ACCESSION: MSBNK-Eawag-EQ358807
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0a4l-3890000000-c8db809bdbc2f49eb4db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.72
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 -0.21
53.0134 C2HN2+ 1 53.0134 -0.46
53.0386 C4H5+ 1 53.0386 0.06
54.0339 C3H4N+ 1 54.0338 0.45
54.0463 C4H6+ 1 54.0464 -1.7
55.0178 C3H3O+ 1 55.0178 -0.02
55.0416 C3H5N+ 1 55.0417 -0.01
56.0495 C3H6N+ 1 56.0495 -0.46
57.0134 C3H2F+ 1 57.0135 -1.31
62.0151 C5H2+ 2 62.0151 -0.35
63.0229 C5H3+ 2 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 2 64.0308 -0.34
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 2 65.0386 -0.41
66.0464 C5H6+ 2 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -1.05
68.0494 C4H6N+ 1 68.0495 -0.52
68.9945 CF3+ 1 68.9947 -2.19
74.015 C6H2+ 2 74.0151 -0.97
75.004 C3HF2+ 1 75.0041 -1.37
75.0229 C6H3+ 2 75.0229 -1.02
76.018 FHN4+ 2 76.018 0.85
76.0307 C6H4+ 2 76.0308 -1.2
77.0385 CH4FN3+ 2 77.0384 1.47
78.0338 C5H4N+ 2 78.0338 -0.58
78.0464 C6H6+ 2 78.0464 -0.53
79.0416 C5H5N+ 2 79.0417 -0.89
79.0542 C6H7+ 2 79.0542 -0.84
80.0367 C4H4N2+ 1 80.0369 -2.62
80.0494 FH5N4+ 2 80.0493 0.93
81.0134 C5H2F+ 2 81.0135 -0.8
81.0335 C5H5O+ 2 81.0335 -0.51
81.0447 C4H5N2+ 1 81.0447 -0.67
82.0525 C4H6N2+ 1 82.0525 -0.85
83.0291 C5H4F+ 2 83.0292 -0.78
83.0603 C4H7N2+ 1 83.0604 -0.9
88.0181 C6H2N+ 2 88.0182 -0.4
89.0385 C7H5+ 2 89.0386 -0.52
90.0338 C6H4N+ 2 90.0338 -0.06
90.0464 C7H6+ 2 90.0464 -0.02
91.0416 C6H5N+ 2 91.0417 -0.45
91.0542 C7H7+ 2 91.0542 0.04
92.0368 C5H4N2+ 2 92.0369 -0.65
92.0495 C6H6N+ 2 92.0495 -0.17
93.0574 C6H7N+ 2 93.0573 1.5
95.0491 C6H7O+ 2 95.0491 -0.22
96.0443 C5H6NO+ 2 96.0444 -0.42
97.0397 C4H5N2O+ 1 97.0396 0.52
98.0151 C8H2+ 2 98.0151 -0.32
99.0041 C5HF2+ 2 99.0041 -0.23
100.0181 C7H2N+ 2 100.0182 -0.55
101.0196 C5H3F2+ 2 101.0197 -0.82
101.0386 C8H5+ 2 101.0386 -0.07
102.0338 C7H4N+ 2 102.0338 -0.25
102.0464 C8H6+ 2 102.0464 -0.21
103.029 C6H3N2+ 2 103.0291 -0.72
103.0416 C7H5N+ 2 103.0417 -0.2
103.0542 C8H7+ 2 103.0542 -0.36
104.0494 C7H6N+ 2 104.0495 -0.53
105.0447 C6H5N2+ 2 105.0447 -0.14
106.0528 C6H6N2+ 2 106.0525 2.27
106.0651 C7H8N+ 2 106.0651 -0.15
107.0291 C7H4F+ 2 107.0292 -0.89
107.0729 C7H9N+ 2 107.073 -0.38
108.0245 C6H3FN+ 2 108.0244 0.98
108.0443 C6H6NO+ 2 108.0444 -0.65
