MassBank Record: MSBNK-BAFG-CSL2311093928
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
//