ACCESSION: MSBNK-BAFG-CSL2311093926
RECORD_TITLE: Azathioprine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Azathioprine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₉H₇N₇O₂S
CH$EXACT_MASS: 277.0382
CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O
CH$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: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.367 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ht9-3910000000-f0540f57d40983ebfa2a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.9793 1.4 241
  67.032 2.9 499
  69.0113 0.8 137
  69.0219 0.5 86
  69.048 1.1 189
  74.0092 3.1 533
  81.0473 1 172
  84.987 2.4 413
  85.009 0.5 86
  86.0075 0.7 120
  92.0261 0.9 155
  93.0323 1.4 241
  94.0404 0.5 86
  106.0387 0.6 103
  108.0444 0.7 120
  113.0174 1.8 310
  119.0353 5.7 981
  120.0425 3.2 551
  121.053 1 172
  125.0025 0.6 103
  134.0572 1.1 189
  135.9967 0.8 137
  136.038 0.5 86
  142.005 1.4 241
  145.0513 1.2 206
  146.0454 0.9 155
  152.0151 2.3 396
  159.0547 0.8 137
  160.0613 0.5 86
  164.0149 5.8 999
  165.0217 1.9 327
  172.0606 2.8 482
  174.0791 0.6 103
  176.0134 1.2 206
  177.0214 2.1 361
  199.0721 1.6 275
  204.0325 5 861
  205.0414 0.7 120
  231.0434 1.3 223
//