +183.137958 76.0 "Theoretical m/z 183.137958, Mass diff 0.138 (753.87 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2-H]+, Rule of HR True" +185.153608 158.0 "Theoretical m/z 185.153608, Mass diff 0.154 (830.31 ppm), SMILES O=C(O)CCC(C)C1CCCC1(C), Annotation [C11H20O2+H]+, Rule of HR True" +187.169264 112.0 "Theoretical m/z 187.169264, Mass diff 0.169 (905.15 ppm), SMILES OCCC(C)C1(C)(CCC(O)CC1), Annotation [C11H22O2+H]+, Rule of HR True" +189.163772 87.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES CCC(C)C2CCC1CCCCC12(C), Annotation [C14H26-5H]+, Rule of HR True" +191.143035 31.0 "Theoretical m/z 191.143035, Mass diff 0.143 (748.87 ppm), SMILES O=CCCC(C)C1CCCC1(C)(CC), Annotation [C13H24O-5H]+, Rule of HR True" +193.158685 27.0 "Theoretical m/z 193.158685, Mass diff 0.159 (822.2 ppm), SMILES O=CCCC(C)C1CCCC1(C)(CC), Annotation [C13H24O-3H]+, Rule of HR True" +195.137964 49.0 "Theoretical m/z 195.137964, Mass diff 0.138 (707.51 ppm), SMILES OC1CCC2(C)(C(C)CC(O)CC2(C1)), Annotation [C12H22O2-3H]+, Rule of HR True" +197.153614 61.0 "Theoretical m/z 197.153614, Mass diff 0.154 (779.76 ppm), SMILES OC1CCC2(C)(C(C)CC(O)CC2(C1)), Annotation [C12H22O2-H]+, Rule of HR True" +199.169264 183.0 "Theoretical m/z 199.169264, Mass diff 0.169 (850.57 ppm), SMILES OC1CCC2(C)(C(C)CC(O)CC2(C1)), Annotation [C12H22O2+H]+, Rule of HR True" +201.184904 219.0 "Theoretical m/z 201.184904, Mass diff 0.185 (919.92 ppm), SMILES OCCC(CC)C1(C)(CCC(O)CC1), Annotation [C12H24O2+H]+, Rule of HR True" +204.150874 25.0 "Theoretical m/z 204.150874, Mass diff 0.151 (739.58 ppm), SMILES OC(C)CCCCC(C(C)C)C(C)CC, Annotation [C14H29O-9H]+, Rule of HR True" +207.174341 30.0 "Theoretical m/z 207.174341, Mass diff 0.174 (842.22 ppm), SMILES OCC1CCCC2(C)(C(CCC12)C(C)C), Annotation [C14H26O-3H]+, Rule of HR True" +209.153604 52.0 "Theoretical m/z 209.153604, Mass diff 0.154 (734.95 ppm), SMILES OC1CCC2(C)(C(CC)CC(O)CC2(C1)), Annotation [C13H24O2-3H]+, Rule of HR True" +211.169254 66.0 "Theoretical m/z 211.169254, Mass diff 0.169 (802.15 ppm), SMILES OC1CCC2(C)(C(CC)CC(O)CC2(C1)), Annotation [C13H24O2-H]+, Rule of HR True" +213.184904 339.0 "Theoretical m/z 213.184904, Mass diff 0.185 (868.09 ppm), SMILES OC1CCC2(C)(C(CC)CC(O)CC2(C1)), Annotation [C13H24O2+H]+, Rule of HR True" +215.179427 129.0 "Theoretical m/z 215.179427, Mass diff 0.179 (834.55 ppm), SMILES CC3(C)(CCCC1C3(CCC2(C)(CCCC12))), Annotation [C16H28-5H]+, Rule of HR True" +217.158691 75.0 "Theoretical m/z 217.158691, Mass diff 0.159 (731.29 ppm), SMILES O=CCCC(C)C2CCC1CCCCC12(C), Annotation [C15H26O-5H]+, Rule of HR True" +221.189996 15.0 "Theoretical m/z 221.189996, Mass diff 0.19 (859.71 ppm), SMILES OC(C)C1CCCC2(C)(C(CCC12)C(C)C), Annotation [C15H28O-3H]+, Rule of HR True" +223.205646 16.0 "Theoretical m/z 223.205646, Mass diff 0.206 (922.18 ppm), SMILES OC(C)C1CCCC2(C)(C(CCC12)C(C)C), Annotation [C15H28O-H]+, Rule of HR True" +225.221296 30.0 "Theoretical m/z 225.221296, Mass diff 0.221 (983.54 ppm), SMILES OC(C)C1CCCC2(C)(C(CCC12)C(C)C), Annotation [C15H28O+H]+, Rule of HR True" +227.179433 64.0 "Theoretical m/z 227.179433, Mass diff 0.179 (790.45 ppm), SMILES CC1(CCCCC1)C2CCC3(C)(CCCC3(C2)), Annotation [C17H30-7H]+, Rule of HR True" +228.172001 84.0 "Theoretical m/z 228.172001, Mass diff 0.172 (754.39 ppm), SMILES O=C(O)CCC(C)C(CC)CCCCCO, Annotation [C13H25O3-H]+, Rule of HR True" +229.158696 92.0 "Theoretical m/z 229.158696, Mass diff 0.159 (693 ppm), SMILES O=CCCC(C)C1CCC2C(C)CCCC12(C), Annotation [C16H28O-7H]+, Rule of HR True" +233.189986 15.0 "Theoretical m/z 233.189986, Mass diff 0.19 (815.39 ppm), SMILES OC(C)C1CCCC2(C)(C(CCC12)C(C)CC), Annotation [C16H30O-5H]+, Rule of HR True" +235.169259 13.0 "Theoretical m/z 235.169259, Mass diff 0.169 (720.25 ppm), SMILES O=C(O)CCC(C)C2CCC1CCCCC12(C), Annotation [C15H26O2-3H]+, Rule of HR True" +237.184909 13.0 "Theoretical m/z 237.184909, Mass diff 0.185 (780.21 ppm), SMILES O=C(O)CCC(C)C2CCC1CCCCC12(C), Annotation [C15H26O2-H]+, Rule of HR True" +239.20056 38.0 "Theoretical m/z 239.20056, Mass diff 0.201 (839.16 ppm), SMILES O=C(O)CCC(C)C2CCC1CCCCC12(C), Annotation [C15H26O2+H]+, Rule of HR True" +241.195078 30.0 "Theoretical m/z 241.195078, Mass diff 0.195 (809.45 ppm), SMILES CCC(C)C2CCC1CC(CCC12(C))C(C)(C)C, Annotation [C18H34-9H]+, Rule of HR True" +243.210728 163.0 "Theoretical m/z 243.210728, Mass diff 0.211 (867.2 ppm), SMILES CCC(C)C2CCC1CC(CCC12(C))C(C)(C)C, Annotation [C18H34-7H]+, Rule of HR True" +249.1849 12.0 "Theoretical m/z 249.1849, Mass diff 0.185 (742.57 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2CC(C)CCC23), Annotation [C16H28O2-3H]+, Rule of HR True" +251.20055 14.0 "Theoretical m/z 251.20055, Mass diff 0.201 (799 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2CC(C)CCC23), Annotation [C16H28O2-H]+, Rule of HR True" +253.2162 48.0 "Theoretical m/z 253.2162, Mass diff 0.216 (854.54 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2CC(C)CCC23), Annotation [C16H28O2+H]+, Rule of HR True" +255.195478 678.0 "Theoretical m/z 255.195478, Mass diff 0.195 (766.58 ppm), SMILES O=C(O)CCCC1CCC2C(CO)CCCC12(C), Annotation [C15H26O3+H]+, Rule of HR True" +263.200555 13.0 "Theoretical m/z 263.200555, Mass diff 0.201 (762.57 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2C(C)C(C)CCC23), Annotation [C17H30O2-3H]+, Rule of HR True" +265.179834 25.0 "Theoretical m/z 265.179834, Mass diff 0.18 (678.62 ppm), SMILES O=C(O)CCC(C)C1CCC2C(CO)CCCC12(C), Annotation [C16H28O3-3H]+, Rule of HR True" +266.187652 70.0 "Theoretical m/z 266.187652, Mass diff 0.188 (705.46 ppm), SMILES O=C(O)CCC(C)C(CCCCC(O)C)C(C)CC, Annotation [C16H31O3-5H]+, Rule of HR True" +269.211134 13.0 "Theoretical m/z 269.211134, Mass diff 0.211 (784.88 ppm), SMILES O=C(O)CCC(C)C1CCC2C(CO)CCCC12(C), Annotation [C16H28O3+H]+, Rule of HR True" +279.268232 27.0 "Theoretical m/z 279.268232, Mass diff 0.268 (961.41 ppm), SMILES OC1CCC(C)(C)C2CCC3(C)(C(CCC3(C12))C(C)C), Annotation [C19H34O+H]+, Rule of HR True" +281.211109 23.0 "Theoretical m/z 281.211109, Mass diff 0.211 (751.28 ppm), SMILES O=C(O)CCC(C)C1CCC2C(CCCC12(C))C(O)C, Annotation [C17H30O3-H]+, Rule of HR True" +283.226759 23.0 "Theoretical m/z 283.226759, Mass diff 0.227 (801.27 ppm), SMILES O=C(O)CCC(C)C1CCC2C(CCCC12(C))C(O)C, Annotation [C17H30O3+H]+, Rule of HR True" +296.307356 11.0 "Theoretical m/z 296.307356, Mass diff 0.307 (1038.36 ppm), SMILES OC1CCC(C)(CCCC(C)C(CCC)C(C)CC)CC1, Annotation [C20H39O+H]+, Rule of HR True" +297.257664 39.0 "Theoretical m/z 297.257664, Mass diff 0.258 (867.56 ppm), SMILES CCC(C)C2CCC1CC(CCC12(C))C3(C)(CCCCC3(C)), Annotation [C22H40-7H]+, Rule of HR True" +303.268243 15.0 "Theoretical m/z 303.268243, Mass diff 0.268 (885.29 ppm), SMILES OC1CCC(C)(C(C)C1)C3CCC2(C)(C(CCC2(C(C)C))C3), Annotation [C21H38O-3H]+, Rule of HR True" +305.283893 39.0 "Theoretical m/z 305.283893, Mass diff 0.284 (930.8 ppm), SMILES OC1CCC(C)(C(C)C1)C3CCC2(C)(C(CCC2(C(C)C))C3), Annotation [C21H38O-H]+, Rule of HR True" +307.299543 44.0 "Theoretical m/z 307.299543, Mass diff 0.3 (975.71 ppm), SMILES OC1CCC(C)(C(C)C1)C3CCC2(C)(C(CCC2(C(C)C))C3), Annotation [C21H38O+H]+, Rule of HR True" +319.263172 20.0 "Theoretical m/z 319.263172, Mass diff 0.263 (824.99 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2C4CCC(CC)C4(C)(CCC23)), Annotation [C21H36O2-H]+, Rule of HR True" +320.270997 39.0 "Theoretical m/z 320.270997, Mass diff 0.271 (846.87 ppm), SMILES OC1CCC3(C)(C(C1)CC(O)C2C4CCC(CC)C4(C)(CCC23)), Annotation [C21H36O2]+, Rule of HR False" +323.294447 48.0 "Theoretical m/z 323.294447, Mass diff 0.294 (911.6 ppm), SMILES OCC1C(CCC2(C)(C(CCC12)C(C)C))C3(C)(CCC(O)CC3), Annotation [C21H38O2+H]+, Rule of HR True" +339.289381 18.0 "Theoretical m/z 339.289381, Mass diff 0.289 (853.63 ppm), SMILES O=C(O)CCC(C)C2CCC1CC(CCC12(C))C(C)(C)CCCO, Annotation [C21H38O3+H]+, Rule of HR True" +345.278802 42.0 "Theoretical m/z 345.278802, Mass diff 0.279 (808.12 ppm), SMILES O=CCCC(C)C2CCC1CC(CCC12(C))C3(C)(CCC(O)CC3(C)), Annotation [C23H40O2-3H]+, Rule of HR True" +413.378341 90.0 "Theoretical m/z 413.378341, Mass diff 0.378 (0 ppm), Formula C29H49O" +427.393991 15.0 "Theoretical m/z 427.393991, Mass diff 0.393 (0 ppm), Formula C30H51O" +427.989829 317.0 "Theoretical m/z 427.989829, Mass diff -0.011 (0 ppm), Formula C33O2" +431.316135 15.0 "Theoretical m/z 431.316135, Mass diff 0.316 (0 ppm), Formula C27H43O4" + +NAME: M000308_A336003-101-xxx_NA_3385,59_TRUE_VAR5_ALK_Fucosterol (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3385.59 +PRECURSORMZ: 484.884451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C32H56OSi +INCHIKEY: OSELKOCHBMDKEJ-JUGJNGJRSA-N +INCHI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +SMILES: C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 5 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 94 +70.041317 71.0 "Theoretical m/z 70.041317, Mass diff 0.041 (590.25 ppm), SMILES OC(C)CC, Annotation [C4H10O-4H]+, Rule of HR False" +71.049142 80.0 "Theoretical m/z 71.049142, Mass diff 0.049 (692.14 ppm), SMILES OC(C)CC, Annotation [C4H10O-3H]+, Rule of HR True" +76.030754 59.