ACCESSION: MSBNK-Eawag-EQ358806
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 90; 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$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-0390000000-7834bc808d80c86e0918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0228 C4H3+ 1 51.0229 -2.28
53.0386 C4H5+ 1 53.0386 -0.5
54.0338 C3H4N+ 1 54.0338 0.27
56.0495 C3H6N+ 1 56.0495 -0.28
63.0229 C5H3+ 2 63.0229 -0.74
65.0386 C5H5+ 2 65.0386 -0.41
77.0384 CH4FN3+ 2 77.0384 0.69
78.0337 C5H4N+ 2 78.0338 -0.97
79.0416 C5H5N+ 2 79.0417 -1.02
79.0542 C6H7+ 2 79.0542 -0.84
80.0494 C5H6N+ 2 80.0495 -1.07
81.0446 C4H5N2+ 1 81.0447 -1.17
82.0525 C4H6N2+ 1 82.0525 -0.97
83.0602 C4H7N2+ 1 83.0604 -1.5
89.0385 C7H5+ 2 89.0386 -0.64
90.0338 C6H4N+ 2 90.0338 -0.06
90.0464 C7H6+ 2 90.0464 0.32
91.0417 C6H5N+ 2 91.0417 -0.01
91.0542 C7H7+ 2 91.0542 -0.18
92.0494 C6H6N+ 2 92.0495 -0.82
93.0572 C6H7N+ 2 93.0573 -0.54
95.0491 C6H7O+ 2 95.0491 -0.33
96.0443 C5H6NO+ 2 96.0444 -0.52
102.0338 C7H4N+ 2 102.0338 -0.35
102.0464 C8H6+ 2 102.0464 -0.41
103.0415 C2H4FN4+ 2 103.0415 0.57
103.0542 C8H7+ 2 103.0542 -0.65
104.0494 C7H6N+ 2 104.0495 -0.73
105.0447 C6H5N2+ 2 105.0447 -0.33
106.0525 C6H6N2+ 2 106.0525 -0.18
106.065 C7H8N+ 2 106.0651 -0.71
107.0729 C7H9N+ 2 107.073 -0.85
110.06 C6H8NO+ 2 110.06 -0.55
114.0337 C3H3FN4+ 2 114.0336 0.74
115.0416 C8H5N+ 2 115.0417 -0.44
115.0541 C9H7+ 2 115.0542 -0.84
116.0369 C7H4N2+ 2 116.0369 -0.17
116.0494 C8H6N+ 2 116.0495 -0.48
117.0446 C2H4FN5+ 2 117.0445 0.47
117.0572 C8H7N+ 2 117.0573 -0.52
118.0524 C2H5FN5+ 2 118.0523 0.59
118.065 C3H7FN4+ 2 118.0649 0.46
119.0491 C8H7O+ 2 119.0491 -0.35
119.0605 C7H7N2+ 2 119.0604 0.8
120.0443 C2H5FN4O+ 2 120.0442 0.83
121.0396 C6H5N2O+ 2 121.0396 -0.74
126.0276 C7H4F2+ 2 126.0276 0.41
127.0352 C2H4F3N3+ 2 127.0352 0.45
128.0494 C9H6N+ 2 128.0495 -0.59
129.0571 C4H6FN4+ 2 129.0571 -0.01
130.0399 C7H4N3+ 2 130.04 -0.33
130.0525 C8H6N2+ 2 130.0525 -0.38
130.0651 C9H8N+ 2 130.0651 -0.27
131.0603 C3H6FN5+ 2 131.0602 1.18
132.0681 C8H8N2+ 2 132.0682 -0.75
133.0262 C6H4F3+ 2 133.026 1.49
133.0521 C8H7NO+ 2 133.0522 -0.64
133.0759 C3H8FN5+ 2 133.0758 0.41
134.0473 C2H5FN5O+ 2 134.0473 0.64
134.0598 C3H7FN4O+ 2 134.0598 -0.08
135.0554 C7H7N2O+ 2 135.0553 0.45
139.0227 C2H2F3N4+ 2 139.0226 0.6
140.0495 C10H6N+ 3 140.0495 -0.18
141.0446 C4H4FN5+ 2 141.0445 0.53
142.0525 C9H6N2+ 2 142.0525 -0.21
143.0477 C8H5N3+ 2 143.0478 -0.48
143.0603 C9H7N2+ 2 143.0604 -0.38
144.0443 C4H5FN4O+ 2 144.0442 0.55
144.0558 C8H6N3+ 2 144.0556 1.16
144.0682 C9H8N2+ 2 144.0682 -0.34
145.0257 C5HN6+ 2 145.0257 0.07
145.0636 C8H7N3+ 2 145.0634 0.77
145.0759 C4H8FN5+ 2 145.0758 0.66
