MassBank Record: MSBNK-BAFG-CSL2311108428
ACCESSION: MSBNK-BAFG-CSL2311108428
RECORD_TITLE: Sunitinib; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Sunitinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C22H27FN4O2
CH$EXACT_MASS: 398.2118
CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)
CH$LINK: CAS
557795-19-4
CH$LINK: INCHIKEY
WINHZLLDWRZWRT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6.516 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2191
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: splash10-0bu9-0960000000-138d129ee7c4198a09ee
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
65.0427 3.5 35
75.0259 1.4 14
77.0405 1.3 13
89.0396 1.2 12
92.051 1.9 19
94.065 1 10
95.0299 3.2 32
99.0241 2 20
101.0394 1.4 14
104.0494 2.2 22
106.0661 1.4 14
107.0297 2.3 23
108.0405 1.8 18
109.0468 1.7 17
115.0521 1.1 11
116.0488 1.4 14
117.0572 1.7 17
119.0287 1.1 11
119.0591 1.3 13
122.0395 7.1 71
124.0173 1 10
125.0377 1 10
126.0339 3.5 35
127.0508 1.2 12
128.0487 1.3 13
131.0278 1.1 11
133.0441 11.9 120
134.0393 3.9 39
134.0581 1 10
135.0468 5.9 59
136.0566 1.6 16
138.0441 1.2 12
139.0538 4.1 41
140.0489 2.6 26
144.0274 2.2 22
145.0445 4.4 44
146.0399 16.6 167
147.0478 4.6 46
148.0558 11.3 114
149.0385 3.1 31
150.0356 9.8 98
151.0285 1.3 13
151.0539 4.4 44
152.0615 3.6 36
153.0691 2 20
154.04 1.6 16
157.0445 11.1 112
158.0398 10 100
159.0601 5.1 51
160.055 5.3 53
161.0612 2.4 24
162.0354 2.1 21
163.0543 6 60
164.0496 4.5 45
165.0643 5.9 59
166.0659 3.4 34
168.0376 3.2 32
169.0448 23.5 237
170.0517 13 131
171.0368 29.9 301
172.0559 12 121
173.0483 4.6 46
174.0346 5.9 59
175.0496 2.6 26
176.0502 7.7 77
177.0576 2.9 29
178.066 2 20
179.0697 1.7 17
180.0812 3.2 32
181.0441 3.7 37
182.0517 12 121
183.061 48.7 491
184.056 32.8 330
185.0642 86.6 873
186.0711 11.8 119
187.0648 2.1 21
188.0508 4.4 44
189.05 10.6 106
190.066 17.7 178
191.0659 5.6 56
192.0693 3.7 37
193.0462 8 80
193.073 1.7 17
194.0416 5.1 51
195.0484 19.9 200
196.0564 22.4 226
197.0595 12.7 128
198.0718 13.4 135
199.0436 2 20
199.0793 5.4 54
200.0508 16 161
200.0864 6.3 63
201.0588 1.8 18
204.0563 1.5 15
205.0767 2.2 22
206.0852 2.7 27
207.0921 2.6 26
208.0564 25.6 258
209.0646 99 999
209.1032 1.3 13
210.0711 40.2 405
211.0678 29.4 296
212.0529 1.5 15
212.0787 12.2 123
213.0579 5.8 58
213.0803 3.2 32
214.0664 3.1 31
215.062 2.9 29
216.0683 2.2 22
217.077 1.6 16
219.0481 12.2 123
220.0554 13.5 136
221.0523 8.3 83
222.0601 8.1 81
223.0673 5.2 52
224.0759 8.1 81
225.0811 9.6 96
226.0674 2.3 23
226.0895 3.7 37
227.0707 1.2 12
227.0988 4.5 45
228.0554 1.2 12
228.0772 2.8 28
234.0603 2.2 22
235.0676 9 90
236.0752 15.3 154
237.0832 22.5 227
238.0726 19.6 197
239.0624 21.9 220
240.0691 5.2 52
248.0595 1.4 14
249.0729 1.9 19
250.0885 1.2 12
252.0694 1 10
253.0767 8.3 83
255.093 2.3 23
265.0774 2.2 22
//
system version 2.2.8-SNAPSHOT