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 168.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 402.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069879 596.0 "Theoretical m/z 81.069879, Mass diff 0.07 (862.7 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-3H]+, Rule of HR True" +83.085529 373.0 "Theoretical m/z 83.085529, Mass diff 0.086 (1030.47 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-H]+, Rule of HR True" +87.116827 12.0 "Theoretical m/z 87.116827, Mass diff 0.117 (1342.84 ppm), SMILES CCCC(C)C, Annotation [C6H14+H]+, Rule of HR True" +89.038579 37.0 "Theoretical m/z 89.038579, Mass diff 0.039 (433.47 ppm), SMILES C1=CC(C)CCC1, Annotation [C7H12-7H]+, Rule of HR True" +91.054227 449.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 412.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.085527 495.0 "Theoretical m/z 95.085527, Mass diff 0.086 (900.28 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.101177 262.0 "Theoretical m/z 97.101177, Mass diff 0.101 (1043.06 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +101.132475 45.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCCC(C)CC, Annotation [C7H16+H]+, Rule of HR True" +103.054227 56.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C1=CC(C)(C)CCC1, Annotation [C8H14-7H]+, Rule of HR True" +105.069877 458.0 "Theoretical m/z 105.069877, Mass diff 0.07 (665.49 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-5H]+, Rule of HR True" +107.04914 395.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-5H]+, Rule of HR True" +109.06479 252.0 "Theoretical m/z 109.06479, Mass diff 0.065 (594.4 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-3H]+, Rule of HR True" +111.116825 94.0 "Theoretical m/z 111.116825, Mass diff 0.117 (1052.48 ppm), SMILES C(=C(CC)C(C)C)C, Annotation [C8H16-H]+, Rule of HR True" +115.111738 81.0 "Theoretical m/z 115.111738, Mass diff 0.112 (971.64 ppm), SMILES OC1CCC(C)CC1, Annotation [C7H14O+H]+, Rule of HR True" +117.069875 152.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C1=CC(C)(C)C(C)CC1, Annotation [C9H16-7H]+, Rule of HR True" +119.085525 452.0 "Theoretical m/z 119.085525, Mass diff 0.086 (718.69 ppm), SMILES C(=C1CCCCC1C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.064788 286.0 "Theoretical m/z 121.064788, Mass diff 0.065 (535.44 ppm), SMILES OC1CC(=CC)CCC1, Annotation [C8H14O-5H]+, Rule of HR True" +123.080438 116.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O-3H]+, Rule of HR True" +127.111738 22.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O+H]+, Rule of HR True" +128.119571 53.0 "Theoretical m/z 128.119571, Mass diff 0.12 (934.15 ppm), SMILES OC(CC)CCC(C)C, Annotation [C8H17O-H]+, Rule of HR True" +129.127394 1000.0 "Theoretical m/z 129.127394, Mass diff 0.127 (987.55 ppm), SMILES OCCC(=CC)C(C)C, Annotation [C8H16O+H]+, Rule of HR True" +132.093358 78.0 "Theoretical m/z 132.093358, Mass diff 0.093 (707.26 ppm), SMILES C(=C)CCCCC(C)CC, Annotation [C10H19-7H]+, Rule of HR True" +133.10118 239.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 145.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES C=C(CCC(C)C)C(C)C, Annotation [C10H20-5H]+, Rule of HR True" +137.096094 67.0 "Theoretical m/z 137.096094, Mass diff 0.096 (701.41 ppm), SMILES OC1CC(=CC)C(C)CC1, Annotation [C9H16O-3H]+, Rule of HR True" +139.148121 44.0 "Theoretical m/z 139.148121, Mass diff 0.148 (1065.62 ppm), SMILES C(=C(CCCC)C(C)C)C, Annotation [C10H20-H]+, Rule of HR True" +141.163771 38.0 "Theoretical m/z 141.163771, Mass diff 0.164 (1161.49 ppm), SMILES C(=C(CCCC)C(C)C)C, Annotation [C10H20+H]+, Rule of HR True" +143.08553 188.0 "Theoretical m/z 143.08553, Mass diff 0.086 (598.11 ppm), SMILES C2=C1CCCCC1C(C)CC2, Annotation [C11H18-7H]+, Rule of HR True" +145.10118 280.0 "Theoretical m/z 145.10118, Mass diff 0.101 (697.79 ppm), SMILES C2=C1CCCCC1(C)CCC2, Annotation [C11H18-5H]+, Rule of HR True" +150.103911 11.0 "Theoretical m/z 150.103911, Mass diff 0.104 (692.74 ppm), SMILES OC(CC=C)CCC(C)CC, Annotation [C10H19O-5H]+, Rule of HR True" +151.148126 26.0 "Theoretical m/z 151.148126, Mass diff 0.148 (980.97 ppm), SMILES C(=C(CCC(C)C)C(C)C)C, Annotation [C11H22-3H]+, Rule of HR True" +153.163776 16.0 "Theoretical m/z 153.163776, Mass diff 0.164 (1070.43 ppm), SMILES C(=C(CCC(C)C)C(C)C)C, Annotation [C11H22-H]+, Rule of HR True" +155.179426 68.0 "Theoretical m/z 155.179426, Mass diff 0.179 (1157.59 ppm), SMILES C(=C(CCC(C)C)C(C)C)C, Annotation [C11H22+H]+, Rule of HR True" +157.10117 110.0 "Theoretical m/z 157.10117, Mass diff 0.101 (644.4 ppm), SMILES C1=CC(C)C2CCC(C)CC2(C1), Annotation [C12H20-7H]+, Rule of HR True" +159.11682 234.0 "Theoretical m/z 159.11682, Mass diff 0.117 (734.72 ppm), SMILES C2=C1CCCCC1(C)C(C)CC2, Annotation [C12H20-5H]+, Rule of HR True" +161.096099 157.0 "Theoretical m/z 161.096099, Mass diff 0.096 (596.89 ppm), SMILES OC2CC1=CCCC(C)C1CC2, Annotation [C11H18O-5H]+, Rule of HR True" +163.111749 67.0 "Theoretical m/z 163.111749, Mass diff 0.112 (685.58 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O-3H]+, Rule of HR True" +165.127399 25.0 "Theoretical m/z 165.127399, Mass diff 0.127 (772.12 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O-H]+, Rule of HR True" +167.143049 14.0 "Theoretical m/z 167.143049, Mass diff 0.143 (856.58 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O+H]+, Rule of HR True" +168.150867 15.0 "Theoretical m/z 168.150867, Mass diff 0.151 (898.02 ppm), SMILES OC(CC=C)CCC(C)CCC, Annotation [C11H21O-H]+, Rule of HR True" +169.195082 65.0 "Theoretical m/z 169.195082, Mass diff 0.195 (1154.33 ppm), SMILES C(=C(CCC(C)CC)C(C)C)C, Annotation [C12H24+H]+, Rule of HR True" +171.116826 81.0 "Theoretical m/z 171.116826, Mass diff 0.117 (683.19 ppm), SMILES C1=CC(C)(C)C2CCC(C)CC2(C1), Annotation [C13H22-7H]+, Rule of HR True" +173.132476 119.0 "Theoretical m/z 173.132476, Mass diff 0.132 (765.76 ppm), SMILES C2=C1CCCCC1(C)C(CC)CC2, Annotation [C13H22-5H]+, Rule of HR True" +175.111739 73.0 "Theoretical m/z 175.111739, Mass diff 0.112 (638.51 ppm), SMILES OC2CC1=CCCC(CC)C1CC2, Annotation [C12H20O-5H]+, Rule of HR True" +177.127389 32.0 "Theoretical m/z 177.127389, Mass diff 0.127 (719.71 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-3H]+, Rule of HR True" +179.143039 16.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-H]+, Rule of HR True" +181.158689 23.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O+H]+, Rule of HR True" +183.210722 33.0 "Theoretical m/z 183.210722, Mass diff 0.211 (1151.49 ppm), SMILES C(=C(CCC(C)CCC)C(C)C)C, Annotation [C13H26+H]+, Rule of HR True" +185.132481 61.0 "Theoretical m/z 185.132481, Mass diff 0.132 (716.12 ppm), SMILES C1=CC(C)(C)C2CCC(C)C(C)C2(C1), Annotation [C14H24-7H]+, Rule of HR True" +187.148131 54.0 "Theoretical m/z 187.148131, Mass diff 0.148 (792.15 ppm), SMILES C1=CC(C)(C)C2CCC(C)C(C)C2(C1), Annotation [C14H24-5H]+, Rule of HR True" +189.163772 48.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES CCC(C)C2CCC1CCCCC12(C), Annotation [C14H26-5H]+, Rule of HR True" +191.143045 23.0 "Theoretical m/z 191.143045, Mass diff 0.143 (748.93 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O-3H]+, Rule of HR True" +193.158695 12.0 "Theoretical m/z 193.158695, Mass diff 0.159 (822.25 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O-H]+, Rule of HR True" +195.174345 21.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O+H]+, Rule of HR True" +196.182173 23.0 "Theoretical m/z 196.182173, Mass diff 0.182 (929.45 ppm), SMILES OC1CC(=CCCCC)C(C)(C)CC1, Annotation [C13H23O+H]+, Rule of HR True" +197.132481 43.0 "Theoretical m/z 197.132481, Mass diff 0.132 (672.49 ppm), SMILES C2=C1CCCCC1C3CCC(C)CC3(C2), Annotation [C15H24-7H]+, Rule of HR True" +199.148131 61.0 "Theoretical m/z 199.148131, Mass diff 0.148 (744.38 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-5H]+, Rule of HR True" +201.163781 46.0 "Theoretical m/z 201.163781, Mass diff 0.164 (814.83 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-3H]+, Rule of HR True" +203.179432 33.0 "Theoretical m/z 203.179432, Mass diff 0.179 (883.9 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-H]+, Rule of HR True" +207.210727 39.0 "Theoretical m/z 207.210727, Mass diff 0.211 (1018.01 ppm), SMILES C=C(CCC(C)C1CCCC1(C))C(C)C, Annotation [C15H28-H]+, Rule of HR True" +211.148122 115.0 "Theoretical m/z 211.148122, Mass diff 0.148 (702 ppm), SMILES C2=C1CCCCC1C3CCC(C)C(C)C3(C2), Annotation [C16H26-7H]+, Rule of HR True" +213.163772 100.0 "Theoretical m/z 213.163772, Mass diff 0.164 (768.88 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-5H]+, Rule of HR True" +215.179422 48.0 "Theoretical m/z 215.179422, Mass diff 0.179 (834.52 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-3H]+, Rule of HR True" +217.195072 41.0 "Theoretical m/z 217.195072, Mass diff 0.195 (898.95 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-H]+, Rule of HR True" +225.163777 26.0 "Theoretical m/z 225.163777, Mass diff 0.164 (727.9 ppm), SMILES