MassBank Record: MSBNK-BAFG-CSL231109987
ACCESSION: MSBNK-BAFG-CSL231109987
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 90 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$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
CH$EXACT_MASS: 529.1838
CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
CH$LINK: CAS
641571-10-0
CH$LINK: INCHIKEY
HHZIURLSWUIHRB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
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: splash10-006x-1960000000-1e5b5ab14635c87dcbfc
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
42.0029 0.5 131
81.0476 1.2 315
116.0526 0.3 78
130.053 0.2 52
130.0669 0.4 105
131.0626 0.3 78
144.0614 0.4 105
151.0309 0.6 157
153.0431 0.5 131
155.0479 0.9 236
157.0782 0.3 78
158.0261 0.3 78
160.038 0.4 105
163.0363 0.3 78
171.0684 2.5 657
172.0444 0.3 78
176.027 0.2 52
178.0422 0.6 157
179.0315 0.5 131
180.0565 0.4 105
184.0006 0.2 52
185.0372 0.5 131
187.0475 0.6 157
193.0567 1.1 289
193.074 0.2 52
196.0405 0.4 105
198.0427 1.1 289
199.0336 1 262
211.0116 0.6 157
211.0534 0.2 52
212.0296 0.2 52
213.0633 1.7 446
218.0587 0.7 184
219.04 0.3 78
223.04 0.9 236
224.0186 0.5 131
224.0422 0.2 52
239.0375 0.6 157
240.0738 3.8 999
266.0517 0.6 157
//
system version 2.2.8-SNAPSHOT