ACCESSION: MSBNK-LCSB-LU126202
RECORD_TITLE: Azathioprine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1262
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5623
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Azathioprine
CH$NAME: 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇N₇O₂S
CH$EXACT_MASS: 277.0382
CH$SMILES: CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O
CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
CH$LINK: CAS 446-86-6
CH$LINK: CHEBI 2948
CH$LINK: KEGG D00238
CH$LINK: PUBCHEM CID:2265
CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2178

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.727 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4600743
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-000x-2950000000-75e15f0f12413f430b06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9746 CNS+ 1 57.9746 -0.54
  58.0287 C2H4NO+ 1 58.0287 0.1
  67.0291 C3H3N2+ 1 67.0291 -0.3
  69.0083 C2HN2O+ 1 69.0083 -0.65
  69.0447 C3H5N2+ 1 69.0447 -0.43
  72.9855 CHN2S+ 1 72.9855 0.62
  72.998 C2H3NS+ 1 72.9981 -0.57
  74.0058 C2H4NS+ 1 74.0059 -1.91
  81.0319 C3H3N3+ 1 81.0321 -3.06
  81.0447 C4H5N2+ 1 81.0447 0.2
  84.9855 C2HN2S+ 1 84.9855 -0.04
  85.9694 C2NOS+ 1 85.9695 -0.75
  90.0008 C2H4NOS+ 2 90.0008 -0.56
  100.9804 C2HN2OS+ 1 100.9804 -0.33
  112.009 C4H4N2S+ 1 112.009 -0.11
  113.0168 C4H5N2S+ 1 113.0168 -0.28
  121.0507 C5H5N4+ 2 121.0509 -1.09
  134.0585 C6H6N4+ 2 134.0587 -1.2
  136.038 C5H4N4O+ 4 136.038 -0.06
  137.0457 C5H5N4O+ 3 137.0458 -0.6
  142.007 C4H4N3OS+ 4 142.007 0.14
  152.0152 C5H4N4S+ 2 152.0151 0.28
  152.0328 C5H4N4O2+ 3 152.0329 -0.61
  153.0232 C5H5N4S+ 2 153.0229 1.69
  159.0538 C7H5N5+ 2 159.0539 -0.64
  160.0619 C7H6N5+ 2 160.0618 0.72
  164.015 C6H4N4S+ 2 164.0151 -0.46
  165.023 C6H5N4S+ 2 165.0229 0.3
  172.062 C8H6N5+ 1 172.0618 1.39
  173.0695 C8H7N5+ 1 173.0696 -0.81
  174.0773 C8H8N5+ 1 174.0774 -0.61
  177.023 C7H5N4S+ 2 177.0229 0.54
  191.0259 C7H5N5S+ 2 191.026 -0.61
  199.0727 C9H7N6+ 1 199.0727 0.07
  200.0807 C9H8N6+ 1 200.0805 0.86
  204.0336 C8H6N5S+ 1 204.0338 -1.02
  205.0417 C8H7N5S+ 1 205.0417 0.27
  215.0258 C9H5N5S+ 1 215.026 -1.11
  231.0448 C9H7N6S+ 1 231.0447 0.11
  232.0526 C9H8N6S+ 1 232.0526 0.01
  248.0472 C9H8N6OS+ 1 248.0475 -1.31
  278.0453 C9H8N7O2S+ 1 278.0455 -0.59
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.9746 13927.5 10
  58.0287 9082.2 7
  67.0291 96714.4 75
  69.0083 3503.4 2
  69.0447 26204.4 20
  72.9855 2900.4 2
  72.998 6653.4 5
  74.0058 17984.7 14
  81.0319 2084.5 1
  81.0447 12658.2 9
  84.9855 278642.6 216
  85.9694 7284 5
  90.0008 3884.9 3
  100.9804 20519.8 15
  112.009 5036.3 3
  113.0168 25054.7 19
  121.0507 25307.2 19
  134.0585 3837.9 2
  136.038 32333.1 25
  137.0457 3322.3 2
  142.007 1283075.2 999
  152.0152 32782.1 25
  152.0328 4214.1 3
  153.0232 2484.1 1
  159.0538 3909.5 3
  160.0619 4364.8 3
  164.015 56158.9 43
  165.023 75291.8 58
  172.062 4093.1 3
  173.0695 3237.5 2
  174.0773 20380.1 15
  177.023 23129 18
  191.0259 10474.3 8
  199.0727 210074.4 163
  200.0807 4272.1 3
  204.0336 4636.3 3
  205.0417 191821.1 149
  215.0258 13099.3 10
  231.0448 84941.5 66
  232.0526 840524.3 654
  248.0472 7748.7 6
  278.0453 8713.6 6
//