C1=C(CC)C(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-7H]+, Rule of HR True" +227.179427 54.0 "Theoretical m/z 227.179427, Mass diff 0.179 (790.43 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-5H]+, Rule of HR True" +229.195077 41.0 "Theoretical m/z 229.195077, Mass diff 0.195 (851.87 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-3H]+, Rule of HR True" +231.174341 18.0 "Theoretical m/z 231.174341, Mass diff 0.174 (754.72 ppm), SMILES OC3CC2=CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H26O-3H]+, Rule of HR True" +239.179427 26.0 "Theoretical m/z 239.179427, Mass diff 0.179 (750.74 ppm), SMILES C2=C1CCCCC1C3CCC4(C)(CCCC4(C3(C2))), Annotation [C18H28-5H]+, Rule of HR True" +241.195083 21.0 "Theoretical m/z 241.195083, Mass diff 0.195 (809.47 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C18H30-5H]+, Rule of HR True" +243.210733 38.0 "Theoretical m/z 243.210733, Mass diff 0.211 (867.21 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C18H30-3H]+, Rule of HR True" +245.189996 12.0 "Theoretical m/z 245.189996, Mass diff 0.19 (775.49 ppm), SMILES OC3CC2=CCC1C(C)C(C)CCC1C2(C)CC3, Annotation [C17H28O-3H]+, Rule of HR True" +253.195073 88.0 "Theoretical m/z 253.195073, Mass diff 0.195 (771.04 ppm), SMILES C1=C(CC)C(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C19H32-7H]+, Rule of HR True" +255.210723 68.0 "Theoretical m/z 255.210723, Mass diff 0.211 (826.36 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)C), Annotation [C19H32-5H]+, Rule of HR True" +257.190002 100.0 "Theoretical m/z 257.190002, Mass diff 0.19 (739.31 ppm), SMILES OCCC3=CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C18H30O-5H]+, Rule of HR True" +267.210723 18.0 "Theoretical m/z 267.210723, Mass diff 0.211 (789.22 ppm), SMILES C2=C1CCCCC1(C)C3CCC4(C)(C(C)CCC4(C3(C2))), Annotation [C20H32-5H]+, Rule of HR True" +271.242029 15.0 "Theoretical m/z 271.242029, Mass diff 0.242 (893.09 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CC), Annotation [C20H34-3H]+, Rule of HR True" +273.221302 19.0 "Theoretical m/z 273.221302, Mass diff 0.221 (810.63 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H30O-H]+, Rule of HR True" +281.226384 155.0 "Theoretical m/z 281.226384, Mass diff 0.226 (805.64 ppm), SMILES C1=C(CC)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)C), Annotation [C21H36-7H]+, Rule of HR True" +296.249859 258.0 "Theoretical m/z 296.249859, Mass diff 0.25 (844.12 ppm), SMILES C(=CCCC(C)C1CCC2C3CC=CC(C)C3(CCC12(C)))C, Annotation [C22H36-4H]+, Rule of HR False" +301.252582 13.0 "Theoretical m/z 301.252582, Mass diff 0.253 (839.14 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(C(CC)CCC12))C3(C)CC4, Annotation [C21H34O-H]+, Rule of HR True" +343.33592 34.0 "Theoretical m/z 343.33592, Mass diff 0.336 (979.36 ppm), SMILES C1=CC(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(=CC)C(C)C), Annotation [C25H42+H]+, Rule of HR True" +353.320276 10.0 "Theoretical m/z 353.320276, Mass diff 0.32 (907.3 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(=CC)C(C)C), Annotation [C26H44-3H]+, Rule of HR True" +355.335926 54.0 "Theoretical m/z 355.335926, Mass diff 0.336 (946.27 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(=CC)C(C)C), Annotation [C26H44-H]+, Rule of HR True" +371.367231 55.0 "Theoretical m/z 371.367231, Mass diff 0.367 (989.84 ppm), SMILES C(=C(CCC(C)C1CCC2C3CC=C(C)C(C)(C)C3(CCC12(C)))C(C)C)C, Annotation [C27H46+H]+, Rule of HR True" +379.335937 40.0 "Theoretical m/z 379.335937, Mass diff 0.336 (886.38 ppm), SMILES C(=C(CCC(C)C1CCC2C3CC=C(CC)C(C)(C)C3(CCC12(C)))C(C)C)C, Annotation [C28H48-5H]+, Rule of HR True" +469.292667 24.0 "Theoretical m/z 469.292667, Mass diff 0.292 (0 ppm), Formula C32H41OSi" +484.410043 40.0 "Theoretical m/z 484.410043, Mass diff 0.409 (0 ppm), Formula C32H56OSi" + +NAME: M000049_A337002-101-xxx_NA_3350,64_TRUE_VAR5_ALK_Raffinose (11TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3350.64 +PRECURSORMZ: 1298.45045142009 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C51H120O16Si11 +INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N +INCHI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 +SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 17 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 72 +71.012755 25.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 34.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 23.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 35.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +80.997103 88.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES OCCOCC, Annotation [C4H10O2-9H]+, Rule of HR True" +85.028403 29.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 13.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 27.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +95.012759 11.0 "Theoretical m/z 95.012759, Mass diff 0.013 (134.3 ppm), SMILES O(COCC)CC, Annotation [C5H12O2-9H]+, Rule of HR True" +97.028409 19.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 18.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCCO, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 48.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCCOCOC, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 558.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 40.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 18.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCCOCOCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.02332 25.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCCOCOCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 25.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 26.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 122.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 20.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.018233 625.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES OC1COC(O)(C)C1(O), Annotation [C5H10O4-5H]+, Rule of HR True" +132.041708 12.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 106.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 14.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018239 23.0 "Theoretical m/z 141.018239, Mass diff 0.018 (129.35 ppm), SMILES OC1COC(OC)(C)C1(O), Annotation [C6H12O4-7H]+, Rule of HR True" +142.026064 23.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1OC(C)C(O)C(O)C1, Annotation [C6H12O4-6H]+, Rule of HR False" +143.033889 87.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1OC(C)C(O)C(O)C1, Annotation [C6H12O4-5H]+, Rule of HR True" +145.049539 28.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +153.075758 16.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 80.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1C(OC(OC)(C)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 94.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC)OC(C)C1(O), Annotation [C7H14O4-5H]+, Rule of HR True" +161.044458 20.0 "Theoretical m/z 161.044458, Mass diff 0.044 (276.14 ppm), SMILES OC1COC(OC)C(O)C1(O), Annotation [C6H12O5-3H]+, Rule of HR True" +163.060108 17.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +169.070661 430.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +173.044448 18.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OC1COC(OCC)C(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.060098 14.0 "Theoretical m/z 175.060098, Mass diff 0.06 (343.42 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-3H]+, Rule of HR True" +177.075748 19.0 "Theoretical m/z 177.075748, Mass diff 0.076 (427.96 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-H]+, Rule of HR True" +183.086317 30.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOC(OC(O)CO)CO, Annotation [C6H14O6+H]+, Rule of HR True" +189.039367 96.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 182.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)(CO)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +199.081236 21.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)C(O)OC(O)(CO)CO, Annotation [C6H14O7+H]+, Rule of HR True" +203.055022 44.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1, Annotation [C8H16O6-5H]+, Rule of HR True" +204.062847 652.0 "Theoretical m/z 204.062847, Mass diff 0.063 (308.08 ppm), SMILES OCC1OC(OCC)C(O)C(O)C1(O), Annotation [C8H16O6-4H]+, Rule of HR False" +207.049936 38.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1(OC(CO)C(O)C1(O))(CO), Annotation [C7H14O7-3H]+, Rule of HR True" +215.055012 29.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OCC(OC1OC(C)C(O)C(O)C1(O))C, Annotation [C9H18O6-7H]+, Rule of HR True" +217.034276 866.0 "Theoretical m/z 217.034276, Mass diff 0.034 (157.95 ppm), SMILES OCC(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C8H16O7-7H]+, Rule of HR True" +220.057751 17.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 35.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +229.091795 41.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)OC(O)(CO)C(O)CO, Annotation [C7H16O8+H]+, Rule of HR True" +230.042106 59.