ACCESSION: MSBNK-BAFG-CSL2311093161
RECORD_TITLE: Dasatinib; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0f89-0493300000-e995c35d6a15f59d379c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  114.089 0.5 29
  125.0158 0.7 41
  135.0756 0.7 41
  150.0135 0.5 29
  161.0818 3.8 225
  174.0887 0.4 23
  175.0858 0.5 29
  175.9901 0.5 29
  176.0322 0.7 41
  176.0932 1.3 77
  178.0433 1.2 71
  187.0961 1.2 71
  191.0462 1.2 71
  193.0521 3.6 214
  202.1078 0.4 23
  205.0485 1.1 65
  206.0573 1 59
  207.0687 0.7 41
  217.052 0.8 47
  218.0502 0.5 29
  219.0308 0.5 29
  219.0704 0.8 47
  220.063 0.5 29
  232.0643 16.8 999
  233.0504 0.9 53
  233.0712 0.5 29
  234.0821 1.9 112
  248.1507 0.7 41
  258.0787 4.6 273
  260.0574 1 59
  260.0991 0.8 47
  292.0297 1.2 71
  317.0266 1.7 101
  319.0397 0.7 41
  319.1316 2.6 154
  343.0396 1.3 77
  360.0694 4 237
  365.1154 0.6 35
  387.0795 1.1 65
  401.0939 10.2 606
  427.1129 2.1 124
//