MassBank Record: MSBNK-BAFG-CSL231109999
ACCESSION: MSBNK-BAFG-CSL231109999
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-001i-3910000000-d20a135120632e299e7c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
41.0247 0.1 49
42.0027 0.6 299
42.0207 0.2 99
65.0171 0.4 199
78.0374 0.2 99
79.0301 0.1 49
81.0473 2 999
88.0206 0.1 49
92.0286 0.2 99
98.0039 0.3 149
103.0312 0.2 99
112.0219 0.1 49
116.0495 0.3 149
118.0102 0.3 149
130.053 0.5 249
131.062 0.5 249
136.0188 0.2 99
138.0152 0.3 149
139.0308 0.3 149
141.0443 0.2 99
141.0572 0.1 49
143.0079 0.1 49
144.061 0.4 199
151.0303 0.4 199
152.0397 0.2 99
153.048 0.6 299
155.0438 0.1 49
155.0548 0.6 299
156.0342 0.1 49
157.0158 0.2 99
158.019 0.2 99
159.0326 0.2 99
171.0394 0.3 149
171.068 1.1 549
172.0472 0.2 99
173.0494 0.3 149
178.0424 0.3 149
179.0464 0.2 99
180.0572 0.2 99
183.0329 0.4 199
185.0308 0.2 99
185.0409 0.2 99
187.0556 0.1 49
193.0627 0.2 99
198.0388 0.4 199
199.0514 0.1 49
211.012 0.2 99
211.0512 0.2 99
212.0347 0.1 49
213.0699 0.3 149
218.0712 0.5 249
223.0369 0.1 49
236.042 0.1 49
240.0745 0.1 49
//
system version 2.2.8-SNAPSHOT