ACCESSION: MSBNK-BAFG-CSL2311093929
RECORD_TITLE: Azathioprine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00xr-5900000000-d5ef5c345773a618d507
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  57.9781 1.6 296
  66.025 0.6 111
  67.0322 2.6 481
  69.0123 0.8 148
  69.0478 0.8 148
  74.0075 2.9 536
  81.0466 0.5 92
  84.9872 1.3 240
  86.0069 0.8 148
  92.025 1.5 277
  93.032 2.3 425
  94.0423 0.9 166
  106.0395 0.9 166
  113.0154 1 185
  118.0394 1.4 259
  119.0343 5.4 999
  120.0421 3.7 684
  121.0496 0.9 166
  125.0032 1 185
  134.0542 0.5 92
  135.9975 0.8 148
  145.0502 0.9 166
  146.0441 0.7 129
  152.0149 1.5 277
  160.062 0.5 92
  164.0144 2.1 388
  165.0201 0.5 92
  165.0338 0.6 111
  172.0625 1.6 296
  176.0131 1.2 222
  177.0211 1.6 296
  199.0726 0.5 92
  204.0338 2.5 462
//