MassBank Record: MSBNK-BAFG-CSL2311091000
ACCESSION: MSBNK-BAFG-CSL2311091000
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-009x-6900000000-79dcef7918cb54d7e58a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
41.0179 0.3 333
41.0363 0.1 111
42.002 0.8 888
50.0068 0.1 111
52.0233 0.1 111
65.0171 0.3 333
67.0303 0.1 111
74.0032 0.1 111
78.0335 0.1 111
78.0435 0.1 111
79.0299 0.2 222
81.0463 0.9 999
81.0642 0.2 222
88.0189 0.1 111
92.0247 0.1 111
98.0039 0.2 222
112.0067 0.2 222
116.0571 0.1 111
118.0133 0.1 111
125.0216 0.1 111
129.0588 0.2 222
130.0627 0.2 222
136.0093 0.2 222
139.0325 0.1 111
151.0275 0.1 111
152.0318 0.1 111
153.0437 0.1 111
153.0553 0.1 111
155.0412 0.3 333
156.0113 0.1 111
157.0229 0.2 222
158.0128 0.1 111
158.0316 0.1 111
163.0408 0.1 111
164.0215 0.1 111
171.0374 0.3 333
171.0673 0.3 333
173.0536 0.1 111
177.0245 0.6 666
178.0396 0.2 222
180.0561 0.1 111
183.0191 0.1 111
185.0318 0.2 222
193.0621 0.2 222
198.0289 0.5 555
211.0178 0.2 222
//
system version 2.2.8-SNAPSHOT