109.0323 C6H4FN+ 2 109.0322 0.47
110.0599 CH7FN4O+ 2 110.0598 0.72
111.0314 C5H5NO2+ 2 111.0315 -0.9
113.0197 C6H3F2+ 2 113.0197 -0.56
113.0387 C9H5+ 2 113.0386 1.53
114.0338 C8H4N+ 2 114.0338 -0.22
115.0416 C8H5N+ 2 115.0417 -0.35
115.0542 C9H7+ 2 115.0542 0.03
116.0369 C7H4N2+ 2 116.0369 -0.25
116.0494 C8H6N+ 2 116.0495 -0.31
117.0447 C7H5N2+ 2 117.0447 -0.55
117.0572 C8H7N+ 2 117.0573 -0.6
118.0525 C7H6N2+ 2 118.0525 -0.59
118.065 C8H8N+ 2 118.0651 -0.64
119.0488 C3H6FN3O+ 2 119.0489 -1.1
119.0603 C7H7N2+ 2 119.0604 -0.37
120.037 C8H5F+ 2 120.037 0
120.0444 C7H6NO+ 2 120.0444 -0.17
121.0323 C7H4FN+ 2 121.0322 0.59
121.0396 C6H5N2O+ 2 121.0396 -0.65
121.0447 C3H5F2N3+ 2 121.0446 0.62
122.04 C7H5FN+ 2 122.0401 -0.36
123.0352 CH3F2N5+ 2 123.0351 0.38
124.0182 C9H2N+ 2 124.0182 0.6
125.0197 C7H3F2+ 2 125.0197 -0.02
125.0389 C10H5+ 2 125.0386 2.27
126.0276 C7H4F2+ 2 126.0276 0.1
126.0342 C9H4N+ 3 126.0338 3.29
127.0353 C7H5F2+ 2 127.0354 -0.34
127.0416 C9H5N+ 2 127.0417 -0.4
127.0539 C5H6FN3+ 3 127.054 -0.76
128.0494 C9H6N+ 2 128.0495 -0.59
129.0447 C8H5N2+ 2 129.0447 -0.5
129.0571 C4H6FN4+ 2 129.0571 -0.01
130.04 C7H4N3+ 2 130.04 0.05
130.0525 C8H6N2+ 2 130.0525 -0.61
130.0651 C9H8N+ 2 130.0651 -0.27
131.0603 C3H6FN5+ 2 131.0602 1.18
132.0182 C6H3F3+ 2 132.0181 0.41
132.0444 C8H6NO+ 2 132.0444 0.07
132.0681 C8H8N2+ 2 132.0682 -0.53
133.026 C6H4F3+ 2 133.026 0.07
133.0522 C8H7NO+ 2 133.0522 -0.34
134.0399 C3H4F2N4+ 2 134.0399 0.64
134.0475 C7H6N2O+ 2 134.0475 -0.03
134.06 C8H8NO+ 2 134.06 -0.52
135.0552 C7H7N2O+ 2 135.0553 -0.66
139.0228 C2H2F3N4+ 2 139.0226 1.53
139.0353 C8H5F2+ 2 139.0354 -0.81
139.0541 C11H7+ 3 139.0542 -0.55
140.0306 C7H4F2N+ 2 140.0306 -0.16
140.0493 C5H5FN4+ 3 140.0493 0.46
141.0258 C6H3F2N2+ 2 141.0259 -0.22
141.0451 C9H5N2+ 3 141.0447 2.38
141.0572 C10H7N+ 3 141.0573 -0.57
142.0525 C9H6N2+ 2 142.0525 -0.07
143.0103 C7H2F3+ 1 143.0103 -0.15
143.0478 C8H5N3+ 2 143.0478 -0.13
143.0603 C9H7N2+ 2 143.0604 -0.38
144.0445 C9H6NO+ 2 144.0444 0.83
144.0557 C8H6N3+ 2 144.0556 0.32
144.0681 C9H8N2+ 2 144.0682 -0.69
145.0259 C7H4F3+ 2 145.026 -0.42
145.0639 C8H7N3+ 4 145.0634 2.97
146.0345 C2H3FN6O+ 3 146.0347 -1.43
146.0402 C9H5FN+ 2 146.0401 0.66
146.06 C9H8NO+ 2 146.06 -0.48
147.0552 C8H7N2O+ 2 147.0553 -0.4
148.0305 C7H3FN3+ 3 148.0306 -0.28
