ACCESSION: MSBNK-Eawag-EQ01069004
RECORD_TITLE: Dasatinib; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001i-1491200000-9eefb8ce33c9f10c30e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.28
70.0651 C4H8N+ 1 70.0651 -0.54
88.0756 C4H10NO+ 1 88.0757 -0.66
93.0445 C5H5N2+ 1 93.0447 -2.81
114.0912 C6H12NO+ 1 114.0913 -1.21
125.0169 C5H5N2S+ 1 125.0168 0.74
135.0793 C7H9N3+ 1 135.0791 1.31
136.087 C7H10N3+ 1 136.0869 0.66
151.0981 C7H11N4+ 1 151.0978 1.55
152.0274 C6H6N3S+ 1 152.0277 -2.17
161.0819 C8H9N4+ 2 161.0822 -1.47
174.0898 C9H10N4+ 2 174.09 -1.1
176.0272 C8H6N3S+ 1 176.0277 -2.53
176.0928 C8H10N5+ 2 176.0931 -1.71
178.043 C8H8N3S+ 1 178.0433 -2.1
187.0975 C10H11N4+ 2 187.0978 -1.55
192.0587 C9H10N3S+ 1 192.059 -1.69
193.0542 C8H9N4S+ 1 193.0542 -0.44
207.0695 C9H11N4S+ 1 207.0699 -1.87
220.0648 C13H13ClO+ 2 220.0649 -0.67
232.065 C14H13ClO+ 2 232.0649 0.31
233.0485 C10H9N4OS+ 3 233.0492 -3.04
234.0808 C10H12N5S+ 2 234.0808 -0.08
258.0807 C12H12N5S+ 2 258.0808 -0.35
260.0598 C8H13ClN6S+ 4 260.0605 -2.82
260.0967 C12H14N5S+ 3 260.0964 1.02
292.0312 C13H11ClN3OS+ 3 292.0306 1.96
317.0255 C17H7N3O2S+ 4 317.0253 0.57
319.134 C11H22ClN7S+ 5 319.134 -0.03
360.0683 C16H15ClN5OS+ 3 360.068 0.73
401.095 C18H18ClN6OS+ 3 401.0946 1.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
68.0495 123315.6 21
70.0651 757759.8 129
88.0756 577372.6 98
93.0445 154701.7 26
114.0912 388245.5 66
125.0169 259544.7 44
135.0793 207511 35
136.087 149153.5 25
151.0981 101496.8 17
152.0274 162594.4 27
161.0819 858804.2 146
174.0898 144303.8 24
176.0272 111272.9 19
176.0928 458800.3 78
178.043 244145 41
187.0975 329037.8 56
192.0587 116488.7 19
193.0542 1267065.1 216
207.0695 229979.1 39
220.0648 106883.3 18
232.065 5848595.5 999
233.0485 191444.9 32
234.0808 635395.8 108
258.0807 1464709.4 250
260.0598 368356.9 62
260.0967 249541.1 42
292.0312 370411.5 63
317.0255 279027.1 47
319.134 829866.6 141
360.0683 796879.1 136
401.095 2336779.2 399
//
