ACCESSION: MSBNK-Eawag-EQ358856
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 528.1775
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$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: splash10-0089-4920000000-41fd6570440f9acb13a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
52.0193 C3H2N- 1 52.0193 -0.24
64.0067 C3N2- 1 64.0067 0.37
64.0192 C4H2N- 1 64.0193 -1.13
65.0145 C3HN2- 1 65.0145 0.28
65.9985 C3NO- 1 65.9985 0.04
67.0302 C3H3N2- 1 67.0302 0.57
68.9959 CF3- 1 68.9958 1.47
74.0037 C5N- 1 74.0036 1.32
79.0302 C4H3N2- 1 79.0302 0.23
81.0458 C4H5N2- 1 81.0458 -0.14
90.0352 C6H4N- 2 90.0349 2.75
92.0255 C4H2N3- 1 92.0254 0.43
98.0036 C7N- 1 98.0036 -0.64
100.0191 C2HFN4- 2 100.0191 0.77
103.0302 C6H3N2- 2 103.0302 -0.21
105.0458 C6H5N2- 2 105.0458 -0.02
112.0067 C7N2- 1 112.0067 0.12
115.0302 C7H3N2- 2 115.0302 0.07
116.0507 C8H6N- 2 116.0506 0.92
118.0099 C7HFN- 2 118.0099 0.67
129.0583 C9H7N- 2 129.0584 -0.6
130.0171 C2HFN5O- 2 130.0171 -0.09
130.0409 C2H3FN6- 2 130.0409 0.45
130.0538 C8H6N2- 2 130.0536 1.26
130.0661 C9H8N- 2 130.0662 -0.64
131.0614 C8H7N2- 2 131.0615 -0.62
136.0196 C10H2N- 3 136.0193 2.33
138.0162 C7H2F2N- 2 138.0161 0.59
139.0304 C9H3N2- 2 139.0302 1.43
141.0458 C9H5N2- 2 141.0458 -0.08
143.0048 C8FN2- 1 143.0051 -2.03
144.0566 C3H5FN6- 2 144.0565 0.62
151.0301 C10H3N2- 2 151.0302 -0.34
153.0458 C10H5N2- 2 153.0458 0.05
155.049 C9H5N3- 2 155.0489 0.41
156.0256 C10H3FN- 3 156.0255 0.76
157.0405 C4H4FN5O- 2 157.0405 0.09
157.0767 C5H8FN5- 2 157.0769 -1.48
160.0379 C7H5F3N- 2 160.038 -0.55
163.03 C6H2FN5- 2 163.03 -0.13
169.0519 C9H5N4- 2 169.052 -0.53
170.0718 C5H7FN6- 2 170.0722 -2.24
171.0365 C10H4FN2- 3 171.0364 0.7
171.0676 C9H7N4- 2 171.0676 -0.17
175.0485 C7H6F3N2- 1 175.0489 -1.98
176.0313 C5H3F3N4- 2 176.0315 -1.25
177.0264 C4H2F3N5- 2 177.0268 -1.97
178.041 C11H4N3- 2 178.0411 -0.17
179.0248 C6H2FN5O- 2 179.0249 -0.2
179.0489 C11H5N3- 2 179.0489 0.25
180.0567 C11H6N3- 2 180.0567 -0.23
183.0172 C8H2F3N2- 1 183.0176 -2
183.0363 C11H4FN2- 2 183.0364 -0.38
185.0153 C10H2FN2O- 3 185.0157 -1.86
185.0332 C8H4F3N2- 1 185.0332 -0.3
186.0167 C6N7O- 4 186.017 -1.51
187.0485 C8H6F3N2- 1 187.0489 -1.75
191.0427 C10H5F2N2- 2 191.0426 0.43
193.0583 C10H7F2N2- 2 193.0583 0.06
193.0769 C8H8FN5- 2 193.0769 -0.01
196.0382 C10H5F3N- 4 196.038 1.19
196.0511 C6H5FN6O- 4 196.0514 -1.81
198.0407 C9H5F3N2- 1 198.041 -1.57
198.0483 C16H6- 4 198.0475 4.1
199.0319 C11H4FN2O- 2 199.0313 2.89
