ACCESSION: MSBNK-BAFG-CSL2311093919
RECORD_TITLE: Azathioprine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-053v-2950000000-cc8c02e62c213f5bf37d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.9772 0.5 29
  67.0326 3.8 223
  69.0109 0.5 29
  69.0474 0.7 41
  74.0083 0.9 52
  81.0469 1.1 64
  84.9869 7.9 464
  85.0229 0.5 29
  100.9795 0.8 47
  113.0155 1.8 105
  119.0363 1.1 64
  120.0437 1.6 94
  121.0493 0.9 52
  136.039 1.2 70
  142.0067 17 999
  146.0435 0.4 23
  152.0151 3 176
  153.0221 0.4 23
  164.0149 3.5 205
  165.0226 5 293
  172.0623 1.6 94
  174.0779 1.8 105
  176.0159 0.7 41
  177.0212 2.1 123
  191.0278 0.8 47
  199.0731 15.2 893
  204.0341 3.7 217
  205.0416 13.2 775
  215.0236 0.5 29
  231.0444 6.5 381
  232.0526 11.6 681
//