MassBank Record: MSBNK-BAFG-CSL2311091002
ACCESSION: MSBNK-BAFG-CSL2311091002
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-001o-4900000000-6f18364b55593ee0998e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
41.017 0.2 133
41.0276 0.1 66
42.0021 1 666
50.0068 0.1 66
52.0249 0.1 66
65.0171 0.2 133
74.0053 0.1 66
78.0357 0.3 199
79.0326 0.1 66
81.0463 1.5 999
98.0014 0.2 133
103.0301 0.3 199
116.0533 0.2 133
118.01 0.4 266
130.0721 0.3 199
131.0595 0.3 199
136.0027 0.5 333
138.0178 0.1 66
141.0482 0.1 66
144.059 0.3 199
151.0357 0.1 66
152.0492 0.1 66
153.0422 0.1 66
153.0528 0.2 133
155.0496 0.7 466
156.0237 0.3 199
157.0187 0.2 133
158.035 0.1 66
159.0415 0.3 199
160.036 0.1 66
164.0295 0.2 133
169.0564 0.2 133
171.0399 0.2 133
171.0693 0.7 466
173.0495 0.3 199
176.0299 0.1 66
177.0319 0.3 199
178.0397 0.4 266
179.0351 0.3 199
183.0324 0.1 66
184.0312 0.2 133
186.0139 0.2 133
191.0425 0.1 66
193.0568 0.5 333
198.0428 0.1 66
211.0478 0.2 133
223.0295 0.1 66
224.0147 0.1 66
236.0323 0.1 66
//
system version 2.2.8-SNAPSHOT