ACCESSION: MSBNK-Eawag-EQ01069002
RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10690
CH$NAME: Dasatinib
CH$NAME: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H26ClN7O2S
CH$EXACT_MASS: 487.1557218
CH$SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
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 863127-77-9
CH$LINK: CHEBI 49375
CH$LINK: KEGG D03658
CH$LINK: PUBCHEM CID:3062316
CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2323020
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.562 min
MS$FOCUSED_ION: BASE_PEAK 488.1632
MS$FOCUSED_ION: PRECURSOR_M/Z 488.163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-000i-0000900000-726ed892ec08791eb05c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  401.0948 C18H18ClN6OS+ 3 401.0946 0.42
  427.1106 C20H20ClN6OS+ 2 427.1102 0.9
  488.1632 C22H27ClN7O2S+ 1 488.163 0.32
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  401.0948 10082704 330
  427.1106 844638.8 27
  488.1632 30516880 999
//