199.0489 C9H6F3N2- 1 199.0489 0.37
200.0442 C13H6F2- 3 200.0443 -0.43
200.0635 C16H8- 6 200.0631 1.56
211.0127 C9H2F3N2O- 1 211.0125 1.13
211.049 C10H6F3N2- 2 211.0489 0.49
212.0331 C10H5F3NO- 2 212.0329 1.03
212.0569 C10H6N5O- 2 212.0578 -4.35
213.0646 C10H8F3N2- 2 213.0645 0.63
218.0538 C16H7F- 5 218.0537 0.38
219.0376 C11H5F2N2O- 2 219.0375 0.17
220.0692 C11H8F2N3- 4 220.0692 0.19
222.0419 C11H5F3N2- 2 222.041 3.96
223.0364 C15H5F2- 3 223.0365 -0.31
223.0486 C11H6F3N2- 1 223.0489 -1.33
224.0202 C10H3F3N2O- 2 224.0203 -0.34
236.0444 C16H6F2- 4 236.0443 0.44
237.0274 C11H4F3N2O- 3 237.0281 -3.08
239.0437 C11H6F3N2O- 2 239.0438 -0.38
240.0754 C11H9F3N3- 3 240.0754 0.02
241.0584 C11H8F3N2O- 3 241.0594 -4.03
259.0983 C11H10FN7- 2 259.0987 -1.78
266.0544 C12H7F3N3O- 5 266.0547 -0.94
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
50.0036 3459.1 64
52.0193 3182.6 59
64.0067 364.3 6
64.0192 593.5 11
65.0145 6217.1 115
65.9985 2366.1 44
67.0302 5331.8 99
68.9959 3682.2 68
74.0037 1872.2 34
79.0302 4067.6 75
81.0458 53563.3 999
90.0352 359.2 6
92.0255 7033.3 131
98.0036 4017.9 74
100.0191 610.9 11
103.0302 5194.1 96
105.0458 3121.6 58
112.0067 651 12
115.0302 567.5 10
116.0507 6220.4 116
118.0099 3934.4 73
129.0583 636.8 11
130.0171 485.2 9
130.0409 510.4 9
130.0538 629.1 11
130.0661 7417.4 138
131.0614 9786 182
136.0196 637.1 11
138.0162 735.8 13
139.0304 488.1 9
141.0458 2455.8 45
143.0048 835.6 15
144.0566 6352 118
151.0301 5378.3 100
153.0458 9538.1 177
155.049 14583.3 271
156.0256 1513.6 28
157.0405 413 7
157.0767 765.8 14
160.0379 5863.6 109
163.03 2166.2 40
169.0519 1481.9 27
170.0718 445.2 8
171.0365 4748.1 88
171.0676 37953.2 707
175.0485 584 10
176.0313 1481.5 27
177.0264 505.8 9
178.041 5402.1 100
179.0248 1523.4 28
179.0489 745.4 13
180.0567 3745.2 69
183.0172 587.4 10
183.0363 1438.5 26
185.0153 446.4 8
185.0332 6866.2 128
186.0167 1139.2 21
187.0485 2478.9 46
191.0427 1620.2 30
193.0583 11529.1 215
193.0769 2661 49
196.0382 850.5 15
196.0511 386.2 7
198.0407 8107 151
198.0483 683.5 12
199.0319 3526.8 65
199.0489 408.2 7
200.0442 635 11
200.0635 590.4 11
211.0127 3751.1 69
211.049 4222 78
212.0331 727.8 13
212.0569 606.5 11
213.0646 11282.1 210
218.0538 3595.9 67
219.0376 1799.9 33
220.0692 535.2 9
222.0419 547.3 10
223.0364 3075.6 57
223.0486 1783.4 33
224.0202 3183.2 59
236.0444 1625.1 30
237.0274 570.9 10
239.0437 1547.3 28
240.0754 13205.1 246
241.0584 764.2 14
259.0983 399.1 7
266.0544 1758.9 32
//
