MassBank Record: MSBNK-BAFG-CSL2311093157
ACCESSION: MSBNK-BAFG-CSL2311093157
RECORD_TITLE: Dasatinib; LC-ESI-QTOF; MS2; 70 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$NAME: Dasatinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C22H26ClN7O2S
CH$EXACT_MASS: 487.1557
CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
CH$LINK: CAS
302962-49-8
CH$LINK: INCHIKEY
ZBNZXTGUTAYRHI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.247 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 488.163
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: splash10-01q9-0971000000-2c2afba9ff2c47597eea
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
93.0511 0.4 46
118.0396 0.7 81
120.0566 0.6 69
120.0702 0.4 46
125.0175 0.8 92
134.0752 0.4 46
135.0784 0.5 58
146.0654 0.5 58
150.0133 0.7 81
152.0245 0.5 58
161.0809 5.4 627
174.0919 0.4 46
175.9909 0.7 81
176.0267 1.1 127
176.0918 1.2 139
178.0447 0.9 104
187.0964 2.3 267
191.0486 0.6 69
193.0523 3 348
202.1065 1.3 151
206.0582 0.4 46
216.0315 0.5 58
217.048 0.6 69
219.0708 0.5 58
232.065 8.6 999
233.0541 0.4 46
234.0872 0.5 58
248.1538 0.7 81
258.083 2.3 267
260.0953 0.5 58
292.0294 1.1 127
317.0336 0.8 92
319.1361 0.7 81
343.0407 1 116
360.0808 0.6 69
387.0849 0.7 81
401.1025 1.3 151
//