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCC(O)C(OC1OCC(O)C(O)C1(O))C, Annotation [C9H18O7-8H]+, Rule of HR False" +233.065581 15.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)COC1(OC(C)C(O)C1(O))(CO), Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 10.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1(OC(CO)C(O)C1(O))(CO), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 171.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(OC(O)C(O)CO)OC(CO)CO, Annotation [C8H18O8+H]+, Rule of HR True" +246.037025 13.0 "Theoretical m/z 246.037025, Mass diff 0.037 (150.51 ppm), SMILES OCC(O)C(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C9H18O8-8H]+, Rule of HR False" +247.04485 13.0 "Theoretical m/z 247.04485, Mass diff 0.045 (181.58 ppm), SMILES OCC(O)C(O)(OC1OCC(O)C(O)C1(O))C, Annotation [C9H18O8-7H]+, Rule of HR True" +257.123091 46.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCCC(O)C(O)C(OC(O)C(O)CO)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.081242 24.0 "Theoretical m/z 259.081242, Mass diff 0.081 (313.68 ppm), SMILES OC(C)C(O)CCOC1OC(C)C(O)C(O)C1(O), Annotation [C11H22O7-7H]+, Rule of HR True" +271.102369 187.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1(OC(CO)C(O)C1(O))(CO), Annotation [C9H18O9+H]+, Rule of HR True" +289.091796 17.0 "Theoretical m/z 289.091796, Mass diff 0.092 (317.63 ppm), SMILES OC1C(OC(C)C(O)C1(O))OC2(OC(C)C(O)C2(O))(C), Annotation [C12H22O8-5H]+, Rule of HR True" +291.071075 25.0 "Theoretical m/z 291.071075, Mass diff 0.071 (244.24 ppm), SMILES OCC2OC(OC1(OCC(O)C1(O))(C))C(O)C(O)C2(O), Annotation [C11H20O9-5H]+, Rule of HR True" +305.0867 33.0 "Theoretical m/z 305.0867, Mass diff 0.087 (284.26 ppm), SMILES OC2COC(OC1OC(COC)C(O)C(O)C1(O))(C)C2(O), Annotation [C12H22O9-5H]+, Rule of HR True" +317.086705 17.0 "Theoretical m/z 317.086705, Mass diff 0.087 (273.52 ppm), SMILES OC1C(OC(COC)C(O)C1(O))OC2(OC(C)C(O)C2(O))(C), Annotation [C13H24O9-7H]+, Rule of HR True" +319.065984 71.0 "Theoretical m/z 319.065984, Mass diff 0.066 (206.84 ppm), SMILES OCOCC2OC(OC1(OCC(O)C1(O))(C))C(O)C(O)C2(O), Annotation [C12H22O10-7H]+, Rule of HR True" +331.123487 33.0 "Theoretical m/z 331.123487, Mass diff 0.123 (373.07 ppm), SMILES OCC(O)OC1OC(COC(O)C(O)CO)C(O)C(O)C1(O), Annotation [C11H22O11+H]+, Rule of HR True" +360.126221 33.0 "Theoretical m/z 360.126221, Mass diff 0.126 (350.62 ppm), SMILES OCC(O)OC1OC(COC(O)C(O)C(O)CO)C(O)C(O)C1(O), Annotation [C12H24O12]+, Rule of HR False" +361.134046 1000.0 "Theoretical m/z 361.134046, Mass diff 0.134 (371.32 ppm), SMILES OCC(O)OC1OC(COC(O)C(O)C(O)CO)C(O)C(O)C1(O), Annotation [C12H24O12+H]+, Rule of HR True" +364.100023 39.0 "Theoretical m/z 364.100023, Mass diff 0.1 (274.79 ppm), SMILES OCC(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))C, Annotation [C14H26O11-6H]+, Rule of HR False" +436.121141 16.0 "Theoretical m/z 436.121141, Mass diff 0.121 (277.85 ppm), SMILES OC3COC(OCC2OC(OC1(OC(C)C(O)C1(O))(C))C(O)C(O)C2(O))C(O)C3(O), Annotation [C17H30O13-6H]+, Rule of HR False" +437.128966 181.0 "Theoretical m/z 437.128966, Mass diff 0.129 (295.12 ppm), SMILES OC3COC(OCC2OC(OC1(OC(C)C(O)C1(O))(C))C(O)C(O)C2(O))C(O)C3(O), Annotation [C17H30O13-5H]+, Rule of HR True" +440.11607 12.0 "Theoretical m/z 440.11607, Mass diff 0.116 (263.8 ppm), SMILES OCC1(OCC(O)C1(O))(OC3OC(COC2OCC(O)C(O)C2(O))C(O)C(O)C3(O)), Annotation [C16H28O14-4H]+, Rule of HR False" +450.136802 16.0 "Theoretical m/z 450.136802, Mass diff 0.137 (304.01 ppm), SMILES OCCC(O)C(O)C(O)COCC2OC(OC1(OC(C)C(O)C1(O))(C))C(O)C(O)C2(O), Annotation [C18H34O13-8H]+, Rule of HR False" +451.144627 109.0 "Theoretical m/z 451.144627, Mass diff 0.145 (320.68 ppm), SMILES OCCC(O)C(O)C(O)COCC2OC(OC1(OC(C)C(O)C1(O))(C))C(O)C(O)C2(O), Annotation [C18H34O13-7H]+, Rule of HR True" + +NAME: M000183_A338002-101-xxx_NA_3385,83_TRUE_VAR5_ALK_Sitosterol, beta- (1TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3385.83 +PRECURSORMZ: 486.900451420091 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C32H58OSi +INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N +INCHI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 +SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 11 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 96 +71.049142 298.0 "Theoretical m/z 71.049142, Mass diff 0.049 (692.14 ppm), SMILES OC(C)CC, Annotation [C4H10O-3H]+, Rule of HR True" +76.030754 45.0 "Theoretical m/z 76.030754, Mass diff 0.031 (404.65 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-8H]+, Rule of HR False" +77.038579 101.0 "Theoretical m/z 77.038579, Mass diff 0.039 (501.02 ppm), SMILES C(=CC(C)C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.054229 266.0 "Theoretical m/z 79.054229, Mass diff 0.054 (686.44 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" +81.069877 434.0 "Theoretical m/z 81.069877, Mass diff 0.07 (862.68 ppm), SMILES CCC(C)CC, Annotation [C6H14-5H]+, Rule of HR True" +83.085527 150.0 "Theoretical m/z 83.085527, Mass diff 0.086 (1030.44 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-3H]+, Rule of HR True" +85.101177 239.0 "Theoretical m/z 85.101177, Mass diff 0.101 (1190.32 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" +89.038579 28.0 "Theoretical m/z 89.038579, Mass diff 0.039 (433.47 ppm), SMILES C1=CC(C)CCC1, Annotation [C7H12-7H]+, Rule of HR True" +91.054227 308.0 "Theoretical m/z 91.054227, Mass diff 0.054 (595.9 ppm), SMILES C(=C(C)C(C)C)C, Annotation [C7H14-7H]+, Rule of HR True" +93.069877 284.0 "Theoretical m/z 93.069877, Mass diff 0.07 (751.36 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" +95.085525 442.0 "Theoretical m/z 95.085525, Mass diff 0.086 (900.26 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +99.116825 58.0 "Theoretical m/z 99.116825, Mass diff 0.117 (1180.05 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-H]+, Rule of HR True" +101.132475 37.0 "Theoretical m/z 101.132475, Mass diff 0.132 (1311.63 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16+H]+, Rule of HR True" +103.054227 38.0 "Theoretical m/z 103.054227, Mass diff 0.054 (526.47 ppm), SMILES C1=CC(C)(C)CCC1, Annotation [C8H14-7H]+, Rule of HR True" +105.069877 346.0 "Theoretical m/z 105.069877, Mass diff 0.07 (665.49 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-5H]+, Rule of HR True" +107.04914 344.0 "Theoretical m/z 107.04914, Mass diff 0.049 (459.25 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-5H]+, Rule of HR True" +109.06479 221.0 "Theoretical m/z 109.06479, Mass diff 0.065 (594.4 ppm), SMILES OC1CC(=C)CCC1, Annotation [C7H12O-3H]+, Rule of HR True" +111.11683 98.0 "Theoretical m/z 111.11683, Mass diff 0.117 (1052.52 ppm), SMILES CCCCCC(C)C, Annotation [C8H18-3H]+, Rule of HR True" +115.14813 58.0 "Theoretical m/z 115.14813, Mass diff 0.148 (1288.09 ppm), SMILES CCC(CC)C(C)C, Annotation [C8H18+H]+, Rule of HR True" +117.069875 131.0 "Theoretical m/z 117.069875, Mass diff 0.07 (597.22 ppm), SMILES C1=CC(C)(C)C(C)CC1, Annotation [C9H16-7H]+, Rule of HR True" +119.085525 339.0 "Theoretical m/z 119.085525, Mass diff 0.086 (718.69 ppm), SMILES C(=C1CCCCC1C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.064788 324.0 "Theoretical m/z 121.064788, Mass diff 0.065 (535.44 ppm), SMILES OC1CC(=CC)CCC1, Annotation [C8H14O-5H]+, Rule of HR True" +123.080438 100.0 "Theoretical m/z 123.080438, Mass diff 0.08 (653.97 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O-3H]+, Rule of HR True" +125.096088 43.0 "Theoretical m/z 125.096088, Mass diff 0.096 (768.7 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O-H]+, Rule of HR True" +127.111738 24.0 "Theoretical m/z 127.111738, Mass diff 0.112 (879.83 ppm), SMILES OC1CC(=C)C(C)CC1, Annotation [C8H14O+H]+, Rule of HR True" +129.163771 1000.0 "Theoretical m/z 129.163771, Mass diff 0.164 (1269.54 ppm), SMILES CCCCC(C)C(C)C, Annotation [C9H20+H]+, Rule of HR True" +132.093355 63.0 "Theoretical m/z 132.093355, Mass diff 0.093 (707.24 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False" +133.10118 222.0 "Theoretical m/z 133.10118, Mass diff 0.101 (760.75 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" +135.11682 150.0 "Theoretical m/z 135.11682, Mass diff 0.117 (865.34 ppm), SMILES CCC(C)C1CCCC1(C), Annotation [C10H20-5H]+, Rule of HR True" +137.096094 51.0 "Theoretical m/z 137.096094, Mass diff 0.096 (701.41 ppm), SMILES OC1CC(=CC)C(C)CC1, Annotation [C9H16O-3H]+, Rule of HR True" +139.111744 21.0 "Theoretical m/z 139.111744, Mass diff 0.112 (803.91 ppm), SMILES OC1CC(=CC)C(C)CC1, Annotation [C9H16O-H]+, Rule of HR True" +141.163776 29.0 "Theoretical m/z 141.163776, Mass diff 0.164 (1161.53 ppm), SMILES CCCCC(CC)C(C)C, Annotation [C10H22-H]+, Rule of HR True" +143.179426 179.0 "Theoretical m/z 143.179426, Mass diff 0.179 (1254.73 ppm), SMILES CCCCC(CC)C(C)C, Annotation [C10H22+H]+, Rule of HR True" +145.10118 317.0 "Theoretical m/z 145.10118, Mass diff 0.101 (697.79 ppm), SMILES C2=C1CCCCC1(C)CCC2, Annotation [C11H18-5H]+, Rule of HR True" +150.103919 15.0 "Theoretical m/z 150.103919, Mass diff 0.104 (692.79 ppm), SMILES OC2CC1=CCCCC1CC2, Annotation [C10H16O-2H]+, Rule