MassBank Record: MSBNK-BAFG-CSL2311093241
ACCESSION: MSBNK-BAFG-CSL2311093241
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 POSITIVE
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 530.1911
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: splash10-0a4i-0390000000-8783cf13fb9db77ee023
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
77.0414 3.2 103
78.0367 1.3 41
78.0503 0.4 12
89.0407 1.5 48
90.0411 0.5 16
91.0564 1.1 35
102.0354 1.4 45
103.0414 0.6 19
104.0492 3.6 116
105.0439 0.5 16
114.0357 0.4 12
115.0412 1.1 35
116.0357 0.5 16
116.0495 1.3 41
117.0574 0.8 25
126.0281 0.4 12
128.0485 0.8 25
129.0444 2.6 83
130.0417 1 32
131.0602 3 96
140.0423 0.5 16
141.0425 0.5 16
142.0532 1.1 35
143.0601 0.5 16
145.0241 0.6 19
145.0741 0.4 12
151.0361 0.9 29
153.0383 0.7 22
153.051 0.5 16
155.0618 1.4 45
156.0557 2.8 90
164.049 0.6 19
166.0479 0.5 16
170.0694 0.5 16
179.0602 0.8 25
182.0748 0.6 19
190.0578 0.9 29
191.0606 1 32
192.066 1.2 38
193.0628 2 64
194.067 1.6 51
195.0706 0.5 16
204.0617 0.6 19
205.0773 1.1 35
206.0764 0.9 29
207.0944 0.5 16
208.09 0.7 22
213.0626 0.6 19
216.0706 0.8 25
217.061 1 32
217.0723 0.7 22
218.0731 3.3 106
219.0804 2.5 80
220.0829 1.5 48
229.0706 0.4 12
230.0705 0.7 22
231.0769 1.8 58
232.0894 2.5 80
233.0912 1.2 38
243.0677 1.4 45
243.0814 0.9 29
244.0756 18.8 605
244.1235 0.5 16
245.0829 8.4 270
246.0905 2.4 77
256.0775 0.8 25
257.0814 7.6 244
258.0888 5.6 180
259.0985 31 999
260.1044 0.8 25
//