ACCESSION: MSBNK-Eawag-EQ358854
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$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: splash10-0006-0290000000-5cdcf0a130834a5ce0fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0192 C3H2N- 1 52.0193 -0.63
65.0145 C3HN2- 1 65.0145 -0.49
68.9957 CF3- 1 68.9958 -0.55
79.0303 C4H3N2- 1 79.0302 1.24
81.0458 C4H5N2- 1 81.0458 -0.64
103.0302 C6H3N2- 2 103.0302 0.76
116.0506 C8H6N- 2 116.0506 0.23
144.0567 C8H6N3- 2 144.0567 0.06
153.046 C10H5N2- 2 153.0458 0.97
155.049 C9H5N3- 2 155.0489 0.41
157.0771 C10H9N2- 2 157.0771 -0.33
158.0224 C7H3F3N- 2 158.0223 0.33
160.0378 C5H2N7- 2 160.0377 0.58
169.0521 C9H5N4- 3 169.052 0.83
170.0722 C5H7FN6- 2 170.0722 0.11
171.0676 C9H7N4- 2 171.0676 0.18
173.0519 C5H5F2N5- 2 173.0519 0.4
178.0411 C11H4N3- 2 178.0411 -0.12
179.0494 C11H5N3- 5 179.0489 2.82
180.0568 C11H6N3- 3 180.0567 0.27
185.0332 C8H4F3N2- 1 185.0332 -0.09
187.0488 C8H6F3N2- 1 187.0489 -0.36
191.0064 C9HF2N2O- 2 191.0062 1.03
191.0428 C10H5F2N2- 3 191.0426 1.06
193.0582 C10H7F2N2- 2 193.0583 -0.35
193.077 C8H8FN5- 2 193.0769 0.2
196.038 C10H5F3N- 3 196.038 0.32
196.0515 C6H5FN6O- 3 196.0514 0.33
198.0403 C9H5F3N2- 1 198.041 -3.49
198.0481 C16H6- 5 198.0475 3.29
199.0314 C11H4FN2O- 2 199.0313 0.28
199.049 C9H6F3N2- 2 199.0489 0.67
200.0201 C8H3F3N2O- 2 200.0203 -1.18
203.0434 C8H6F3N2O- 3 203.0438 -1.73
206.036 C12H4N3O- 2 206.036 -0.17
211.0127 C9H2F3N2O- 1 211.0125 1.28
211.0489 C10H6F3N2- 1 211.0489 0.06
212.0332 C10H5F3NO- 2 212.0329 1.55
213.0646 C10H8F3N2- 2 213.0645 0.58
218.0536 C11H6F2N3- 4 218.0535 0.38
219.0376 C11H5F2N2O- 2 219.0375 0.03
222.0411 C11H5F3N2- 2 222.041 0.17
223.0364 C15H5F2- 3 223.0365 -0.36
223.0489 C11H6F3N2- 2 223.0489 0.24
224.0203 C10H3F3N2O- 2 224.0203 -0.21
224.0446 C15H6F2- 4 224.0443 1.45
225.0273 C10H4F3N2O- 3 225.0281 -3.83
226.0427 C17H6O- 3 226.0424 1.14
234.1036 C15H12N3- 3 234.1037 -0.3
236.0445 C16H6F2- 4 236.0443 0.83
237.0282 C11H4F3N2O- 1 237.0281 0.46
237.0486 C11H7F2N2O2- 2 237.0481 1.87
238.0598 C11H7F3N3- 3 238.0598 0.23
239.0438 C11H6F3N2O- 2 239.0438 0.16
240.0755 C16H10F2- 4 240.0756 -0.23
241.0594 C11H8F3N2O- 2 241.0594 0.04
244.0878 C11H9FN6- 3 244.0878 0.08
251.031 C11H4F3N3O- 5 251.0312 -0.62
259.099 C16H11N4- 5 259.0989 0.39
265.0463 C20H6F- 5 265.0459 1.61
266.0546 C12H7F3N3O- 5 266.0547 -0.15
300.0752 C16H9F3N3- 3 300.0754 -0.55
315.0757 C17H10F3N2O- 1 315.0751 1.96
328.1063 C18H13F3N3- 3 328.1067 -1.33
354.1227 C25H16F2- 4 354.1226 0.44
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
52.0192 3171.4 5
65.0145 866.5 1
68.9957 3915 6
79.0303 1029.7 1
81.0458 22511.1 36
103.0302 709.2 1
116.0506 7018.9 11
144.0567 3348.3 5
153.046 845 1
155.049 3993.4 6
157.0771 28265 46
158.0224 989.6 1
160.0378 7416.5 12
169.0521 816.2 1
170.0722 1753.4 2
171.0676 87717.6 143
173.0519 5956 9
178.0411 6036.6 9
179.0494 631.8 1
180.0568 7901.3 12
185.0332 5682 9
187.0488 7887.3 12
191.0064 2167.2 3
191.0428 885.7 1
193.0582 29731.4 48
193.077 11304.7 18
196.038 2807.6 4
196.0515 5776.1 9
198.0403 8866 14
198.0481 2228 3
199.0314 8149.1 13
199.049 1891.2 3
200.0201 993.6 1
203.0434 6674.2 10
206.036 5779.2 9
211.0127 6120.7 10
211.0489 13804.6 22
212.0332 2190.8 3
213.0646 81045.9 132
218.0536 13753.6 22
219.0376 18294 29
222.0411 730.9 1
223.0364 5552.3 9
223.0489 14121.7 23
224.0203 6225.1 10
224.0446 846 1
225.0273 687.8 1
226.0427 9054.9 14
234.1036 9457.3 15
236.0445 4034.7 6
237.0282 2032.5 3
237.0486 627.2 1
238.0598 2121.4 3
239.0438 57767 94
240.0755 610536.6 999
241.0594 14313.5 23
244.0878 4347.2 7
251.031 13896.8 22
259.099 1772.6 2
265.0463 1479.2 2
266.0546 123184.6 201
300.0752 808.5 1
315.0757 761.3 1
328.1063 2336.3 3
354.1227 1026.9 1
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