148.0556 C4H6F2N4+ 2 148.0555 0.51
149.0713 C8H9N2O+ 2 149.0709 2.62
150.0465 C12H6+ 3 150.0464 0.72
151.0353 C9H5F2+ 2 151.0354 -0.22
152.0306 C8H4F2N+ 2 152.0306 -0.47
152.0498 C11H6N+ 4 152.0495 2.07
152.062 C12H8+ 3 152.0621 -0.27
153.0386 C8H5F2N+ 2 153.0385 0.67
153.0447 C10H5N2+ 2 153.0447 0.04
154.04 C9H4N3+ 2 154.04 0.43
154.0525 C10H6N2+ 2 154.0525 -0.06
154.0651 C11H8N+ 3 154.0651 0.09
155.0603 C10H7N2+ 2 155.0604 -0.35
156.0556 C9H6N3+ 2 156.0556 -0.47
156.0681 C5H7FN5+ 2 156.068 0.58
157.0261 C8H4F3+ 2 157.026 0.63
157.0522 C10H7NO+ 3 157.0522 -0.35
157.0636 C9H7N3+ 3 157.0634 1.09
157.0761 C10H9N2+ 2 157.076 0.42
158.04 C10H5FN+ 3 158.0401 -0.34
158.0713 C9H8N3+ 2 158.0713 0.17
159.0289 C7H4F3N+ 2 159.029 -0.66
159.0551 C4H6FN5O+ 2 159.0551 0.13
160.0368 C7H5F3N+ 2 160.0369 -0.38
161.0207 C5HN6O+ 2 161.0206 0.71
162.0422 C3H5FN5O2+ 2 162.0422 0.19
163.0543 C13H7+ 4 163.0542 0.33
164.0494 C12H6N+ 3 164.0495 -0.4
165.0448 C11H5N2+ 2 165.0447 0.52
165.057 C7H6FN4+ 3 165.0571 -0.49
165.07 C13H9+ 4 165.0699 0.44
166.0463 C9H6F2N+ 2 166.0463 -0.07
166.0526 C11H6N2+ 2 166.0525 0.54
166.0651 C12H8N+ 3 166.0651 -0.4
167.0477 C5H4FN6+ 2 167.0476 0.31
167.0539 C4H6F3N4+ 2 167.0539 -0.28
167.0604 C11H7N2+ 2 167.0604 -0.09
167.0729 C12H9N+ 3 167.073 -0.48
168.0559 C10H6N3+ 3 168.0556 1.7
168.0682 C11H8N2+ 2 168.0682 -0.06
169.026 C9H4F3+ 3 169.026 0.41
169.0521 C11H7NO+ 3 169.0522 -0.45
170.0711 C5H7FN6+ 2 170.0711 0.04
171.0553 C10H7N2O+ 2 171.0553 0
171.079 C5H8FN6+ 2 171.0789 0.42
172.0369 C8H5F3N+ 3 172.0369 0.29
173.0323 C7H4F3N2+ 1 173.0321 1.22
173.051 C10H6FN2+ 2 173.051 0.33
174.0591 C10H7FN2+ 4 174.0588 1.85
174.066 C4H7FN6O+ 2 174.066 0.3
176.0308 C10H4F2N+ 3 176.0306 0.67
178.0462 C10H6F2N+ 2 178.0463 -0.35
178.0533 C12H6N2+ 3 178.0525 4.27
179.0603 C12H7N2+ 2 179.0604 -0.42
179.0727 C8H8FN4+ 3 179.0728 -0.51
180.0488 C4H5F3N5+ 2 180.0492 -1.81
180.0556 C11H6N3+ 2 180.0556 -0.24
180.068 C7H7FN5+ 2 180.068 0.22
180.0807 C13H10N+ 4 180.0808 -0.14
181.0637 C11H7N3+ 3 181.0634 1.22
181.0759 C7H8FN5+ 2 181.0758 0.53
182.0712 C11H8N3+ 2 182.0713 -0.29
183.0555 C11H7N2O+ 2 183.0553 1.04
183.0671 C2H7F2N7O+ 5 183.0675 -2.22
183.0794 C11H9N3+ 4 183.0791 1.81
186.016 C6N7O+ 2 186.0159 0.52
186.0428 C10H6N2O2+ 3 186.0424 2.48
186.0526 C9H7F3N+ 3 186.0525 0.27
