ACCESSION: MSBNK-Eawag-EQ358805
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0a4i-0190000000-5cc32e0bf9ad1cbe4ae8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -3.52
56.0495 C3H6N+ 1 56.0495 -0.1
65.0386 C5H5+ 2 65.0386 -0.25
77.0382 CH4FN3+ 2 77.0384 -2.16
79.0542 C6H7+ 2 79.0542 -0.84
80.0494 C5H6N+ 2 80.0495 -0.44
81.0445 C4H5N2+ 1 81.0447 -2.4
83.0603 C4H7N2+ 1 83.0604 -0.9
89.0385 C7H5+ 2 89.0386 -1.08
91.0542 C7H7+ 2 91.0542 -0.4
95.0491 C6H7O+ 2 95.0491 -0.12
103.0542 C8H7+ 2 103.0542 -0.26
104.0494 C2H5FN4+ 2 104.0493 0.91
105.0446 C6H5N2+ 2 105.0447 -0.81
106.0651 C7H8N+ 2 106.0651 -0.52
107.0729 C2H8FN4+ 2 107.0728 0.93
110.0599 CH7FN4O+ 2 110.0598 0.9
114.0337 C3H3FN4+ 2 114.0336 0.74
116.0494 C8H6N+ 2 116.0495 -0.48
118.0524 C2H5FN5+ 2 118.0523 0.26
118.0649 C3H7FN4+ 2 118.0649 -0.13
119.0488 C3H6FN3O+ 2 119.0489 -0.85
119.0603 C7H7N2+ 2 119.0604 -0.71
128.0495 C9H6N+ 2 128.0495 0.19
129.0446 C8H5N2+ 2 129.0447 -0.66
129.057 C4H6FN4+ 2 129.0571 -0.55
130.04 C7H4N3+ 2 130.04 0.05
130.0526 C8H6N2+ 2 130.0525 0.23
130.065 C9H8N+ 2 130.0651 -0.74
131.0603 C3H6FN5+ 2 131.0602 1.11
132.0681 C8H8N2+ 2 132.0682 -0.75
133.0759 C3H8FN5+ 2 133.0758 0.64
134.0599 C3H7FN4O+ 2 134.0598 0.59
142.0525 C9H6N2+ 2 142.0525 -0.42
143.0476 C8H5N3+ 2 143.0478 -1.25
144.0442 C4H5FN4O+ 2 144.0442 0.14
144.0555 C3H5FN6+ 2 144.0554 0.6
144.0682 C9H8N2+ 2 144.0682 -0.14
145.0757 C4H8FN5+ 2 145.0758 -0.52
146.06 C9H8NO+ 2 146.06 -0.14
147.0551 C3H6FN5O+ 2 147.0551 0.21
147.0677 C4H8FN4O+ 2 147.0677 0.1
148.0557 C9H7FN+ 2 148.0557 0.11
149.0709 C8H9N2O+ 2 149.0709 -0.13
151.0353 C9H5F2+ 2 151.0354 -0.22
155.0603 C10H7N2+ 2 155.0604 -0.61
156.0555 C4H5FN6+ 2 156.0554 0.49
156.0681 C5H7FN5+ 2 156.068 0.58
157.0636 C9H7N3+ 2 157.0634 0.84
157.0759 C10H9N2+ 2 157.076 -0.54
158.04 C10H5FN+ 3 158.0401 -0.4
158.0712 C9H8N3+ 2 158.0713 -0.53
159.0551 C4H6FN5O+ 2 159.0551 0.13
162.0422 C3H5FN5O2+ 2 162.0422 0.19
166.0651 C12H8N+ 3 166.0651 -0.4
168.0682 C11H8N2+ 2 168.0682 0.12
169.0633 C5H6FN6+ 2 169.0632 0.48
170.0708 C5H7FN6+ 2 170.0711 -1.55
171.0551 C5H6FN5O+ 2 171.0551 -0.06
171.079 C5H8FN6+ 2 171.0789 0.42
172.0367 C8H5F3N+ 2 172.0369 -0.7
172.0627 C5H7FN5O+ 2 172.0629 -1.19
174.0661 C9H8N3O+ 2 174.0662 -0.56
175.0666 C10H8FN2+ 2 175.0666 -0.25
176.0819 C9H10N3O+ 2 176.0818 0.18
178.0459 C5H5F3N4+ 2 178.0461 -0.8
180.0806 C8H9FN4+ 4 180.0806 0.41
181.0629 C11H7N3+ 2 181.0634 -3.09
181.0757 C7H8FN5+ 2 181.0758 -0.58
182.0712 C11H8N3+ 2 182.0713 -0.46
