MassBank Record: MSBNK-BAFG-CSL2311093926
ACCESSION: MSBNK-BAFG-CSL2311093926
RECORD_TITLE: Azathioprine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0ht9-3910000000-f0540f57d40983ebfa2a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.9793 1.4 241
67.032 2.9 499
69.0113 0.8 137
69.0219 0.5 86
69.048 1.1 189
74.0092 3.1 533
81.0473 1 172
84.987 2.4 413
85.009 0.5 86
86.0075 0.7 120
92.0261 0.9 155
93.0323 1.4 241
94.0404 0.5 86
106.0387 0.6 103
108.0444 0.7 120
113.0174 1.8 310
119.0353 5.7 981
120.0425 3.2 551
121.053 1 172
125.0025 0.6 103
134.0572 1.1 189
135.9967 0.8 137
136.038 0.5 86
142.005 1.4 241
145.0513 1.2 206
146.0454 0.9 155
152.0151 2.3 396
159.0547 0.8 137
160.0613 0.5 86
164.0149 5.8 999
165.0217 1.9 327
172.0606 2.8 482
174.0791 0.6 103
176.0134 1.2 206
177.0214 2.1 361
199.0721 1.6 275
204.0325 5 861
205.0414 0.7 120
231.0434 1.3 223
//