of HR False" +151.111744 33.0 "Theoretical m/z 151.111744, Mass diff 0.112 (740.02 ppm), SMILES OC2CC1=CCCCC1CC2, Annotation [C10H16O-H]+, Rule of HR True" +153.163781 14.0 "Theoretical m/z 153.163781, Mass diff 0.164 (1070.47 ppm), SMILES CCC(CCC(C)C)C(C)C, Annotation [C11H24-3H]+, Rule of HR True" +155.179432 80.0 "Theoretical m/z 155.179432, Mass diff 0.179 (1157.62 ppm), SMILES CCC(CCC(C)C)C(C)C, Annotation [C11H24-H]+, Rule of HR True" +157.195082 85.0 "Theoretical m/z 157.195082, Mass diff 0.195 (1242.56 ppm), SMILES CCC(CCC(C)C)C(C)C, Annotation [C11H24+H]+, Rule of HR True" +159.11682 214.0 "Theoretical m/z 159.11682, Mass diff 0.117 (734.72 ppm), SMILES C2=C1CCCCC1(C)C(C)CC2, Annotation [C12H20-5H]+, Rule of HR True" +161.096099 161.0 "Theoretical m/z 161.096099, Mass diff 0.096 (596.89 ppm), SMILES OC2CC1=CCCC(C)C1CC2, Annotation [C11H18O-5H]+, Rule of HR True" +163.111749 122.0 "Theoretical m/z 163.111749, Mass diff 0.112 (685.58 ppm), SMILES OC2CC1=CCCCC1(C)CC2, Annotation [C11H18O-3H]+, Rule of HR True" +168.187247 12.0 "Theoretical m/z 168.187247, Mass diff 0.187 (1114.56 ppm), SMILES CCC(C)CCC(CC)C(C)C, Annotation [C12H26-2H]+, Rule of HR False" +169.195072 33.0 "Theoretical m/z 169.195072, Mass diff 0.195 (1154.27 ppm), SMILES CCC(C)CCC(CC)C(C)C, Annotation [C12H26-H]+, Rule of HR True" +171.210722 56.0 "Theoretical m/z 171.210722, Mass diff 0.211 (1232.29 ppm), SMILES CCC(C)CCC(CC)C(C)C, Annotation [C12H26+H]+, Rule of HR True" +173.132476 117.0 "Theoretical m/z 173.132476, Mass diff 0.132 (765.76 ppm), SMILES C2=C1CCCCC1(C)C(CC)CC2, Annotation [C13H22-5H]+, Rule of HR True" +175.111739 66.0 "Theoretical m/z 175.111739, Mass diff 0.112 (638.51 ppm), SMILES OC2CC1=CCCC(CC)C1CC2, Annotation [C12H20O-5H]+, Rule of HR True" +177.127389 61.0 "Theoretical m/z 177.127389, Mass diff 0.127 (719.71 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-3H]+, Rule of HR True" +179.143039 20.0 "Theoretical m/z 179.143039, Mass diff 0.143 (799.1 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O-H]+, Rule of HR True" +181.158689 22.0 "Theoretical m/z 181.158689, Mass diff 0.159 (876.74 ppm), SMILES OC2CC1=CCCC(C)C1(C)CC2, Annotation [C12H20O+H]+, Rule of HR True" +183.210727 18.0 "Theoretical m/z 183.210727, Mass diff 0.211 (1151.52 ppm), SMILES CCCC(C)CCC(CC)C(C)C, Annotation [C13H28-H]+, Rule of HR True" +185.226377 48.0 "Theoretical m/z 185.226377, Mass diff 0.226 (1223.66 ppm), SMILES CCCC(C)CCC(CC)C(C)C, Annotation [C13H28+H]+, Rule of HR True" +187.148131 36.0 "Theoretical m/z 187.148131, Mass diff 0.148 (792.15 ppm), SMILES C1=CC(C)(C)C2CCC(C)C(C)C2(C1), Annotation [C14H24-5H]+, Rule of HR True" +189.163772 54.0 "Theoretical m/z 189.163772, Mass diff 0.164 (866.52 ppm), SMILES CCC(C)C2CCC1CCCCC12(C), Annotation [C14H26-5H]+, Rule of HR True" +191.143045 27.0 "Theoretical m/z 191.143045, Mass diff 0.143 (748.93 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O-3H]+, Rule of HR True" +193.158695 15.0 "Theoretical m/z 193.158695, Mass diff 0.159 (822.25 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O-H]+, Rule of HR True" +195.174345 14.0 "Theoretical m/z 195.174345, Mass diff 0.174 (894.08 ppm), SMILES OC2CC1=CCCC(CC)C1(C)CC2, Annotation [C13H22O+H]+, Rule of HR True" +196.218552 15.0 "Theoretical m/z 196.218552, Mass diff 0.219 (1115.06 ppm), SMILES CC(C)CCCC(C)C1CCCC1(C), Annotation [C14H28]+, Rule of HR False" +197.226377 24.0 "Theoretical m/z 197.226377, Mass diff 0.226 (1149.12 ppm), SMILES CC(C)CCCC(C)C1CCCC1(C), Annotation [C14H28+H]+, Rule of HR True" +199.148131 49.0 "Theoretical m/z 199.148131, Mass diff 0.148 (744.38 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-5H]+, Rule of HR True" +201.163781 43.0 "Theoretical m/z 201.163781, Mass diff 0.164 (814.83 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-3H]+, Rule of HR True" +203.179432 68.0 "Theoretical m/z 203.179432, Mass diff 0.179 (883.9 ppm), SMILES C1=CC(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C15H24-H]+, Rule of HR True" +207.210727 18.0 "Theoretical m/z 207.210727, Mass diff 0.211 (1018.01 ppm), SMILES CCC(C)C1CCC2C(C)CCCC12(C), Annotation [C15H28-H]+, Rule of HR True" +213.163772 98.0 "Theoretical m/z 213.163772, Mass diff 0.164 (768.88 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-5H]+, Rule of HR True" +215.179422 50.0 "Theoretical m/z 215.179422, Mass diff 0.179 (834.52 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-3H]+, Rule of HR True" +217.195072 72.0 "Theoretical m/z 217.195072, Mass diff 0.195 (898.95 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C16H26-H]+, Rule of HR True" +221.226373 17.0 "Theoretical m/z 221.226373, Mass diff 0.226 (1024.31 ppm), SMILES CCC(CCC(C)C1CCCC1(C))C(C)C, Annotation [C16H32-3H]+, Rule of HR True" +227.179427 24.0 "Theoretical m/z 227.179427, Mass diff 0.179 (790.43 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-5H]+, Rule of HR True" +229.195077 27.0 "Theoretical m/z 229.195077, Mass diff 0.195 (851.87 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(CCCC3(C2(C1))), Annotation [C17H28-3H]+, Rule of HR True" +231.174341 16.0 "Theoretical m/z 231.174341, Mass diff 0.174 (754.72 ppm), SMILES OC3CC2=CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H26O-3H]+, Rule of HR True" +233.189991 19.0 "Theoretical m/z 233.189991, Mass diff 0.19 (815.41 ppm), SMILES OC3CC2=CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H26O-H]+, Rule of HR True" +239.273329 10.0 "Theoretical m/z 239.273329, Mass diff 0.273 (1143.63 ppm), SMILES CCC(CCC(C)C1CCCC1(C)(C))C(C)C, Annotation [C17H34+H]+, Rule of HR True" +241.195083 20.0 "Theoretical m/z 241.195083, Mass diff 0.195 (809.47 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CC)CCC3(C2(C1))), Annotation [C18H30-5H]+, Rule of HR True" +245.189996 27.0 "Theoretical m/z 245.189996, Mass diff 0.19 (775.49 ppm), SMILES OC3CC2=CCC1C(C)C(C)CCC1C2(C)CC3, Annotation [C17H28O-3H]+, Rule of HR True" +247.205646 29.0 "Theoretical m/z 247.205646, Mass diff 0.206 (832.58 ppm), SMILES OC3CC2=CCC1C(C)C(C)CCC1C2(C)CC3, Annotation [C17H28O-H]+, Rule of HR True" +253.288984 15.0 "Theoretical m/z 253.288984, Mass diff 0.289 (1142.23 ppm), SMILES CCC(CCC(C)C1CCCC1(C)(CC))C(C)C, Annotation [C18H36+H]+, Rule of HR True" +255.210723 139.0 "Theoretical m/z 255.210723, Mass diff 0.211 (826.36 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)C), Annotation [C19H32-5H]+, Rule of HR True" +259.205652 31.0 "Theoretical m/z 259.205652, Mass diff 0.206 (794.02 ppm), SMILES OCCC3=CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C18H30O-3H]+, Rule of HR True" +261.221302 29.0 "Theoretical m/z 261.221302, Mass diff 0.221 (847.9 ppm), SMILES OCCC3=CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C18H30O-H]+, Rule of HR True" +273.221302 19.0 "Theoretical m/z 273.221302, Mass diff 0.221 (810.63 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H30O-H]+, Rule of HR True" +275.236952 89.0 "Theoretical m/z 275.236952, Mass diff 0.237 (861.64 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H30O+H]+, Rule of HR True" +283.242034 16.0 "Theoretical m/z 283.242034, Mass diff 0.242 (855.24 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CC), Annotation [C21H36-5H]+, Rule of HR True" +287.236932 22.0 "Theoretical m/z 287.236932, Mass diff 0.237 (825.55 ppm), SMILES OCCC3=CCC1C(CCC2(C)(C(CC)CCC12))C3(C)C, Annotation [C20H34O-3H]+, Rule of HR True" +301.252582 15.0 "Theoretical m/z 301.252582, Mass diff 0.253 (839.14 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(C(CC)CCC12))C3(C)CC4, Annotation [C21H34O-H]+, Rule of HR True" +303.268232 31.0 "Theoretical m/z 303.268232, Mass diff 0.268 (885.26 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(C(CC)CCC12))C3(C)CC4, Annotation [C21H34O+H]+, Rule of HR True" +329.283893 32.0 "Theoretical m/z 329.283893, Mass diff 0.284 (862.9 ppm), SMILES OC4CC3=CCC1C(CCC2(C)(C(CCC12)C(C)CC))C3(C)CC4, Annotation [C23H38O-H]+, Rule of HR True" +341.320276 10.0 "Theoretical m/z 341.320276, Mass diff 0.32 (939.22 ppm), SMILES C1=CC(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C25H44-3H]+, Rule of HR True" +353.320281 12.0 "Theoretical m/z 353.320281, Mass diff 0.32 (907.31 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(C)C(C)C), Annotation [C26H46-5H]+, Rule of HR True" +355.335931 30.0 "Theoretical m/z 355.335931, Mass diff 0.336 (946.28 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C26H46-3H]+, Rule of HR True" +356.343756 96.0 "Theoretical m/z 356.343756, Mass diff 0.344 (965.61 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C26H46-2H]+, Rule of HR False" +357.351581 365.0 "Theoretical m/z 357.351581, Mass diff 0.352 (984.82 ppm), SMILES C1=CC(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C26H46-H]+, Rule of HR True" +367.335937 16.0 "Theoretical m/z 367.335937, Mass diff 0.336 (915.36 ppm), SMILES C1=C(CC)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(C)C(C)C), Annotation [C27H48-5H]+, Rule of HR True" +368.343762 21.0 "Theoretical m/z 368.343762, Mass diff 0.344 (934.13 ppm), SMILES C1=C(C)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C27H48-4H]+, Rule of HR False" +381.351592 168.0 "Theoretical m/z 381.351592, Mass diff 0.352 (922.81 ppm), SMILES C1=C(CC)C(C)(C)C2CCC3(C)(C(CCC3(C2(C1)))C(C)CCC(CC)C(C)C), Annotation [C28H50-5H]+, Rule of HR True" +471.308318 48.0 "Theoretical m/z 471.308318, Mass diff 0.308 (0 ppm), Formula C32H43OSi" +486.425693 151.0 "Theoretical m/z 486.425693, Mass diff 0.425 (0 ppm), Formula C32H58OSi" + +NAME: M000814_A340003-101-xxx_NA_3361,26_TRUE_VAR5_ALK_Kestose, 1- (11TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3361.26 +PRECURSORMZ: 1298.45045142009 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C51H120O16Si11 +INCHIKEY: VAWYEUIPHLMNNF-CMCDSJAFSA-N +INCHI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11?,12+,13-,14+,15+,16-,17-,18+/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H](C([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 67 +71.012755 39.