MassBank Record: MSBNK-BAFG-CSL2311093921
ACCESSION: MSBNK-BAFG-CSL2311093921
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: splash10-001m-2930000000-1a5e99cc0ec8bb26a8b7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
57.9809 0.8 142
67.0328 2.4 428
69.0125 0.5 89
69.0498 0.5 89
74.0094 1.9 338
81.0463 0.8 142
84.9863 3.1 553
86.0073 0.5 89
100.9771 0.4 71
113.0161 1.4 249
119.0342 1.9 338
120.0424 2.1 374
121.0507 0.6 107
125.0023 0.6 107
134.0593 0.5 89
142.0064 5.6 999
145.0504 0.5 89
146.045 0.8 142
152.0137 2.1 374
159.0531 0.5 89
164.0144 3.2 570
165.0222 3 535
172.0618 3.2 570
174.0779 1.1 196
176.0167 1 178
177.0216 1.9 338
191.0274 0.7 124
199.0709 5.4 963
204.031 4.8 856
205.0416 4 713
215.0258 0.6 107
231.0434 2.9 517
232.0517 3.7 660
//