187.0478 C8H6F3N2+ 1 187.0478 0.06
188.0496 C14H6N+ 5 188.0495 0.45
189.0451 C13H5N2+ 4 189.0447 1.77
190.0525 C13H6N2+ 2 190.0525 -0.16
190.0649 C9H7FN4+ 4 190.0649 0.02
191.0602 C8H6FN5+ 2 191.0602 0.13
191.0728 C9H8FN4+ 4 191.0728 0.2
193.057 C5H6F3N5+ 2 193.057 0.25
193.0637 C12H7N3+ 4 193.0634 1.46
193.0761 C13H9N2+ 3 193.076 0.29
194.0646 C5H7F3N5+ 2 194.0648 -1.11
194.0714 C12H8N3+ 3 194.0713 0.86
195.0554 C12H7N2O+ 2 195.0553 0.62
195.0726 C5H8F3N5+ 2 195.0726 -0.37
195.0803 C9H10FN3O+ 3 195.0802 0.2
196.0369 C10H5F3N+ 3 196.0369 0.46
197.0448 C10H6F3N+ 4 197.0447 0.63
197.0705 C7H8FN5O+ 3 197.0707 -0.96
199.0478 C9H6F3N2+ 1 199.0478 0.15
200.0557 C9H7F3N2+ 1 200.0556 0.33
201.0523 C10H8F3O+ 2 201.0522 0.52
202.053 C14H6N2+ 4 202.0525 2.28
203.0604 C6H7F2N5O+ 3 203.0613 -4.57
204.0559 C13H6N3+ 4 204.0556 1.21
204.0679 C9H7FN5+ 2 204.068 -0.29
205.0639 C13H7N3+ 5 205.0634 2.05
205.0761 C14H9N2+ 3 205.076 0.27
206.0713 C13H8N3+ 3 206.0713 -0.02
206.0837 C9H9FN5+ 2 206.0836 0.15
207.0669 C7H6FN7+ 5 207.0663 2.93
207.0791 C13H9N3+ 3 207.0791 0.15
208.0636 C13H8N2O+ 2 208.0631 2.57
208.087 C13H10N3+ 3 208.0869 0.32
209.0709 C13H9N2O+ 2 209.0709 -0.19
213.0636 C10H8F3N2+ 2 213.0634 0.85
214.072 C10H9F3N2+ 2 214.0712 3.44
215.0603 C15H7N2+ 3 215.0604 -0.35
216.0559 C14H6N3+ 5 216.0556 1.51
216.0682 C15H8N2+ 3 216.0682 0.14
217.0635 C14H7N3+ 4 217.0634 0.28
217.0759 C10H8FN5+ 3 217.0758 0.39
218.0713 C14H8N3+ 4 218.0713 0.35
218.0835 C10H9FN5+ 2 218.0836 -0.55
219.0669 C13H7N4+ 5 219.0665 1.63
219.0791 C14H9N3+ 3 219.0791 0.05
219.0913 C10H10FN5+ 2 219.0915 -0.94
220.0868 C9H9FN6+ 3 220.0867 0.35
221.0819 C8H8FN7+ 2 221.082 -0.15
223.0478 C11H6F3N2+ 2 223.0478 0.14
225.0523 C12H8F3O+ 2 225.0522 0.46
229.0507 C9H4FN7+ 3 229.0507 0.34
230.0712 C10H7FN6+ 3 230.0711 0.37
231.0668 C14H7N4+ 5 231.0665 1.07
231.0789 C10H8FN6+ 3 231.0789 0
232.0868 C15H10N3+ 3 232.0869 -0.4
233.0821 C9H8FN7+ 3 233.082 0.37
233.0947 C15H11N3+ 3 233.0947 -0.17
234.0664 C14H8N3O+ 2 234.0662 0.95
234.0901 C14H10N4+ 4 234.09 0.44
234.1026 C15H12N3+ 4 234.1026 0.2
241.0631 C11H6FN6+ 2 241.0632 -0.49
242.0709 C11H7FN6+ 2 242.0711 -0.8
243.0665 C15H7N4+ 3 243.0665 -0.3
243.0792 C16H9N3+ 4 243.0791 0.42
244.0744 C15H8N4+ 4 244.0743 0.26
245.0822 C15H9N4+ 4 245.0822 0.11
246.09 C10H9FN7+ 4 246.0898 0.74