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +76.051881 28.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 28.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +79.038969 17.0 "Theoretical m/z 79.038969, Mass diff 0.039 (493.28 ppm), SMILES OCC(O)O, Annotation [C2H6O3+H]+, Rule of HR True" +81.03404 62.0 "Theoretical m/z 81.03404, Mass diff 0.033 (0 ppm), Formula C5H5O" +83.012753 27.0 "Theoretical m/z 83.012753, Mass diff 0.013 (153.65 ppm), SMILES OCCOCC, Annotation [C4H10O2-7H]+, Rule of HR True" +85.028403 40.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 13.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 29.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +97.028409 18.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 25.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCC(O)OCC, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 40.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 552.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 33.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.008219 15.0 "Theoretical m/z 111.008219, Mass diff 0.008 (0 ppm), Formula C5H3O3" +113.023322 32.0 "Theoretical m/z 113.023322, Mass diff 0.023 (206.39 ppm), SMILES OC1COC(C)C1(O), Annotation [C5H10O3-5H]+, Rule of HR True" +115.03897 25.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +117.018233 112.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +127.03897 26.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.018233 432.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES OC1OC(C)C(O)C1(O), Annotation [C5H10O4-5H]+, Rule of HR True" +132.041708 10.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 94.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 11.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018239 24.0 "Theoretical m/z 141.018239, Mass diff 0.018 (129.35 ppm), SMILES OC1C(OC)OC(C)C1(O), Annotation [C6H12O4-7H]+, Rule of HR True" +142.026064 37.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1C(OC(O)(C)C1(O))C, Annotation [C6H12O4-6H]+, Rule of HR False" +143.033889 80.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OC1C(OC(O)(C)C1(O))C, Annotation [C6H12O4-5H]+, Rule of HR True" +145.049539 30.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +153.075758 14.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 59.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1C(OC(OC)(C)C1(O))C, Annotation [C7H14O4-7H]+, Rule of HR True" +157.013158 85.0 "Theoretical m/z 157.013158, Mass diff 0.013 (83.81 ppm), SMILES OCOC1OC(C)C(O)C1(O), Annotation [C6H12O5-7H]+, Rule of HR True" +163.060108 13.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +167.091398 10.0 "Theoretical m/z 167.091398, Mass diff 0.091 (547.29 ppm), SMILES OCCC(O)C(O)C(O)CO, Annotation [C6H14O5+H]+, Rule of HR True" +169.013698 396.0 "Theoretical m/z 169.013698, Mass diff 0.013 (0 ppm), Formula C7H5O5" +173.044448 25.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OCCOC1OC(C)C(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.060098 11.0 "Theoretical m/z 175.060098, Mass diff 0.06 (343.42 ppm), SMILES OCC1(OC)(OC(C)C(O)C1(O)), Annotation [C7H14O5-3H]+, Rule of HR True" +177.039361 17.0 "Theoretical m/z 177.039361, Mass diff 0.039 (222.38 ppm), SMILES OCC1OC(O)(CO)C(O)C1(O), Annotation [C6H12O6-3H]+, Rule of HR True" +181.070661 10.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6+H]+, Rule of HR True" +183.029348 38.0 "Theoretical m/z 183.029348, Mass diff 0.029 (0 ppm), Formula C8H7O5" +185.044453 22.0 "Theoretical m/z 185.044453, Mass diff 0.044 (240.29 ppm), SMILES OCCOC1(OC(C)C(O)C1(O))(C), Annotation [C8H16O5-7H]+, Rule of HR True" +189.039367 73.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCC(O)OC1OC(C)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 138.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC(O)OC1OC(C)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +199.075905 19.0 "Theoretical m/z 199.075905, Mass diff 0.075 (0 ppm), Formula C13H11O2" +203.055022 26.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCC(O)COC1OC(C)C(O)C1(O), Annotation [C8H16O6-5H]+, Rule of HR True" +204.062847 76.0 "Theoretical m/z 204.062847, Mass diff 0.063 (308.08 ppm), SMILES OCC(O)COC1OC(C)C(O)C1(O), Annotation [C8H16O6-4H]+, Rule of HR False" +207.086322 22.0 "Theoretical m/z 207.086322, Mass diff 0.086 (417.02 ppm), SMILES OCC(O)COC1OC(C)C(O)C1(O), Annotation [C8H16O6-H]+, Rule of HR True" +215.055012 32.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OCCCOC1(OC(C)C(O)C1(O))(CO), Annotation [C9H18O6-7H]+, Rule of HR True" +217.034276 1000.0 "Theoretical m/z 217.034276, Mass diff 0.034 (157.95 ppm), SMILES OCC(O)C(O)OC1OC(C)C(O)C1(O), Annotation [C8H16O7-7H]+, Rule of HR True" +220.057751 19.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCC(O)C(O)OC1OC(C)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 26.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCC(O)C(O)OC1OC(C)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +229.034281 37.0 "Theoretical m/z 229.034281, Mass diff 0.034 (149.7 ppm), SMILES OCC1(OCC(O)OC)(OC(C)C(O)C1(O)), Annotation [C9H18O7-9H]+, Rule of HR True" +230.042106 115.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCC(O)C(O)COC1OC(C)C(O)C1(O), Annotation [C9H18O7-8H]+, Rule of HR False" +233.065581 21.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCC(O)C(O)COC1OC(C)C(O)C1(O), Annotation [C9H18O7-5H]+, Rule of HR True" +243.049937 118.0 "Theoretical m/z 243.049937, Mass diff 0.05 (205.5 ppm), SMILES OCCOCCOC1(OC(C)C(O)C1(O))(CO), Annotation [C10H20O7-9H]+, Rule of HR True" +245.065587 36.0 "Theoretical m/z 245.065587, Mass diff 0.066 (267.7 ppm), SMILES OCC1OC(OCCOCC)(CO)C(O)C1(O), Annotation [C10H20O7-7H]+, Rule of HR True" +247.04485 12.0 "Theoretical m/z 247.04485, Mass diff 0.045 (181.58 ppm), SMILES OCC(O)C(O)C(O)OC1OC(C)C(O)C1(O), Annotation [C9H18O8-7H]+, Rule of HR True" +257.044998 48.0 "Theoretical m/z 257.044998, Mass diff 0.044 (0 ppm), Formula C14H9O5" +259.04484 23.0 "Theoretical m/z 259.04484, Mass diff 0.045 (173.13 ppm), SMILES OCCOC(O)COC1(OC(C)C(O)C1(O))(CO), Annotation [C10H20O8-9H]+, Rule of HR True" +271.102369 166.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)C(O)OC1OC(CO)C(O)C1(O), Annotation [C9H18O9+H]+, Rule of HR True" +291.071075 12.0 "Theoretical m/z 291.071075, Mass diff 0.071 (244.24 ppm), SMILES OCC2(OCC1(O)(OCC(O)C1(O)))(OC(C)C(O)C2(O)), Annotation [C11H20O9-5H]+, Rule of HR True" +305.0867 18.0 "Theoretical m/z 305.0867, Mass diff 0.087 (284.26 ppm), SMILES OCC2(OCC1(O)(OC(C)C(O)C1(O)))(OC(C)C(O)C2(O)), Annotation [C12H22O9-5H]+, Rule of HR True" +319.102355 42.0 "Theoretical m/z 319.102355, Mass diff 0.102 (320.86 ppm), SMILES OCC2(OCC1(OC)(OC(C)C(O)C1(O)))(OC(C)C(O)C2(O)), Annotation [C13H24O9-5H]+, Rule of HR True" +331.123487 24.0 "Theoretical m/z 331.123487, Mass diff 0.123 (373.07 ppm), SMILES OCC(O)C(O)OC(O)COC1(OC(CO)C(O)C1(O))(CO), Annotation [C11H22O11+H]+, Rule of HR True" +360.126221 10.0 "Theoretical m/z 360.126221, Mass diff 0.126 (350.62 ppm), SMILES OCC(O)C(O)C(O)OC(O)COC1(OC(CO)C(O)C1(O))(CO), Annotation [C12H24O12]+, Rule of HR False" +361.134046 575.0 "Theoretical m/z 361.134046, Mass diff 0.134 (371.32 ppm), SMILES OCC(O)C(O)C(O)OC(O)COC1(OC(CO)C(O)C1(O))(CO), Annotation [C12H24O12+H]+, Rule of HR True" +364.100023 26.0 "Theoretical m/z 364.100023, Mass diff 0.1 (274.79 ppm), SMILES OCCOC1(OC(C)C(O)C1(O))(COC2(OC(CO)C(O)C2(O))(CO)), Annotation [C14H26O11-6H]+, Rule of HR False" +437.128966 96.0 "Theoretical m/z 437.128966, Mass diff 0.129 (295.12 ppm), SMILES OCC3(OCC2(OC1OCC(O)C(O)C1(O))(OC(C)C(O)C2(O)))(OC(C)C(O)C3(O)), Annotation [C17H30O13-5H]+, Rule of HR True" +451.144627 83.0 "Theoretical m/z 451.144627, Mass diff 0.145 (320.68 ppm), SMILES OCCC(O)C(O)C(O)COC1(OC(C)C(O)C1(O))(COC2(OC(C)C(O)C2(O))(CO)), Annotation [C18H34O13-7H]+, Rule of HR True" + +NAME: M000815_A341001-101-xxx_NA_3381,36_PRED_VAR5_ALK_Kestose, 6- (11TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3381.36 +PRECURSORMZ: 1298.45045142009 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C51H120O16Si11 +INCHIKEY: ODEHMIGXGLNAKK-OESPXIITSA-N +INCHI: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 +SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 2 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 29 +103.038972 137.