ACCESSION: MSBNK-BAFG-CSL2311093156
RECORD_TITLE: Dasatinib; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0inc-0930000000-97813bb5d757861abdb9
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  70.0684 0.4 79
  84.999 0.6 119
  93.0459 1 199
  118.0393 1.2 239
  119.0582 0.4 79
  120.0655 0.5 99
  123.0052 0.6 119
  125.0156 1.1 219
  134.0701 0.9 179
  135.0789 0.6 119
  140.0249 0.4 79
  150.0109 1.2 239
  152.0319 1.1 219
  161.0829 5 999
  173.0789 1.1 219
  174.091 0.5 99
  175.094 0.7 139
  175.9897 0.5 99
  176.0287 0.7 139
  176.0488 0.5 99
  176.0914 1.7 339
  178.0443 0.7 139
  187.0981 2 399
  191.0365 0.6 119
  193.054 2.5 499
  202.1107 1.3 259
  205.0486 0.9 179
  206.0527 0.6 119
  216.0347 0.7 139
  217.0484 0.4 79
  218.0535 0.9 179
  219.0684 0.6 119
  220.0662 0.5 99
  232.0642 3.3 659
  258.0775 0.6 119
  260.0969 0.6 119
  343.0456 0.6 119
//