ACCESSION: MSBNK-Eawag-EQ358804
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3588
CH$NAME: Nilotinib
CH$NAME: 4-methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H22F3N7O
CH$EXACT_MASS: 529.18379
CH$SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
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$LINK: CHEBI
52172
CH$LINK: PUBCHEM
CID:644241
CH$LINK: INCHIKEY
HHZIURLSWUIHRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
559260
CH$LINK: COMPTOX
DTXSID5042663
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 530.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 530.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-08fr-0090000000-dac0910c08fc1e3b20b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
78.0338 C5H4N+ 2 78.0338 -0.2
80.0494 C5H6N+ 2 80.0495 -0.94
83.0602 C4H7N2+ 1 83.0604 -1.74
91.0542 C7H7+ 2 91.0542 -0.07
104.0494 C2H5FN4+ 2 104.0493 0.91
105.0447 C6H5N2+ 2 105.0447 -0.04
106.0651 C7H8N+ 2 106.0651 -0.43
107.0727 C2H8FN4+ 2 107.0728 -0.29
117.0573 C8H7N+ 2 117.0573 -0.35
118.0651 C8H8N+ 2 118.0651 -0.3
119.0492 C8H7O+ 2 119.0491 0.24
129.0447 C8H5N2+ 2 129.0447 0.12
130.0651 C9H8N+ 2 130.0651 -0.27
131.0603 C3H6FN5+ 2 131.0602 1.11
132.0681 C8H8N2+ 2 132.0682 -0.53
133.0758 C3H8FN5+ 2 133.0758 -0.11
134.06 C8H8NO+ 2 134.06 -0.08
142.0527 C9H6N2+ 2 142.0525 1.27
143.0604 C9H7N2+ 2 143.0604 0.39
144.0682 C9H8N2+ 2 144.0682 0.28
147.0677 C4H8FN4O+ 2 147.0677 0.23
155.0602 C5H6FN5+ 2 155.0602 0.48
156.0555 C9H6N3+ 2 156.0556 -0.6
156.068 C5H7FN5+ 2 156.068 -0.26
157.0759 C5H8FN5+ 2 157.0758 0.54
158.0712 C9H8N3+ 2 158.0713 -0.53
159.0552 C4H6FN5O+ 2 159.0551 0.51
159.0916 C10H11N2+ 2 159.0917 -0.22
171.079 C5H8FN6+ 2 171.0789 0.36
174.066 C4H7FN6O+ 2 174.066 0.3
176.0819 C9H10N3O+ 2 176.0818 0.24
182.0711 C6H7FN6+ 2 182.0711 0.14
183.0792 C11H9N3+ 3 183.0791 0.33
184.0867 C6H9FN6+ 2 184.0867 -0.13
185.0708 C6H8FN5O+ 2 185.0707 0.11
188.0319 C8H5F3NO+ 2 188.0318 0.61
193.0761 C13H9N2+ 3 193.076 0.34
194.0647 C5H7F3N5+ 2 194.0648 -0.34
194.0715 C12H8N3+ 4 194.0713 1.01
195.0802 C9H10FN3O+ 3 195.0802 -0.06
196.057 C10H8F2NO+ 2 196.0568 0.93
198.0524 C10H7F3N+ 2 198.0525 -0.61
200.0554 C9H7F3N2+ 1 200.0556 -0.77
206.0711 C8H7FN6+ 2 206.0711 0.08
207.0791 C13H9N3+ 3 207.0791 -0.19
207.0916 C14H11N2+ 3 207.0917 -0.26
208.087 C13H10N3+ 4 208.0869 0.56
213.0632 C10H8F3N2+ 1 213.0634 -1.03
214.0711 C10H9F3N2+ 1 214.0712 -0.72
217.0764 C15H9N2+ 4 217.076 1.82
218.0709 C9H7FN6+ 2 218.0711 -0.89
218.0831 C10H9FN5+ 2 218.0836 -2.43
219.0791 C14H9N3+ 4 219.0791 0.23
220.0871 C14H10N3+ 4 220.0869 0.89
221.0823 C13H9N4+ 4 221.0822 0.53
221.0947 C14H11N3+ 3 221.0947 -0.04
223.0675 C6H8F3N5O+ 4 223.0675 -0.39
225.0634 C11H8F3N2+ 1 225.0634 -0.13
226.0714 C11H9F3N2+ 2 226.0712 0.78
232.0865 C10H9FN6+ 2 232.0867 -1.18
233.0821 C14H9N4+ 3 233.0822 -0.4