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +117.018233 32.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +129.018233 134.0 "Theoretical m/z 129.018233, Mass diff 0.018 (141.34 ppm), SMILES OC1COC(O)(C)C1(O), Annotation [C5H10O4-5H]+, Rule of HR True" +142.026064 14.0 "Theoretical m/z 142.026064, Mass diff 0.026 (183.55 ppm), SMILES OC1C(OC(O)(C)C1(O))C, Annotation [C6H12O4-6H]+, Rule of HR False" +155.033879 19.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1COC(OCC)(C)C1(O), Annotation [C7H14O4-7H]+, Rule of HR True" +157.013158 21.0 "Theoretical m/z 157.013158, Mass diff 0.013 (83.81 ppm), SMILES OCOC1(OCC(O)C1(O))(C), Annotation [C6H12O5-7H]+, Rule of HR True" +169.070661 115.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +189.039367 31.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 58.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +204.062847 41.0 "Theoretical m/z 204.062847, Mass diff 0.063 (308.08 ppm), SMILES OCC1OC(OCC)(CO)C(O)C1(O), Annotation [C8H16O6-4H]+, Rule of HR False" +207.086322 15.0 "Theoretical m/z 207.086322, Mass diff 0.086 (417.02 ppm), SMILES OCC1OC(OCC)(CO)C(O)C1(O), Annotation [C8H16O6-H]+, Rule of HR True" +215.055012 29.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OCC(O)CCOC1(OCC(O)C1(O))(C), Annotation [C9H18O6-7H]+, Rule of HR True" +217.070663 763.0 "Theoretical m/z 217.070663, Mass diff 0.071 (325.63 ppm), SMILES OCCCOC1(OC(C)C(O)C1(O))(CO), Annotation [C9H18O6-5H]+, Rule of HR True" +220.057751 15.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +229.091795 21.0 "Theoretical m/z 229.091795, Mass diff 0.092 (400.85 ppm), SMILES OCC(O)C(O)C(O)OC(O)(CO)CO, Annotation [C7H16O8+H]+, Rule of HR True" +230.042106 70.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCC(O)C(O)COC1(OCC(O)C1(O))(C), Annotation [C9H18O7-8H]+, Rule of HR False" +243.10745 71.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCCOC(OC(O)(CO)CO)C(O)CO, Annotation [C8H18O8+H]+, Rule of HR True" +245.065587 22.0 "Theoretical m/z 245.065587, Mass diff 0.066 (267.7 ppm), SMILES OCCOCCOC1(OC(C)C(O)C1(O))(CO), Annotation [C10H20O7-7H]+, Rule of HR True" +257.123091 30.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCC(OCC(O)C(O)CO)OC(CO)CO, Annotation [C9H20O8+H]+, Rule of HR True" +271.102369 139.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC1OC(OC(O)(CO)CO)C(O)C(O)C1(O), Annotation [C9H18O9+H]+, Rule of HR True" +281.086725 11.0 "Theoretical m/z 281.086725, Mass diff 0.087 (308.63 ppm), SMILES OCC(O)C(O)COC1(OC(CO)C(O)C1(O))(CO), Annotation [C10H20O9-3H]+, Rule of HR True" +305.0867 20.0 "Theoretical m/z 305.0867, Mass diff 0.087 (284.26 ppm), SMILES OCC2(O)(OC(COC1(OC(C)C(O)C1(O))(C))C(O)C2(O)), Annotation [C12H22O9-5H]+, Rule of HR True" +319.102355 38.0 "Theoretical m/z 319.102355, Mass diff 0.102 (320.86 ppm), SMILES OCC2(OC)(OC(COC1(OC(C)C(O)C1(O))(C))C(O)C2(O)), Annotation [C13H24O9-5H]+, Rule of HR True" +331.123487 22.0 "Theoretical m/z 331.123487, Mass diff 0.123 (373.07 ppm), SMILES OCC(O)OCC1OC(OC(O)C(O)CO)(CO)C(O)C1(O), Annotation [C11H22O11+H]+, Rule of HR True" +361.134046 1000.0 "Theoretical m/z 361.134046, Mass diff 0.134 (371.32 ppm), SMILES OCC(O)OCC1OC(OC(O)C(O)C(O)CO)(CO)C(O)C1(O), Annotation [C12H24O12+H]+, Rule of HR True" +364.100023 32.0 "Theoretical m/z 364.100023, Mass diff 0.1 (274.79 ppm), SMILES OCCOC2(OC(COC1(OC(C)C(O)C1(O))(CO))C(O)C2(O))(CO), Annotation [C14H26O11-6H]+, Rule of HR False" +437.128966 60.0 "Theoretical m/z 437.128966, Mass diff 0.129 (295.12 ppm), SMILES OCC3(OC1OCC(O)C(O)C1(O))(OC(COC2(OC(C)C(O)C2(O))(C))C(O)C3(O)), Annotation [C17H30O13-5H]+, Rule of HR True" +450.136802 16.0 "Theoretical m/z 450.136802, Mass diff 0.137 (304.01 ppm), SMILES OCCC(O)C(O)C(O)COC2(OC(COC1(OC(C)C(O)C1(O))(C))C(O)C2(O))(CO), Annotation [C18H34O13-8H]+, Rule of HR False" +451.144627 154.0 "Theoretical m/z 451.144627, Mass diff 0.145 (320.68 ppm), SMILES OCCC(O)C(O)C(O)COC2(OC(COC1(OC(C)C(O)C1(O))(C))C(O)C2(O))(CO), Annotation [C18H34O13-7H]+, Rule of HR True" + +NAME: M999999_A346001-101-xxx_NA_3433,19_TRUE_VAR5_ALK_Melezitose (11TMS) +SCANNUMBER: -1 +RETENTIONTIME: 0 +RETENTIONINDEX: 3433.19 +PRECURSORMZ: 1298.45045142009 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C51H120O16Si11 +INCHIKEY: QWIZNVHXZXRPDR-UHFFFAOYSA-N +INCHI: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2 +SMILES: C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O +AUTHORS: +COLLISIONENERGY: 40 +INSTRUMENT: +INSTRUMENTTYPE: +IONIZATION: +LICENSE: +COMMENT: consensus spectrum of 15 spectra per analyte, MPIMP ID and isotopomer, with majority threshold = 60% +Num Peaks: 88 +70.00493 13.0 "Theoretical m/z 70.00493, Mass diff 0.005 (70.43 ppm), SMILES OCC(O)C, Annotation [C3H8O2-6H]+, Rule of HR False" +71.012755 30.0 "Theoretical m/z 71.012755, Mass diff 0.013 (179.65 ppm), SMILES OCC(O)C, Annotation [C3H8O2-5H]+, Rule of HR True" +72.02058 48.0 "Theoretical m/z 72.02058, Mass diff 0.021 (285.84 ppm), SMILES OCCCO, Annotation [C3H8O2-4H]+, Rule of HR False" +76.051881 26.0 "Theoretical m/z 76.051881, Mass diff 0.052 (682.64 ppm), SMILES OCCCO, Annotation [C3H8O2]+, Rule of HR False" +77.059706 37.0 "Theoretical m/z 77.059706, Mass diff 0.06 (775.4 ppm), SMILES OCCCO, Annotation [C3H8O2+H]+, Rule of HR True" +80.997103 123.0 "Theoretical m/z 80.997103, Mass diff 0.003 (35.76 ppm), SMILES O(C)COCC, Annotation [C4H10O2-9H]+, Rule of HR True" +85.028403 26.0 "Theoretical m/z 85.028403, Mass diff 0.028 (334.16 ppm), SMILES OCCC(O)C, Annotation [C4H10O2-5H]+, Rule of HR True" +87.007674 21.0 "Theoretical m/z 87.007674, Mass diff 0.008 (88.21 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-5H]+, Rule of HR True" +89.023324 47.0 "Theoretical m/z 89.023324, Mass diff 0.023 (262.07 ppm), SMILES OCC(O)CO, Annotation [C3H8O3-3H]+, Rule of HR True" +95.012759 10.0 "Theoretical m/z 95.012759, Mass diff 0.013 (134.3 ppm), SMILES OC(COC)CC, Annotation [C5H12O2-9H]+, Rule of HR True" +97.028409 28.0 "Theoretical m/z 97.028409, Mass diff 0.028 (292.87 ppm), SMILES OC(C)C(O)CC, Annotation [C5H12O2-7H]+, Rule of HR True" +99.007672 21.0 "Theoretical m/z 99.007672, Mass diff 0.008 (77.5 ppm), SMILES OCCOCOC, Annotation [C4H10O3-7H]+, Rule of HR True" +101.023322 60.0 "Theoretical m/z 101.023322, Mass diff 0.023 (230.91 ppm), SMILES OCC(O)C(O)C, Annotation [C4H10O3-5H]+, Rule of HR True" +103.038972 958.0 "Theoretical m/z 103.038972, Mass diff 0.039 (378.37 ppm), SMILES OCCC(O)CO, Annotation [C4H10O3-3H]+, Rule of HR True" +109.049536 60.0 "Theoretical m/z 109.049536, Mass diff 0.05 (454.46 ppm), SMILES OCC(O)C(O)O, Annotation [C3H8O4+H]+, Rule of HR True" +111.00767 24.0 "Theoretical m/z 111.00767, Mass diff 0.008 (69.1 ppm), SMILES OCC(OC)OCC, Annotation [C5H12O3-9H]+, Rule of HR True" +113.02332 35.0 "Theoretical m/z 113.02332, Mass diff 0.023 (206.37 ppm), SMILES OCC(O)COCC, Annotation [C5H12O3-7H]+, Rule of HR True" +115.03897 28.0 "Theoretical m/z 115.03897, Mass diff 0.039 (338.87 ppm), SMILES OCCC(O)C(O)C, Annotation [C5H12O3-5H]+, Rule of HR True" +116.010408 36.0 "Theoretical m/z 116.010408, Mass diff 0.01 (89.73 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-6H]+, Rule of HR False" +117.018233 209.0 "Theoretical m/z 117.018233, Mass diff 0.018 (155.84 ppm), SMILES OCC(O)C(O)CO, Annotation [C4H10O4-5H]+, Rule of HR True" +125.023325 14.0 "Theoretical m/z 125.023325, Mass diff 0.023 (186.6 ppm), SMILES OCCOCC(O)CC, Annotation [C6H14O3-9H]+, Rule of HR True" +127.03897 31.0 "Theoretical m/z 127.03897, Mass diff 0.039 (306.85 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-5H]+, Rule of HR True" +129.05462 568.0 "Theoretical m/z 129.05462, Mass diff 0.055 (423.41 ppm), SMILES OC1CCOC(C)C1(O), Annotation [C6H12O3-3H]+, Rule of HR True" +132.041708 20.0 "Theoretical m/z 132.041708, Mass diff 0.042 (315.97 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-2H]+, Rule of HR False" +133.049533 143.0 "Theoretical m/z 133.049533, Mass diff 0.05 (372.43 ppm), SMILES OC1COCC(O)C1(O), Annotation [C5H10O4-H]+, Rule of HR True" +139.060102 21.0 "Theoretical m/z 139.060102, Mass diff 0.06 (432.39 ppm), SMILES OCC(O)C(O)C(O)O, Annotation [C4H10O5+H]+, Rule of HR True" +141.018229 23.0 "Theoretical m/z 141.018229, Mass diff 0.018 (129.28 ppm), SMILES OCC(O)C(OC)OCC, Annotation [C6H14O4-9H]+, Rule of HR True" +143.033889 107.0 "Theoretical m/z 143.033889, Mass diff 0.034 (236.99 ppm), SMILES OCC1OC(C)C(O)C1(O), Annotation [C6H12O4-5H]+, Rule of HR True" +145.049539 45.0 "Theoretical m/z 145.049539, Mass diff 0.05 (341.65 ppm), SMILES OCC1OCCC(O)C1(O), Annotation [C6H12O4-3H]+, Rule of HR True" +150.052277 14.0 "Theoretical m/z 150.052277, Mass diff 0.052 (348.52 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5]+, Rule of HR False" +151.060102 14.0 "Theoretical m/z 151.060102, Mass diff 0.06 (398.03 ppm), SMILES