ACCESSION: MSBNK-Eawag-EQ358809
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0h0a-9720000000-5868b8d3e3c7531fdfcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.28
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 -0.02
53.0135 C2HN2+ 1 53.0134 0.86
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.16
55.0416 C3H5N+ 1 55.0417 -0.19
56.0495 C3H6N+ 1 56.0495 -0.1
57.0135 C3H2F+ 1 57.0135 -0.26
61.0072 C5H+ 2 61.0073 -0.6
62.0151 C5H2+ 2 62.0151 -0.19
63.0229 C5H3+ 2 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.4
64.0307 C5H4+ 2 64.0308 -0.18
65.0022 C4HO+ 1 65.0022 -0.32
65.026 C4H3N+ 1 65.026 -0.01
65.0386 C5H5+ 2 65.0386 -0.25
66.0464 C5H6+ 2 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 2 67.0542 -0.7
68.0495 C4H6N+ 1 68.0495 0.06
68.9946 CF3+ 1 68.9947 -0.16
74.0151 C6H2+ 2 74.0151 -0.7
75.004 C3HF2+ 1 75.0041 -0.71
75.0229 C6H3+ 2 75.0229 -0.62
76.0181 C5H2N+ 2 76.0182 -0.99
76.0307 C6H4+ 2 76.0308 -0.94
77.0385 CH4FN3+ 2 77.0384 1.6
78.0338 C5H4N+ 2 78.0338 -0.58
78.0464 C6H6+ 2 78.0464 -0.28
79.0416 C5H5N+ 2 79.0417 -0.89
79.0542 C6H7+ 2 79.0542 -0.72
80.0368 C4H4N2+ 1 80.0369 -1.24
80.0494 C5H6N+ 2 80.0495 -0.69
81.0135 C5H2F+ 2 81.0135 -0.68
81.0335 C5H5O+ 2 81.0335 -0.01
81.0447 C4H5N2+ 1 81.0447 -0.8
82.0212 F2H2N3+ 2 82.0211 0.85
82.0525 C4H6N2+ 1 82.0525 -0.24
83.029 F2H3N3+ 2 83.029 0.9
83.0603 C4H7N2+ 1 83.0604 -0.66
86.015 C7H2+ 2 86.0151 -0.71
87.0103 C6HN+ 2 87.0104 -0.58
87.0229 C7H3+ 2 87.0229 -0.07
88.0122 C4H2F2+ 1 88.0119 3.09
88.0182 C6H2N+ 2 88.0182 -0.18
88.0307 C7H4+ 2 88.0308 -0.59
89.026 C6H3N+ 2 89.026 -0.46
89.0386 C7H5+ 2 89.0386 -0.3
90.0339 C6H4N+ 2 90.0338 0.38
90.0464 C7H6+ 2 90.0464 0.2
91.0416 C6H5N+ 2 91.0417 -0.34
91.0542 C7H7+ 2 91.0542 0.04
92.0368 C5H4N2+ 2 92.0369 -0.86
92.0494 C6H6N+ 2 92.0495 -0.39
93.0135 C6H2F+ 2 93.0135 0.16
93.0448 C5H5N2+ 2 93.0447 0.6
93.0573 C6H7N+ 2 93.0573 0.32
94.0413 C6H6O+ 2 94.0413 0.25
95.0491 C6H7O+ 2 95.0491 -0.12
96.0372 C6H5F+ 2 96.037 2.5
96.0443 C5H6NO+ 2 96.0444 -0.42
98.0151 C8H2+ 2 98.0151 -0.12
99.0041 C5HF2+ 2 99.0041 -0.23
99.0229 C8H3+ 2 99.0229 -0.27
100.0181 C7H2N+ 2 100.0182 -0.45
101.0198 C5H3F2+ 2 101.0197 0.17
101.0261 C7H3N+ 2 101.026 1.28
101.0386 C8H5+ 2 101.0386 -0.16
102.0338 C7H4N+ 2 102.0338 -0.15
102.0463 C8H6+ 2 102.0464 -0.6
103.029 C6H3N2+ 2 103.0291 -0.63