146.06 C9H8NO+ 2 146.06 -0.28
146.0714 C8H8N3+ 2 146.0713 0.66
147.0551 C3H6FN5O+ 2 147.0551 0.14
147.0673 C4H8FN4O+ 2 147.0677 -2.49
148.0555 C4H6F2N4+ 2 148.0555 0.24
149.0708 C3H8FN5O+ 2 149.0707 0.61
151.0354 C9H5F2+ 2 151.0354 -0.09
152.0306 C8H4F2N+ 2 152.0306 -0.47
153.0385 C8H5F2N+ 2 153.0385 0.02
155.0603 C5H6FN5+ 2 155.0602 0.55
156.0555 C4H5FN6+ 2 156.0554 0.62
156.0681 C5H7FN5+ 2 156.068 0.58
157.0261 C8H4F3+ 3 157.026 0.88
157.0635 C9H7N3+ 2 157.0634 0.14
157.076 C10H9N2+ 2 157.076 -0.48
158.0402 C10H5FN+ 3 158.0401 0.67
158.0712 C9H8N3+ 2 158.0713 -0.4
159.0552 C9H7N2O+ 2 159.0553 -0.56
160.0631 C9H8N2O+ 2 160.0631 -0.15
161.0207 C5HN6O+ 2 161.0206 0.34
162.0422 C3H5FN5O2+ 2 162.0422 0.38
166.0463 C9H6F2N+ 2 166.0463 -0.13
166.0651 C12H8N+ 3 166.0651 -0.03
167.0477 C5H4FN6+ 2 167.0476 0.43
167.0605 C11H7N2+ 3 167.0604 0.99
167.073 C12H9N+ 3 167.073 0.3
168.0556 C10H6N3+ 2 168.0556 -0.38
169.0633 C5H6FN6+ 2 169.0632 0.54
171.055 C5H6FN5O+ 2 171.0551 -0.52
171.079 C5H8FN6+ 2 171.0789 0.36
172.0368 C8H5F3N+ 2 172.0369 -0.64
172.0629 C5H7FN5O+ 2 172.0629 0.03
173.0443 C6H3N7+ 2 173.0444 -0.6
173.0512 C10H6FN2+ 3 173.051 1.2
174.059 C10H7FN2+ 3 174.0588 1.16
174.0661 C4H7FN6O+ 2 174.066 0.47
175.0669 C10H8FN2+ 4 175.0666 1.58
176.0819 C9H10N3O+ 2 176.0818 0.46
178.0462 C10H6F2N+ 2 178.0463 -0.35
179.0603 C12H7N2+ 2 179.0604 -0.14
180.0491 C4H5F3N5+ 2 180.0492 -0.48
180.0557 C11H6N3+ 3 180.0556 0.42
180.0682 C12H8N2+ 2 180.0682 0.11
180.0805 C8H9FN4+ 3 180.0806 -0.37
181.0634 C11H7N3+ 2 181.0634 -0.16
181.0757 C7H8FN5+ 2 181.0758 -0.86
182.0712 C11H8N3+ 2 182.0713 -0.35
183.0666 C10H7N4+ 3 183.0665 0.2
183.0791 C11H9N3+ 3 183.0791 0.17
186.016 C6N7O+ 2 186.0159 0.52
186.0524 C9H7F3N+ 2 186.0525 -0.49
187.0486 C8H6F3N2+ 2 187.0478 4.28
190.065 C9H7FN4+ 4 190.0649 0.5
191.0606 C8H6FN5+ 4 191.0602 2.07
191.0728 C9H8FN4+ 4 191.0728 0.05
192.0681 C8H7FN5+ 2 192.068 0.31
193.0567 C5H6F3N5+ 2 193.057 -1.46
193.0638 C12H7N3+ 5 193.0634 2.03
193.076 C13H9N2+ 3 193.076 0.03
194.0715 C12H8N3+ 4 194.0713 0.96
195.0803 C9H10FN3O+ 3 195.0802 0.25
196.0368 C10H5F3N+ 3 196.0369 -0.1
196.0569 C10H8F2NO+ 2 196.0568 0.07
197.0451 C10H6F3N+ 4 197.0447 1.95
198.0524 C10H7F3N+ 2 198.0525 -0.46
199.0478 C9H6F3N2+ 1 199.0478 0.36
200.0553 C9H7F3N2+ 1 200.0556 -1.22
201.0398 C9H6F3NO+ 2 201.0396 0.9
201.0529 C10H8F3O+ 2 201.0522 3.7
205.0574 C11H7F2N2+ 3 205.0572 0.82
205.076 C14H9N2+ 3 205.076 -0.12
206.0714 C13H8N3+ 3 206.0713 0.42
207.0792 C13H9N3+ 3 207.0791 0.44
207.0917 C14H11N2+ 3 207.0917 0.31
208.0869 C13H10N3+ 3 208.0869 -0.11
210.04 C10H5F3N2+ 1 210.0399 0.12
213.027 C9H4F3N2O+ 1 213.027 -0.11