233.0947 C15H11N3+ 4 233.0947 -0.08
234.1025 C15H12N3+ 3 234.1026 -0.14
235.0977 C14H11N4+ 3 235.0978 -0.31
236.1185 C15H14N3+ 5 236.1182 1.34
241.0821 C11H10F3N3+ 3 241.0821 0.03
242.0895 C11H11F3N3+ 2 242.09 -1.73
243.0736 C11H10F3N2O+ 3 243.074 -1.42
244.0737 C10H7FN7+ 2 244.0741 -1.71
244.0868 C11H9FN6+ 3 244.0867 0.27
245.0822 C15H9N4+ 4 245.0822 -0.09
245.0947 C16H11N3+ 4 245.0947 -0.04
246.09 C10H9FN7+ 4 246.0898 0.82
247.0977 C10H10FN7+ 3 247.0976 0.23
249.071 C20H9+ 4 249.0699 4.67
257.0821 C16H9N4+ 4 257.0822 -0.36
258.061 C14H8F2N2O+ 2 258.0599 4.14
258.0893 C11H9FN7+ 2 258.0898 -2.01
259.0977 C11H10FN7+ 4 259.0976 0.45
260.1056 C16H12N4+ 4 260.1056 -0.34
261.1133 C11H12FN7+ 3 261.1133 0.03
263.1289 C11H14FN7+ 3 263.1289 -0.16
268.069 C12H9F3N3O+ 5 268.0692 -0.87
272.0816 C12H9FN6O+ 4 272.0816 -0.25
272.0933 C16H10N5+ 3 272.0931 0.91
278.0805 C15H10N4O2+ 2 278.0798 2.28
286.1083 C17H12N5+ 1 286.1087 -1.51
289.1082 C12H12FN7O+ 4 289.1082 0.08
307.1189 C17H16F3NO+ 2 307.1179 3.32
337.103 C24H14FO+ 3 337.1023 1.9
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
56.0495 139363.4 4
78.0338 32904.1 1
80.0494 45702.1 1
83.0602 94062.6 2
91.0542 212523.1 6
104.0494 484367 15
105.0447 107866 3
106.0651 96879.1 3
107.0727 65996.7 2
117.0573 64767.8 2
118.0651 36162.1 1
119.0492 58651.4 1
129.0447 42535.3 1
130.0651 153873.6 4
131.0603 605623.2 18
132.0681 416259.3 13
133.0758 42047 1
134.06 45634.7 1
142.0527 77001.5 2
143.0604 51037.8 1
144.0682 49000.6 1
147.0677 49133 1
155.0602 113387.9 3
156.0555 193897.6 6
156.068 118591.4 3
157.0759 368275.9 11
158.0712 484134.3 15
159.0552 131304.5 4
159.0916 41305.2 1
171.079 435063.4 13
174.066 285743.8 8
176.0819 44674.2 1
182.0711 145104.5 4
183.0792 298453.7 9
184.0867 80764.6 2
185.0708 211427.9 6
188.0319 66311.5 2
193.0761 53056.2 1
194.0647 47409 1
194.0715 45566.9 1
195.0802 69110.5 2
196.057 80642.3 2
198.0524 486195.2 15
200.0554 60978.8 1
206.0711 37777.5 1
207.0791 39182.9 1
207.0916 100288 3
208.087 214012.2 6
213.0632 115313.7 3
214.0711 323005.3 10
217.0764 64209.9 2
218.0709 38000.4 1
218.0831 34001.9 1
219.0791 171178.6 5
220.0871 237932.7 7
221.0823 53860.8 1
221.0947 318241.2 9
223.0675 48489.6 1
225.0634 490096.3 15
226.0714 185191.2 5
232.0865 131982.9 4
233.0821 101531.1 3
233.0947 208868.7 6
234.1025 2887708.5 90
235.0977 294270.8 9
236.1185 54332.6 1
241.0821 548229 17
242.0895 128193 4
243.0736 523244 16
244.0737 82102.5 2
244.0868 794659.4 24
245.0822 1119489.4 35
245.0947 845097.9 26
246.09 5629822 176
247.0977 287369.8 9
249.071 96514.9 3
257.0821 58691.1 1
258.061 97560.5 3
258.0893 62827.2 1
259.0977 31895940 999
260.1056 12027364 376
261.1133 24278780 760
263.1289 798755.8 25
268.069 468139.5 14
272.0816 156355.5 4
272.0933 50475.1 1
278.0805 96739.3 3
286.1083 34059.5 1
289.1082 1343545.9 42
307.1189 849060.2 26
337.103 63770.1 1
//