103.0416 C7H5N+ 2 103.0417 -0.3
103.0543 C8H7+ 2 103.0542 0.42
104.0494 C7H6N+ 2 104.0495 -0.53
105.0447 C6H5N2+ 2 105.0447 -0.14
106.0651 C7H8N+ 2 106.0651 -0.62
107.0291 C7H4F+ 2 107.0292 -0.32
108.0244 C6H3FN+ 2 108.0244 -0.13
109.0447 C7H6F+ 2 109.0448 -0.5
110.0601 C6H8NO+ 2 110.06 0.54
111.0043 C6HF2+ 2 111.0041 1.87
111.0232 C9H3+ 2 111.0229 2.28
111.0315 C5H5NO2+ 2 111.0315 0.18
112.0119 C6H2F2+ 2 112.0119 -0.34
113.0196 CH2F3N3+ 2 113.0195 0.33
113.0386 C9H5+ 2 113.0386 0.03
114.0338 C8H4N+ 2 114.0338 -0.05
114.0463 C4H5FN3+ 2 114.0462 0.69
115.0416 C8H5N+ 2 115.0417 -0.18
115.0542 C9H7+ 2 115.0542 -0.58
116.0369 C7H4N2+ 2 116.0369 0.18
116.0495 C8H6N+ 2 116.0495 -0.13
117.0448 C7H5N2+ 2 117.0447 0.9
117.0572 C8H7N+ 2 117.0573 -0.43
118.0524 C2H5FN5+ 2 118.0523 0.59
118.0651 C8H8N+ 2 118.0651 -0.39
119.0491 C8H7O+ 2 119.0491 -0.51
119.0604 C7H7N2+ 2 119.0604 0.13
120.0207 C7H4O2+ 2 120.0206 0.91
120.037 C8H5F+ 2 120.037 0
120.0443 C7H6NO+ 2 120.0444 -0.34
121.0396 C6H5N2O+ 2 121.0396 -0.41
122.0401 C7H5FN+ 2 122.0401 0.3
123.0229 C10H3+ 3 123.0229 -0.3
124.0182 C9H2N+ 2 124.0182 0.12
125.0197 C7H3F2+ 2 125.0197 -0.34
125.0385 C10H5+ 3 125.0386 -0.77
126.0276 C7H4F2+ 2 126.0276 0.1
126.0339 C9H4N+ 2 126.0338 0.51
126.0465 C10H6+ 3 126.0464 0.62
127.0291 C8H3N2+ 2 127.0291 0.2
127.0356 C7H5F2+ 2 127.0354 1.39
127.0416 C9H5N+ 2 127.0417 -0.32
127.0541 C5H6FN3+ 3 127.054 0.58
128.0494 C9H6N+ 2 128.0495 -0.36
129.0447 C8H5N2+ 2 129.0447 -0.35
130.04 C7H4N3+ 2 130.04 0.05
130.0527 C8H6N2+ 2 130.0525 0.93
131.0296 C9H4F+ 3 131.0292 3.32
131.0604 C3H6FN5+ 2 131.0602 1.41
132.0181 C6H3F3+ 2 132.0181 -0.2
132.0246 C8H3FN+ 2 132.0244 1.11
132.0442 C3H5FN4O+ 2 132.0442 0.15
132.0569 C9H8O+ 2 132.057 -0.35
133.0263 C6H4F3+ 3 133.026 2.47
133.0521 C8H7NO+ 2 133.0522 -0.57
134.0476 C7H6N2O+ 2 134.0475 1.09
134.0598 C3H7FN4O+ 2 134.0598 -0.3
137.0386 C11H5+ 3 137.0386 0.17
138.0338 C10H4N+ 3 138.0338 -0.33
139.0228 C2H2F3N4+ 2 139.0226 1.32
139.036 C8H5F2+ 3 139.0354 4.58
139.0417 C10H5N+ 3 139.0417 0
139.0541 C11H7+ 3 139.0542 -0.7
140.0306 C7H4F2N+ 2 140.0306 -0.3
140.0369 C9H4N2+ 2 140.0369 -0.07
140.0494 C10H6N+ 3 140.0495 -0.47
141.026 C6H3F2N2+ 2 141.0259 0.63
141.0448 C9H5N2+ 2 141.0447 0.32
141.0573 C10H7N+ 3 141.0573 0
142.0525 C9H6N2+ 2 142.0525 0
143.0102 C7H2F3+ 1 143.0103 -0.57
