MassBank Record: MSBNK-BAFG-CSL2311093919
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
//