247.0976 C10H10FN7+ 3 247.0976 -0.01
256.0742 C11H7FN7+ 3 256.0741 0.2
257.0821 C16H9N4+ 4 257.0822 -0.24
258.09 C16H10N4+ 4 258.09 -0.15
259.0978 C11H10FN7+ 4 259.0976 0.8
260.1057 C16H12N4+ 4 260.1056 0.01
276.0634 C15H9F3NO+ 2 276.0631 1.07
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
50.0151 199288.4 28
51.0229 227094.2 33
52.0182 61185.2 8
52.0308 29379.3 4
53.0022 32453 4
53.0134 44850.3 6
53.0386 342320.6 49
54.0339 95899.4 13
54.0463 8746.9 1
55.0178 17569.5 2
55.0416 12937.5 1
56.0495 164661.8 23
57.0134 16573.5 2
62.0151 80054.4 11
63.0229 426447.6 61
64.0181 31896.7 4
64.0307 46807.1 6
65.026 56858.3 8
65.0386 598844.3 87
66.0464 53814 7
67.0416 36154.3 5
68.0494 9987.4 1
68.9945 12473 1
74.015 39127.5 5
75.004 18143.3 2
75.0229 286932 41
76.018 87230.2 12
76.0307 72947.6 10
77.0385 474024.2 68
78.0338 733013.1 106
78.0464 58097.1 8
79.0416 309619.1 44
79.0542 271408 39
80.0367 8305.3 1
80.0494 116498.3 16
81.0134 14399.6 2
81.0335 65057.6 9
81.0447 94118 13
82.0525 17967.7 2
83.0291 44770.7 6
83.0603 74363.4 10
88.0181 82099.2 11
88.0306 105513.2109 15
89.0385 1362123.4 197
90.0338 223315.9 32
90.0464 175621.7 25
91.0416 260324.8 37
91.0542 512154.9 74
92.0368 32150.6 4
92.0495 340750.5 49
93.0574 16248.9 2
95.0491 1138880.2 165
96.0443 1086894.6 157
97.0397 10623.6 1
98.0151 8063.3 1
99.0041 9645 1
100.0181 13690.4 1
101.0196 17600.4 2
101.0386 40744 5
102.0338 369792.5 53
102.0464 276587.1 40
103.029 49236.4 7
103.0416 278539.2 40
103.0542 185888.9 27
104.0494 3027881 440
105.0447 1008668.8 146
106.0528 54287.2 7
106.0651 284042.2 41
107.0291 74849.5 10
107.0729 13233.3 1
108.0245 7569.2 1
108.0443 7655.5 1
109.0323 8065.7 1
110.0599 59675.4 8
111.0314 79470.6 11
113.0197 15364.7 2
113.0387 31987.3 4
114.0338 380018.2 55
115.0416 650703.4 94
115.0542 79281.5 11
116.0369 284450 41
116.0494 590757.4 85
117.0447 86529.4 12
117.0572 406006.5 59
118.0525 164387.5 23
118.065 192512.3 27
119.0488 31493.2 4
119.0603 71881.5 10
120.037 45727.9 6
120.0444 248013.7 36
121.0323 7182 1
121.0396 116123.6 16
121.0447 35363.4 5
122.04 13728.4 1
123.0352 29626.5 4
124.0182 34471.1 5
125.0197 142289.1 20
125.0389 7526.3 1
126.0276 134710.8 19
126.0342 10329.4 1
127.0353 76778.9 11
127.0416 44117.5 6
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//