143.0484 C8H5N3+ 3 143.0478 3.92
143.0604 C9H7N2+ 2 143.0604 -0.03
144.0446 C9H6NO+ 2 144.0444 1.73
144.0555 C3H5FN6+ 2 144.0554 0.18
144.0684 C9H8N2+ 2 144.0682 1.04
145.026 C7H4F3+ 2 145.026 0.2
145.0758 C4H8FN5+ 2 145.0758 -0.45
146.0401 C9H5FN+ 2 146.0401 0.25
146.06 C9H8NO+ 2 146.06 0.07
147.0354 C8H4FN2+ 2 147.0353 0.59
147.0552 C8H7N2O+ 2 147.0553 -0.61
148.0305 C7H3FN3+ 3 148.0306 -0.28
148.0558 C9H7FN+ 2 148.0557 0.51
149.0193 C4H2F3N3+ 2 149.0195 -1.3
149.0387 C12H5+ 3 149.0386 1.1
150.0338 C11H4N+ 3 150.0338 0.03
150.0463 C12H6+ 3 150.0464 -0.41
151.0418 C11H5N+ 3 151.0417 0.66
152.0495 C11H6N+ 3 152.0495 -0.1
152.0623 C12H8+ 4 152.0621 1.44
153.0385 C8H5F2N+ 2 153.0385 0.48
153.0445 C5H4FN5+ 2 153.0445 -0.16
153.0572 C6H6FN4+ 3 153.0571 0.52
154.0401 C9H4N3+ 2 154.04 0.95
154.0526 C10H6N2+ 2 154.0525 0.46
155.0604 C10H7N2+ 2 155.0604 0.36
156.0556 C9H6N3+ 2 156.0556 -0.47
157.0522 C10H7NO+ 3 157.0522 -0.22
159.0552 C9H7N2O+ 2 159.0553 -0.62
162.0338 C12H4N+ 3 162.0338 -0.16
163.0541 C13H7+ 3 163.0542 -0.59
164.0494 C12H6N+ 3 164.0495 -0.28
165.0448 C11H5N2+ 2 165.0447 0.21
165.0573 C12H7N+ 3 165.0573 0.06
166.0461 C4H5F3N4+ 2 166.0461 -0.19
166.0525 C11H6N2+ 2 166.0525 -0.12
167.0481 C10H5N3+ 3 167.0478 1.74
168.0443 C11H6NO+ 3 168.0444 -0.36
168.0558 C10H6N3+ 3 168.0556 1.17
168.0682 C11H8N2+ 2 168.0682 0.12
169.0395 C10H5N2O+ 2 169.0396 -0.59
169.0523 C11H7NO+ 3 169.0522 0.44
169.0645 C2H7F2N6O+ 3 169.0644 0.94
170.0602 C11H8NO+ 3 170.06 0.82
171.0554 C10H7N2O+ 2 171.0553 0.71
172.0366 C6H2N7+ 2 172.0366 0
173.051 C10H6FN2+ 2 173.051 0.16
175.0416 C13H5N+ 4 175.0417 -0.23
176.0307 C10H4F2N+ 3 176.0306 0.16
177.0448 C12H5N2+ 3 177.0447 0.65
178.0525 C12H6N2+ 2 178.0525 -0.17
179.0604 C12H7N2+ 2 179.0604 0.2
180.0555 C11H6N3+ 2 180.0556 -0.46
181.052 C7H6FN4O+ 3 181.052 -0.2
182.0717 C11H8N3+ 5 182.0713 2.51
183.0553 C11H7N2O+ 2 183.0553 0.11
186.0424 C10H6N2O2+ 3 186.0424 0.27
188.0495 C14H6N+ 4 188.0495 -0.03
189.0447 C13H5N2+ 2 189.0447 -0.24
190.0525 C13H6N2+ 2 190.0525 -0.47
190.0651 C14H8N+ 5 190.0651 0.02
191.048 C12H5N3+ 4 191.0478 1.26
191.0602 C8H6FN5+ 2 191.0602 0.39
191.073 C14H9N+ 5 191.073 0.21
192.0556 C12H6N3+ 2 192.0556 -0.28
192.068 C8H7FN5+ 2 192.068 0.26
193.0637 C12H7N3+ 4 193.0634 1.15
195.0317 C12H5NO2+ 3 195.0315 1.33
195.0553 C12H7N2O+ 2 195.0553 -0.2
197.0705 C7H8FN5O+ 3 197.0707 -1.06
