ACCESSION: MSBNK-BAFG-CSL2311093928
RECORD_TITLE: Azathioprine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0wna-2920000000-b3b94d14def0bacdee1b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.9803 1 151
  67.0326 3.6 544
  69.0131 0.5 75
  74.0087 2.1 317
  81.0468 1 151
  84.9871 4.9 741
  86.0082 0.5 75
  106.0387 0.5 75
  113.0163 2.1 317
  119.0361 2.9 438
  120.0429 2.1 317
  121.0513 0.8 121
  134.0597 0.5 75
  136.0369 0.7 105
  142.0065 3.1 469
  145.0492 0.6 90
  146.0465 0.8 121
  152.0146 3.3 499
  153.0205 0.6 90
  159.054 0.8 121
  160.062 0.8 121
  164.0138 5.7 862
  165.0219 3.9 590
  172.0612 3.6 544
  174.0759 1.3 196
  176.0167 1.5 227
  177.0208 2.8 423
  191.0243 0.6 90
  199.071 6.3 953
  204.033 6.6 999
  205.0412 4.3 650
  231.0428 3.6 544
//