213.0634 C10H8F3N2+ 1 213.0634 -0.09
214.0712 C10H9F3N2+ 1 214.0712 -0.3
216.0682 C15H8N2+ 3 216.0682 0.09
217.0635 C14H7N3+ 3 217.0634 0.14
217.0761 C15H9N2+ 3 217.076 0.12
218.0713 C14H8N3+ 3 218.0713 0.17
218.0837 C10H9FN5+ 2 218.0836 0.23
219.0792 C14H9N3+ 4 219.0791 0.6
219.0915 C10H10FN5+ 3 219.0915 0.25
220.0868 C9H9FN6+ 3 220.0867 0.3
221.0516 C6H6F3N5O+ 4 221.0519 -1.11
221.0823 C13H9N4+ 4 221.0822 0.71
221.0948 C14H11N3+ 3 221.0947 0.14
223.0474 C11H6F3N2+ 1 223.0478 -1.43
224.0554 C11H7F3N2+ 1 224.0556 -0.69
225.0519 C10H5N6O+ 4 225.0519 -0.2
225.0636 C11H8F3N2+ 2 225.0634 0.67
230.0709 C10H7FN6+ 2 230.0711 -0.89
231.079 C15H9N3+ 3 231.0791 -0.21
232.0869 C15H10N3+ 3 232.0869 -0.19
233.0822 C14H9N4+ 3 233.0822 -0.1
233.0948 C15H11N3+ 4 233.0947 0.05
234.0899 C14H10N4+ 3 234.09 -0.25
234.1024 C10H11FN6+ 3 234.1024 -0.06
240.0741 C11H9F3N3+ 2 240.0743 -0.83
241.0827 C16H11F2+ 4 241.0823 1.36
242.0711 C11H7FN6+ 3 242.0711 0.23
242.0897 C11H11F3N3+ 2 242.09 -1.07
243.0791 C16H9N3+ 4 243.0791 0.13
244.0743 C15H8N4+ 4 244.0743 -0.11
245.0823 C15H9N4+ 4 245.0822 0.36
245.0941 C11H10FN6+ 2 245.0945 -1.75
246.09 C10H9FN7+ 4 246.0898 0.82
247.0977 C10H10FN7+ 3 247.0976 0.35
257.082 C11H8FN7+ 3 257.082 0.18
258.0899 C16H10N4+ 4 258.09 -0.26
259.0977 C11H10FN7+ 4 259.0976 0.34
260.1056 C16H12N4+ 4 260.1056 -0.34
261.1133 C11H12FN7+ 3 261.1133 0.03
268.0688 C12H9F3N3O+ 5 268.0692 -1.54
272.0931 C16H10N5+ 3 272.0931 0.25
278.0798 C15H11F3NO+ 2 278.0787 3.94
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
50.0151 70926.7 2
51.0228 59314.3 1
53.0386 175685 5
54.0338 39852.5 1
56.0495 243453.1 8
63.0229 66738.7 2
65.0386 321589.6 10
77.0384 154975.1 5
78.0337 318329.2 10
79.0416 136707.8 4
79.0542 323212.6 10
80.0494 120558.6 4
81.0446 68012.9 2
82.0525 32079 1
83.0602 100163.9 3
89.0385 682668.2 22
90.0338 49239.8 1
90.0464 73057.4 2
91.0417 82621.9 2
91.0542 643886.7 21
92.0494 232045.1 7
93.0572 50314.2 1
95.0491 469710.9 15
96.0443 361270.2 12
102.0338 63968.5 2
102.0464 131443.1 4
103.0415 88345.9 2
103.0542 208103.3 6
104.0494 2700518.2 89
105.0447 703828.7 23
106.0525 39279.1 1
106.065 434910.2 14
107.0729 132138.7 4
110.06 91684.8 3
114.0337 155877.2 5
115.0416 236672 7
115.0541 60046.5 1
116.0369 51032.6 1
116.0494 844255.6 28
117.0446 32383.2 1
117.0572 348547.9 11
118.0524 197397.4 6
118.065 123987.2 4
119.0491 32589.2 1
119.0605 140025.3 4
120.0443 128231.3 4
121.0396 34648 1
126.0276 43067.3 1
127.0352 46758.5 1
128.0494 225923.6 7
129.0446 642534 21
129.0571 106262.5 3
130.0399 246559.5 8
130.0525 160477.3 5
130.0651 407345.8 13
131.0603 2051009.4 68
132.0681 254210 8
133.0262 35291.6 1