202.0525 C14H6N2+ 3 202.0525 -0.2
203.0604 C6H7F2N5O+ 3 203.0613 -4.67
204.0556 C13H6N3+ 3 204.0556 0.03
204.0677 C9H7FN5+ 2 204.068 -1.57
205.0512 C12H5N4+ 5 205.0509 1.65
205.0764 C14H9N2+ 4 205.076 1.73
206.0712 C8H7FN6+ 2 206.0711 0.47
207.0557 C13H7N2O+ 2 207.0553 1.74
207.0657 C7H6FN7+ 2 207.0663 -3.1
207.0786 C8H8FN6+ 2 207.0789 -1.44
208.0632 C13H8N2O+ 2 208.0631 0.51
209.071 C13H9N2O+ 2 209.0709 0.34
217.0635 C14H7N3+ 4 217.0634 0.33
218.0713 C14H8N3+ 3 218.0713 0.21
222.0664 C13H8N3O+ 2 222.0662 0.91
228.0557 C7H6F2N6O+ 4 228.0566 -3.76
229.0506 C9H4FN7+ 2 229.0507 -0.36
229.0634 C15H7N3+ 3 229.0634 -0.34
230.0714 C15H8N3+ 4 230.0713 0.42
231.0666 C14H7N4+ 4 231.0665 0.51
231.079 C15H9N3+ 3 231.0791 -0.21
242.059 C7H6F2N7O+ 5 242.0596 -2.61
242.0705 C11H7FN6+ 2 242.0711 -2.25
243.0666 C15H7N4+ 4 243.0665 0.36
244.0744 C15H8N4+ 4 244.0743 0.01
255.0666 C16H7N4+ 4 255.0665 0.15
257.0821 C16H9N4+ 4 257.0822 -0.24
PK$NUM_PEAK: 249
PK$PEAK: m/z int. rel.int.
50.0151 1255268 628
51.0229 932603.1 467
52.0182 155567.3 77
52.0307 45879.1 22
53.0022 105445.2 52
53.0135 49685.1 24
53.0386 364878.1 182
54.0338 163909.3 82
55.0179 38092.8 19
55.0416 14991 7
56.0495 101128.6 50
57.0135 207411.8 103
61.0072 170431.2 85
62.0151 789045.2 395
63.0229 1993849.5 999
64.0182 177939.2 89
64.0307 103742.3 51
65.0022 118953 59
65.026 111844.2 56
65.0386 631579.2 316
66.0464 109218.6 54
67.0417 36931.1 18
67.0542 7447.1 3
68.0495 10964 5
68.9946 111721.2 55
74.0151 509854 255
75.004 238175.7 119
75.0229 1756874.2 880
76.0181 752586.4 377
76.0307 350211.5 175
77.0385 688267.9 344
78.0338 1070858.4 536
78.0464 62787.9 31
79.0416 218824.8 109
79.0542 43837.1 21
80.0368 10704 5
80.0494 61843.1 30
81.0135 184765.3 92
81.0335 111360.4 55
81.0447 126663.4 63
82.0212 11320.3 5
82.0525 7302.6 3
83.029 77694 38
83.0603 14579.6 7
86.015 116675.7 58
87.0103 48237.5 24
87.0229 300244.9 150
88.0122 49303.3 24
88.0182 337090.2 168
88.0307 290679 145
89.026 115347.7 57
89.0386 1407364.6 705
90.0339 253769.1 127
90.0464 225307.4 112
91.0416 159811.2 80
91.0542 226469.5 113
92.0368 15324.3 7
92.0494 112065.9 56
93.0135 62669.7 31
93.0448 7798.2 3
93.0573 10662.2 5
94.0413 33922.9 16
95.0491 1020443.2 511
96.0372 56109.8 28
96.0443 984041.4 493
98.0151 80843.3 40
99.0041 88925.7 44
99.0229 169221.8 84
100.0181 251553.8 126