183.0791 C11H9N3+ 2 183.0791 -0.16
184.0867 C6H9FN6+ 2 184.0867 -0.02
185.0704 C6H8FN5O+ 3 185.0707 -1.73
188.0318 C8H5F3NO+ 2 188.0318 0.29
190.0651 C14H8N+ 4 190.0651 -0.08
192.068 C8H7FN5+ 2 192.068 -0.16
193.0567 C5H6F3N5+ 2 193.057 -1.56
194.0644 C5H7F3N5+ 2 194.0648 -2.15
194.0715 C12H8N3+ 4 194.0713 1.17
194.0838 C13H10N2+ 2 194.0838 -0.51
196.0569 C10H8F2NO+ 2 196.0568 0.07
198.0524 C10H7F3N+ 2 198.0525 -0.61
199.0477 C9H6F3N2+ 1 199.0478 -0.55
200.0553 C9H7F3N2+ 1 200.0556 -1.67
201.0396 C9H6F3NO+ 2 201.0396 0.05
205.0577 C11H7F2N2+ 3 205.0572 2.63
206.0713 C13H8N3+ 3 206.0713 -0.07
206.083 C9H9FN5+ 2 206.0836 -3.25
207.0791 C13H9N3+ 3 207.0791 0.15
207.0915 C9H10FN5+ 2 207.0915 0.02
208.0869 C13H10N3+ 3 208.0869 -0.26
209.0823 C12H9N4+ 4 209.0822 0.75
213.0266 C9H4F3N2O+ 3 213.027 -1.85
213.0632 C10H8F3N2+ 1 213.0634 -1.12
214.0711 C10H9F3N2+ 1 214.0712 -0.44
216.0686 C15H8N2+ 4 216.0682 1.76
217.0761 C15H9N2+ 3 217.076 0.12
218.0711 C9H7FN6+ 2 218.0711 -0.11
218.0837 C10H9FN5+ 2 218.0836 0
219.079 C14H9N3+ 3 219.0791 -0.36
219.0915 C10H10FN5+ 2 219.0915 0.02
220.0869 C14H10N3+ 3 220.0869 -0.2
221.0517 C6H6F3N5O+ 4 221.0519 -0.71
221.0821 C13H9N4+ 3 221.0822 -0.19
221.0945 C9H10FN6+ 2 221.0945 -0.18
223.0476 C11H6F3N2+ 1 223.0478 -0.53
224.0553 C11H7F3N2+ 1 224.0556 -1.45
225.0519 C10H5N6O+ 4 225.0519 -0.02
225.0631 C11H8F3N2+ 1 225.0634 -1.29
226.0716 C11H9F3N2+ 2 226.0712 1.71
230.0712 C15H8N3+ 3 230.0713 -0.1
232.0868 C10H9FN6+ 3 232.0867 0.2
233.0821 C14H9N4+ 3 233.0822 -0.27
233.0946 C10H10FN6+ 3 233.0945 0.35
234.1025 C10H11FN6+ 3 234.1024 0.37
235.0978 C14H11N4+ 3 235.0978 -0.18
240.0741 C11H9F3N3+ 2 240.0743 -0.74
241.0822 C11H10F3N3+ 3 241.0821 0.23
242.0898 C11H11F3N3+ 2 242.09 -0.78
244.0739 C10H7FN7+ 2 244.0741 -0.89
244.0868 C11H9FN6+ 3 244.0867 0.31
245.0824 C15H9N4+ 5 245.0822 0.97
245.0946 C11H10FN6+ 3 245.0945 0.09
246.09 C10H9FN7+ 4 246.0898 0.7
247.0977 C10H10FN7+ 3 247.0976 0.39
249.0706 C20H9+ 6 249.0699 3.02
257.0816 C11H8FN7+ 2 257.082 -1.61
258.0897 C11H9FN7+ 3 258.0898 -0.22
259.0977 C11H10FN7+ 4 259.0976 0.22
260.1055 C11H11FN7+ 4 260.1054 0.32
261.1133 C11H12FN7+ 3 261.1133 0.14
272.0932 C16H10N5+ 3 272.0931 0.47
278.0801 C15H11F3NO+ 1 278.0787 4.84
286.1084 C17H12N5+ 1 286.1087 -1.09
289.1078 C12H12FN7O+ 4 289.1082 -1.51
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
53.0384 42335.2 1
56.0495 235660 6
65.0386 125235.9 3
77.0382 49096.4 1
79.0542 161947 4
80.0494 89792.2 2
81.0445 39672.2 1
83.0603 124422.9 3
89.0385 226988.4 6