133.0521 34833.5 1
133.0759 63750 2
134.0473 157530 5
134.0598 158855.3 5
135.0554 32688.8 1
139.0227 62711.9 2
140.0495 91404.4 3
141.0446 37526.8 1
142.0525 967236.9 32
143.0477 108833.2 3
143.0603 191247.1 6
144.0443 37352.7 1
144.0558 64530.1 2
144.0682 252288.1 8
145.0257 94485 3
145.0636 53440.9 1
145.0759 198602.4 6
146.06 162707.4 5
146.0714 42086.9 1
147.0551 285265.1 9
147.0673 66445.7 2
148.0555 119650 3
149.0708 88252.7 2
151.0354 395755.6 13
152.0306 38148.2 1
153.0385 253181.5 8
155.0603 680677.4 22
156.0555 1522082.9 50
156.0681 283914.2 9
157.0261 31636 1
157.0635 86019.4 2
157.076 292811 9
158.0402 118401.5 3
158.0712 473039.7 15
159.0552 47849.2 1
160.0631 32460.3 1
161.0207 102262.1 3
162.0422 71302.6 2
166.0463 89434.6 2
166.0651 89523.1 2
167.0477 36953.7 1
167.0605 42363.1 1
167.073 37860.1 1
168.0556 35445.4 1
169.0633 141107.9 4
171.055 85826.4 2
171.079 535992.1 17
172.0368 140412.3 4
172.0629 61255.2 2
173.0443 34814.5 1
173.0512 43419.7 1
174.059 37975.8 1
174.0661 491276.9 16
175.0669 56999.3 1
176.0819 43157.3 1
178.0462 131617.5 4
179.0603 66905.2 2
180.0491 36038.1 1
180.0557 48765.4 1
180.0682 51153.9 1
180.0805 91649.5 3
181.0634 64759.6 2
181.0757 68847.5 2
182.0712 344769.3 11
183.0666 33468 1
183.0791 190942.6 6
186.016 52013.7 1
186.0524 97784.4 3
187.0486 57199.9 1
190.065 99408.4 3
191.0606 72510.4 2
191.0728 91815.2 3
192.0681 360277.5 11
193.0567 357083.4 11
193.0638 74053.7 2
193.076 189833.2 6
194.0715 153107.1 5
195.0803 140668.5 4
196.0368 34192.8 1
196.0569 48595.9 1
197.0451 60856.2 2
198.0524 270575.2 9
199.0478 86606.8 2
200.0553 114808.5 3
201.0398 44493.8 1
201.0529 41050 1
205.0574 39058.5 1
205.076 226574.6 7
206.0714 198515.4 6
207.0792 170762.6 5
207.0917 211698.9 7
208.0869 523633 17
210.04 34794.1 1
213.027 47436.3 1
213.0634 367463.2 12
214.0712 533947.9 17
216.0682 150197.1 5
217.0635 63697.5 2
217.0761 186375.8 6
218.0713 642616.4 21
218.0837 245901.8 8
219.0792 1171524.6 39
219.0915 200057.5 6
220.0868 922856.8 30
221.0516 72040.5 2
221.0823 143575.8 4
221.0948 180121.2 5
223.0474 94035.5 3
224.0554 31534.9 1
225.0519 34459.8 1
225.0636 79936.2 2
230.0709 107070.3 3
231.079 84313.2 2
232.0869 837324.2 27
233.0822 160024.2 5
233.0948 683883 22
234.0899 122209.4 4
234.1024 1116265.2 37
240.0741 57505.9 1
241.0827 73771.6 2
242.0711 55153.7 1
242.0897 51487.9 1
243.0791 366855.7 12
244.0743 1543245.5 51
245.0823 5059641 168
245.0941 309548.9 10
246.09 4771008.5 158
247.0977 522567.2 17
257.082 266147.6 8
258.0899 727642.4 24
259.0977 30002424 999
260.1056 1908690.5 63
261.1133 1415594 47
268.0688 44491.4 1
272.0931 39283 1
278.0798 50661.4 1
//
