MassBank Record: MSBNK-BAFG-CSL2311093929
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
//