MassBank Record: MSBNK-BAFG-CSL231109997
ACCESSION: MSBNK-BAFG-CSL231109997
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-00lr-9600000000-926e08510c2585e9b1ec
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
41.0298 0.1 99
41.0403 0.1 99
42.0019 0.6 599
50.0084 0.2 199
52.0246 0.1 99
65.0172 0.4 399
74.0061 0.4 399
78.0368 0.3 299
79.0326 0.2 199
81.0459 1 999
81.0531 0.3 299
88.01 0.1 99
92.0233 0.2 199
98.0036 0.4 399
103.0296 0.2 199
105.0462 0.2 199
105.0539 0.1 99
112.0047 0.2 199
125.013 0.1 99
129.0588 0.1 99
136.0115 0.2 199
138.0251 0.2 199
141.0446 0.1 99
143.0023 0.1 99
152.0371 0.1 99
155.0523 0.3 299
164.0253 0.3 299
169.0527 0.3 299
171.0365 0.1 99
171.0732 0.2 199
173.0536 0.2 199
177.0219 0.1 99
178.0208 0.1 99
191.0415 0.1 99
211.0117 0.1 99
214.051 0.1 99
//
system version 2.2.8-SNAPSHOT