OC1OCC(O)C(O)C1(O), Annotation [C5H10O5+H]+, Rule of HR True" +153.075758 28.0 "Theoretical m/z 153.075758, Mass diff 0.076 (495.15 ppm), SMILES OCC(O)C(O)C(O)CO, Annotation [C5H12O5+H]+, Rule of HR True" +155.033879 92.0 "Theoretical m/z 155.033879, Mass diff 0.034 (218.57 ppm), SMILES OC1CC(OC)OC(C)C1(O), Annotation [C7H14O4-7H]+, Rule of HR True" +157.049529 106.0 "Theoretical m/z 157.049529, Mass diff 0.05 (315.47 ppm), SMILES OC1CC(OC)OC(C)C1(O), Annotation [C7H14O4-5H]+, Rule of HR True" +161.044458 15.0 "Theoretical m/z 161.044458, Mass diff 0.044 (276.14 ppm), SMILES OCC1OC(O)CC(O)C1(O), Annotation [C6H12O5-3H]+, Rule of HR True" +163.060108 26.0 "Theoretical m/z 163.060108, Mass diff 0.06 (368.76 ppm), SMILES OCC1OCC(O)C(O)C1(O), Annotation [C6H12O5-H]+, Rule of HR True" +167.091398 17.0 "Theoretical m/z 167.091398, Mass diff 0.091 (547.29 ppm), SMILES OCCC(O)C(O)C(O)CO, Annotation [C6H14O5+H]+, Rule of HR True" +169.070661 754.0 "Theoretical m/z 169.070661, Mass diff 0.071 (418.12 ppm), SMILES OCC(O)OC(O)C(O)CO, Annotation [C5H12O6+H]+, Rule of HR True" +172.036623 10.0 "Theoretical m/z 172.036623, Mass diff 0.037 (212.92 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-6H]+, Rule of HR False" +173.044448 48.0 "Theoretical m/z 173.044448, Mass diff 0.044 (256.92 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-5H]+, Rule of HR True" +175.060098 19.0 "Theoretical m/z 175.060098, Mass diff 0.06 (343.42 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-3H]+, Rule of HR True" +177.075748 20.0 "Theoretical m/z 177.075748, Mass diff 0.076 (427.96 ppm), SMILES OCC1OC(OC)CC(O)C1(O), Annotation [C7H14O5-H]+, Rule of HR True" +179.055011 16.0 "Theoretical m/z 179.055011, Mass diff 0.055 (307.33 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6-H]+, Rule of HR True" +181.070661 12.0 "Theoretical m/z 181.070661, Mass diff 0.071 (390.39 ppm), SMILES OCC1OC(O)C(O)C(O)C1(O), Annotation [C6H12O6+H]+, Rule of HR True" +183.086317 54.0 "Theoretical m/z 183.086317, Mass diff 0.086 (471.68 ppm), SMILES OCCOC(O)C(O)C(O)CO, Annotation [C6H14O6+H]+, Rule of HR True" +185.044453 18.0 "Theoretical m/z 185.044453, Mass diff 0.044 (240.29 ppm), SMILES OCCOC1C(OC(CO)C1(O))C, Annotation [C8H16O5-7H]+, Rule of HR True" +189.039367 130.0 "Theoretical m/z 189.039367, Mass diff 0.039 (208.29 ppm), SMILES OCCOC1OCC(O)C(O)C1(O), Annotation [C7H14O6-5H]+, Rule of HR True" +191.055017 249.0 "Theoretical m/z 191.055017, Mass diff 0.055 (288.05 ppm), SMILES OCC1OC(OC)C(O)C(O)C1(O), Annotation [C7H14O6-3H]+, Rule of HR True" +197.101973 10.0 "Theoretical m/z 197.101973, Mass diff 0.102 (517.63 ppm), SMILES OCCOC(OCCO)C(O)CO, Annotation [C7H16O6+H]+, Rule of HR True" +199.081236 30.0 "Theoretical m/z 199.081236, Mass diff 0.081 (408.22 ppm), SMILES OCC(O)OC(O)C(O)C(O)CO, Annotation [C6H14O7+H]+, Rule of HR True" +201.039372 13.0 "Theoretical m/z 201.039372, Mass diff 0.039 (195.88 ppm), SMILES OCCOC1C(O)C(OC1(O)(C))CO, Annotation [C8H16O6-7H]+, Rule of HR True" +202.047197 16.0 "Theoretical m/z 202.047197, Mass diff 0.047 (233.65 ppm), SMILES OCC1OC(OCC)C(O)C(O)C1(O), Annotation [C8H16O6-6H]+, Rule of HR False" +203.055022 55.0 "Theoretical m/z 203.055022, Mass diff 0.055 (271.05 ppm), SMILES OCC1OC(OCC)C(O)C(O)C1(O), Annotation [C8H16O6-5H]+, Rule of HR True" +204.026461 533.0 "Theoretical m/z 204.026461, Mass diff 0.026 (129.71 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7-6H]+, Rule of HR False" +207.049936 64.0 "Theoretical m/z 207.049936, Mass diff 0.05 (241.24 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7-3H]+, Rule of HR True" +211.081236 10.0 "Theoretical m/z 211.081236, Mass diff 0.081 (385 ppm), SMILES OCOC1OC(CO)C(O)C(O)C1(O), Annotation [C7H14O7+H]+, Rule of HR True" +215.055012 36.0 "Theoretical m/z 215.055012, Mass diff 0.055 (255.87 ppm), SMILES OCCOCOC1C(OC(CO)C1(O))C, Annotation [C9H18O6-7H]+, Rule of HR True" +217.034276 676.0 "Theoretical m/z 217.034276, Mass diff 0.034 (157.95 ppm), SMILES OCC(O)OC1C(O)C(OC1(O)(C))CO, Annotation [C8H16O7-7H]+, Rule of HR True" +220.057751 17.0 "Theoretical m/z 220.057751, Mass diff 0.058 (262.5 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-4H]+, Rule of HR False" +221.065576 44.0 "Theoretical m/z 221.065576, Mass diff 0.066 (296.72 ppm), SMILES OCCOC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O7-3H]+, Rule of HR True" +227.112532 12.0 "Theoretical m/z 227.112532, Mass diff 0.113 (495.73 ppm), SMILES OCCC(O)C(O)C(O)COC(O)CO, Annotation [C8H18O7+H]+, Rule of HR True" +229.034281 40.0 "Theoretical m/z 229.034281, Mass diff 0.034 (149.7 ppm), SMILES OCOC1(OC(CO)C(O)C1(OCCO))(C), Annotation [C9H18O7-9H]+, Rule of HR True" +230.042106 41.0 "Theoretical m/z 230.042106, Mass diff 0.042 (183.07 ppm), SMILES OCCOCOC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O7-8H]+, Rule of HR False" +231.049931 60.0 "Theoretical m/z 231.049931, Mass diff 0.05 (216.15 ppm), SMILES OCCOCOC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O7-7H]+, Rule of HR True" +233.065581 35.0 "Theoretical m/z 233.065581, Mass diff 0.066 (281.47 ppm), SMILES OCCOCOC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O7-5H]+, Rule of HR True" +241.091795 20.0 "Theoretical m/z 241.091795, Mass diff 0.092 (380.89 ppm), SMILES OCC(O)OC1OC(CO)C(O)C(O)C1(O), Annotation [C8H16O8+H]+, Rule of HR True" +243.10745 187.0 "Theoretical m/z 243.10745, Mass diff 0.107 (442.18 ppm), SMILES OCC(OC(O)C(O)CO)OC(CO)CO, Annotation [C8H18O8+H]+, Rule of HR True" +246.037025 13.0 "Theoretical m/z 246.037025, Mass diff 0.037 (150.51 ppm), SMILES OCC(O)C(O)OC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O8-8H]+, Rule of HR False" +247.04485 22.0 "Theoretical m/z 247.04485, Mass diff 0.045 (181.58 ppm), SMILES OCC(O)C(O)OC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O8-7H]+, Rule of HR True" +255.10745 14.0 "Theoretical m/z 255.10745, Mass diff 0.107 (421.37 ppm), SMILES OCC(O)C(O)OC1C(O)C(OC1(O)(C))CO, Annotation [C9H18O8+H]+, Rule of HR True" +257.123091 50.0 "Theoretical m/z 257.123091, Mass diff 0.123 (478.95 ppm), SMILES OCC(OCOC(CO)CO)OC(CO)CO, Annotation [C9H20O8+H]+, Rule of HR True" +259.04484 28.0 "Theoretical m/z 259.04484, Mass diff 0.045 (173.13 ppm), SMILES OCOC1(OC(CO)C(O)C1(OCOCCO))(C), Annotation [C10H20O8-9H]+, Rule of HR True" +263.07614 12.0 "Theoretical m/z 263.07614, Mass diff 0.076 (289.51 ppm), SMILES OCC(OCOC1OC(C)C(O)C(O)C1(O))CO, Annotation [C10H20O8-5H]+, Rule of HR True" +271.102369 259.0 "Theoretical m/z 271.102369, Mass diff 0.102 (377.75 ppm), SMILES OCC(O)C(O)OC1C(O)C(OC1(O)(CO))CO, Annotation [C9H18O9+H]+, Rule of HR True" +274.068315 13.0 "Theoretical m/z 274.068315, Mass diff 0.068 (249.33 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))CC2(O), Annotation [C11H20O8-6H]+, Rule of HR False" +289.091796 28.0 "Theoretical m/z 289.091796, Mass diff 0.092 (317.63 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))(C)CC2(O), Annotation [C12H22O8-5H]+, Rule of HR True" +291.071075 32.0 "Theoretical m/z 291.071075, Mass diff 0.071 (244.24 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O), Annotation [C11H20O9-5H]+, Rule of HR True" +293.086725 14.0 "Theoretical m/z 293.086725, Mass diff 0.087 (295.99 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))C(O)C2(O), Annotation [C11H20O9-3H]+, Rule of HR True" +305.0867 34.0 "Theoretical m/z 305.0867, Mass diff 0.087 (284.26 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))(C)C(O)C2(O), Annotation [C12H22O9-5H]+, Rule of HR True" +317.086705 16.0 "Theoretical m/z 317.086705, Mass diff 0.087 (273.52 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))(C)C(OC)C2(O), Annotation [C13H24O9-7H]+, Rule of HR True" +319.102355 58.0 "Theoretical m/z 319.102355, Mass diff 0.102 (320.86 ppm), SMILES OCC2OC(OC1OC(C)C(O)C(O)C1(O))(C)C(OC)C2(O), Annotation [C13H24O9-5H]+, Rule of HR True" +331.123487 47.0 "Theoretical m/z 331.123487, Mass diff 0.123 (373.07 ppm), SMILES OCOC1(OC(CO)C(O)C1(OC(O)C(O)C(O)CO))(CO), Annotation [C11H22O11+H]+, Rule of HR True" +345.139143 16.0 "Theoretical m/z 345.139143, Mass diff 0.139 (403.31 ppm), SMILES OCOC1(OC(CO)C(O)C1(OC(OCCO)C(O)CO))(CO), Annotation [C12H24O11+H]+, Rule of HR True" +359.118396 22.0 "Theoretical m/z 359.118396, Mass diff 0.118 (329.8 ppm), SMILES OCC(O)OC1(OC(CO)C(O)C1(OC(O)C(O)C(O)CO))(CO), Annotation [C12H24O12-H]+, Rule of HR True" +360.126221 48.0 "Theoretical m/z 360.126221, Mass diff 0.126 (350.62 ppm), SMILES OCC(O)OC1(OC(CO)C(O)C1(OC(O)C(O)C(O)CO))(CO), Annotation [C12H24O12]+, Rule of HR False" +361.134046 1000.0 "Theoretical m/z 361.134046, Mass diff 0.134 (371.32 ppm), SMILES OCC(O)OC1(OC(CO)C(O)C1(OC(O)C(O)C(O)CO))(CO), Annotation [C12H24O12+H]+, Rule of HR True" +364.100023 43.0 "Theoretical m/z 364.100023, Mass diff 0.1 (274.79 ppm), SMILES OCCOC2C(O)C(OC2(OC1OC(CO)C(O)C(O)C1(O))(C))CO, Annotation [C14H26O11-6H]+, Rule of HR False" +451.144627 34.0 "Theoretical m/z 451.144627, Mass diff 0.145 (320.68 ppm), SMILES OCCC(O)C(O)C(O)COC2C(O)C(OC2(OC1OC(C)C(O)C(O)C1(O))(C))CO, Annotation [C18H34O13-7H]+, Rule of HR True" +