91.0542 410838.3 12
95.0491 137798.2 4
103.0542 80732.7 2
104.0494 1526624 44
105.0446 314992.1 9
106.0651 311246.6 9
107.0729 153598.4 4
110.0599 64217.4 1
114.0337 78119.9 2
116.0494 532750.1 15
118.0524 92194 2
118.0649 62086.1 1
119.0488 39259.9 1
119.0603 114322.3 3
128.0495 103605.4 3
129.0446 234361.1 6
129.057 47676.2 1
130.04 65905 1
130.0526 69427.8 2
130.065 343527.1 10
131.0603 1548485.8 45
132.0681 366984.6 10
133.0759 115160.6 3
134.0599 124849.5 3
142.0525 466242 13
143.0476 41308.4 1
144.0442 37872.6 1
144.0555 36726.6 1
144.0682 168270.7 4
145.0757 34329.6 1
146.06 82642.4 2
147.0551 106137 3
147.0677 80805 2
148.0557 88374.4 2
149.0709 92807.4 2
151.0353 158263 4
155.0603 366628.3 10
156.0555 795113.3 23
156.0681 283209 8
157.0636 75284 2
157.0759 504098.6 14
158.04 62329.8 1
158.0712 716029.8 21
159.0551 95396.3 2
162.0422 37310.2 1
166.0651 39191.7 1
168.0682 39962 1
169.0633 77959.5 2
170.0708 63884.2 1
171.0551 52208.5 1
171.079 654515.2 19
172.0367 77745.3 2
172.0627 72021 2
174.0661 626526.2 18
175.0666 41908.2 1
176.0819 83429 2
178.0459 100628.6 2
180.0806 51498.7 1
181.0629 44721.7 1
181.0757 38141.9 1
182.0712 292960.1 8
183.0791 277676.1 8
184.0867 64924.1 1
185.0704 34959.8 1
188.0318 100930.5 2
190.0651 66435.6 1
192.068 133709.4 3
193.0567 97542.3 2
194.0644 502552.3 14
194.0715 82736.7 2
194.0838 77716.9 2
196.0569 85395.5 2
198.0524 554969.2 16
199.0477 77405.2 2
200.0553 137259 4
201.0396 42341.6 1
205.0577 73995.2 2
206.0713 114388.2 3
206.083 98292.9 2
207.0791 109226.6 3
207.0915 296711.6 8
208.0869 451554.1 13
209.0823 42921.1 1
213.0266 50584.8 1
213.0632 246782.2 7
214.0711 781744.4 22
216.0686 63302.2 1
217.0761 178206.6 5
218.0711 192490.2 5
218.0837 177441 5
219.079 742337.6 21
219.0915 238483.3 7
220.0869 594546.8 17
221.0517 99615.2 2
221.0821 106665.7 3
221.0945 325297 9
223.0476 39235.5 1
224.0553 34930.2 1
225.0519 37739.4 1
225.0631 259217.8 7
226.0716 69453 2
230.0712 41248.9 1
232.0868 403066.2 11
233.0821 154624.5 4
233.0946 587370 17
234.1025 2713757.8 79
235.0978 242427.6 7
240.0741 92912.5 2
241.0822 398254.3 11
242.0898 135238.1 3
244.0739 180599.3 5
244.0868 810853.7 23
245.0824 3194963 93
245.0946 578985.1 17
246.09 8032397.5 236
247.0977 542354.9 15
249.0706 34325.4 1
257.0816 91138.7 2
258.0897 128814.8 3
259.0977 33990368 999
260.1055 4593579 135
261.1133 7647733 224
272.0932 56177.2 1
278.0801 117242.7 3
286.1084 47153.9 1
289.1078 60201 1
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