101.0198 60473.1 30
101.0261 27621.7 13
101.0386 58549.9 29
102.0338 629657.2 315
102.0463 167393.9 83
103.029 88255.5 44
103.0416 160649 80
103.0543 15698.4 7
104.0494 765993.2 383
105.0447 806219.4 403
106.0651 62203.7 31
107.0291 116004.8 58
108.0244 34862.3 17
109.0447 33517.2 16
110.0601 25243.2 12
111.0043 13500.2 6
111.0232 13716.7 6
111.0315 76185.1 38
112.0119 42805.2 21
113.0196 55899.3 28
113.0386 190423.9 95
114.0338 554455.8 277
114.0463 48988.4 24
115.0416 220377.3 110
115.0542 104525 52
116.0369 78317.9 39
116.0495 195682.3 98
117.0448 27409.2 13
117.0572 236174.3 118
118.0524 65743.2 32
118.0651 43198.7 21
119.0491 35690.4 17
119.0604 11688.2 5
120.0207 12327.3 6
120.037 32769.5 16
120.0443 204170.3 102
121.0396 109591.6 54
122.0401 32952.3 16
123.0229 59901.2 30
123.0352 105141.6875 52
124.0182 62699.7 31
125.0197 329970.8 165
125.0385 85012.7 42
126.0276 28208.3 14
126.0339 50753.1 25
126.0465 64206.6 32
127.0291 16206.3 8
127.0356 49307.1 24
127.0416 87095.2 43
127.0541 12085.9 6
128.0494 193098.3 96
129.0447 689310.1 345
130.04 517643.5 259
130.0527 27240.7 13
131.0296 47728.1 23
131.0604 194408.5 97
132.0181 48102.8 24
132.0246 28734.4 14
132.0442 33999.9 17
132.0569 16758 8
133.0263 6541.7 3
133.0521 13958.6 6
134.0476 10331.7 5
134.0598 49804.6 24
137.0386 174796.8 87
138.0338 200866.7 100
139.0228 38080.4 19
139.036 15722.6 7
139.0417 122169.2 61
139.0541 115881.5 58
140.0306 97272.7 48
140.0369 40976.6 20
140.0494 269710.9 135
141.026 66873.6 33
141.0448 34545 17
141.0573 27116 13
142.0525 127883.5 64
143.0102 16334.2 8
143.0484 55926 28
143.0604 41257.5 20
144.0446 11131.1 5
144.0555 28974.6 14
144.0684 10854.1 5
145.026 127949.9 64
145.0758 13244.8 6
146.0401 28611.8 14
146.06 37101.1 18
147.0354 53815.4 26
147.0552 70235.7 35
148.0305 41098.6 20
148.0558 12095.6 6
149.0193 8185.3 4
149.0387 52163.5 26
150.0338 66125 33
150.0463 149829.8 75
151.0418 78921.9 39
152.0495 111051.4 55
152.0623 32259.2 16
153.0385 26572.9 13
153.0445 147915.3 74
153.0572 51490.5 25
154.0401 102397.8 51
154.0526 30609 15
155.0604 140826.6 70
156.0556 98024.1 49
157.0522 162916.6 81
159.0552 26466.6 13
162.0338 239659.4 120
163.0417 232531.7188 116
163.0541 99076.8 49
164.0494 816093.4 408
165.0448 190463.3 95
165.0573 83788.6 41
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//
