ACCESSION: MSBNK-Eawag-EQ358855
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$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: splash10-006x-1980000000-fe1aac1a4cf8b0cf243f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.65
52.0193 C3H2N- 1 52.0193 0.14
65.0146 C3HN2- 1 65.0145 0.59
65.9986 C3NO- 1 65.9985 0.5
67.0302 C3H3N2- 1 67.0302 0.87
68.9958 CF3- 1 68.9958 1.04
74.0039 C5N- 1 74.0036 4.02
79.0302 C4H3N2- 1 79.0302 0.48
81.0458 C4H5N2- 1 81.0458 -0.27
88.0193 C6H2N- 2 88.0193 0.54
92.0256 C4H2N3- 1 92.0254 1.51
98.0036 C7N- 1 98.0036 -0.43
105.0459 C6H5N2- 2 105.0458 0.75
112.0067 C7N2- 1 112.0067 -0.33
116.0506 C8H6N- 2 116.0506 0.15
118.0101 C7HFN- 2 118.0099 1.77
129.0589 C9H7N- 2 129.0584 3.81
130.054 C8H6N2- 3 130.0536 2.64
130.0662 C9H8N- 2 130.0662 -0.33
131.0614 C8H7N2- 2 131.0615 -0.4
138.0162 C7H2F2N- 2 138.0161 0.59
139.0302 C9H3N2- 2 139.0302 0.2
140.0256 C8H2N3- 2 140.0254 1.07
141.0459 C9H5N2- 2 141.0458 0.34
144.0568 C8H6N3- 2 144.0567 0.62
151.0303 C10H3N2- 2 151.0302 0.65
153.0459 C10H5N2- 2 153.0458 0.45
155.0489 C9H5N3- 2 155.0489 0.03
155.0615 C10H7N2- 2 155.0615 0.31
156.0257 C10H3FN- 4 156.0255 1.15
157.0405 C4H4FN5O- 2 157.0405 -0.17
157.077 C5H8FN5- 2 157.0769 0.56
158.0222 C7H3F3N- 2 158.0223 -0.68
160.0379 C7H5F3N- 2 160.038 -0.23
169.052 C9H5N4- 2 169.052 0.12
171.0365 C10H4FN2- 3 171.0364 0.59
171.0676 C9H7N4- 2 171.0676 0.06
173.0519 C5H5F2N5- 2 173.0519 0.46
175.0488 C7H6F3N2- 1 175.0489 -0.44
176.0316 C5H3F3N4- 2 176.0315 0.23
177.0266 C4H2F3N5- 2 177.0268 -0.84
178.041 C11H4N3- 2 178.0411 -0.51
179.0491 C11H5N3- 3 179.0489 1.2
180.0568 C11H6N3- 3 180.0567 0.27
183.0174 C8H2F3N2- 1 183.0176 -1.02
183.0363 C11H4FN2- 2 183.0364 -0.44
185.0159 C10H2FN2O- 2 185.0157 1.38
185.0331 C8H4F3N2- 1 185.0332 -0.85
186.0165 C6N7O- 4 186.017 -2.75
187.0488 C8H6F3N2- 1 187.0489 -0.41
191.0062 C9HF2N2O- 2 191.0062 -0.33
191.0427 C10H5F2N2- 2 191.0426 0.43
193.0582 C5H6F3N5- 2 193.0581 0.47
193.077 C8H8FN5- 2 193.0769 0.46
196.0382 C10H5F3N- 4 196.038 1.24
198.0403 C9H5F3N2- 1 198.041 -3.84
198.0471 C16H6- 3 198.0475 -2.01
199.0315 C11H4FN2O- 2 199.0313 0.83
199.0488 C9H6F3N2- 1 199.0489 -0.23
200.0203 C8H3F3N2O- 1 200.0203 0.22
200.0444 C13H6F2- 3 200.0443 0.32
200.0631 C16H8- 4 200.0631 -0.49
203.0433 C8H6F3N2O- 3 203.0438 -2.32
206.0359 C12H4N3O- 3 206.036 -0.41
211.0128 C9H2F3N2O- 1 211.0125 1.56
211.0488 C10H6F3N2- 1 211.0489 -0.5
212.033 C10H5F3NO- 2 212.0329 0.75
212.0578 C10H6N5O- 1 212.0578 0.27
213.0647 C10H8F3N2- 2 213.0645 0.72
218.0536 C11H6F2N3- 4 218.0535 0.24
219.0377 C11H5F2N2O- 2 219.0375 0.85
220.0692 C11H8F2N3- 3 220.0692 0.01
222.0409 C11H5F3N2- 1 222.041 -0.41
223.0365 C15H5F2- 3 223.0365 -0.09
223.0489 C11H6F3N2- 2 223.0489 0.02
224.0202 C10H3F3N2O- 2 224.0203 -0.29
224.0445 C15H6F2- 4 224.0443 1.05
225.0283 C10H4F3N2O- 1 225.0281 0.84
225.0511 C10H6F3N3- 2 225.0519 -3.73
226.0433 C17H6O- 2 226.0424 3.75
234.1037 C15H12N3- 4 234.1037 0.04
236.0441 C11H5F3N3- 3 236.0441 0.06
237.0484 C11H7F2N2O2- 2 237.0481 1.11
238.0594 C11H7F3N3- 2 238.0598 -1.49
239.0439 C11H6F3N2O- 1 239.0438 0.41
240.0754 C11H9F3N3- 3 240.0754 0.14
241.0591 C11H8F3N2O- 3 241.0594 -1.17
244.0879 C11H9FN6- 3 244.0878 0.32
246.0488 C17H7FO- 3 246.0486 0.68
251.0308 C11H4F3N3O- 5 251.0312 -1.53
259.0991 C16H11N4- 5 259.0989 0.62
266.0547 C12H7F3N3O- 4 266.0547 0.07
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
50.0035 681.9 6
52.0193 3014.7 27
65.0146 4011.1 35
65.9986 923.4 8
67.0302 3444.3 30
68.9958 4847.3 43
74.0039 416.1 3
79.0302 4246.8 38
81.0458 38379.3 343
88.0193 390.5 3
92.0256 2634 23
98.0036 1688 15
105.0459 837.8 7
112.0067 466.3 4
116.0506 7249.2 64
118.0101 2607.1 23
129.0589 444 3
130.054 1226.9 10
130.0662 14600.9 130
131.0614 14380.2 128
138.0162 1652.1 14
139.0302 780.3 6
140.0256 689.8 6
141.0459 2615.4 23
144.0568 5089.9 45
151.0303 3133.6 28
153.0459 8227.4 73
155.0489 11518.8 103
155.0615 1948.8 17
156.0257 733.7 6
157.0405 1743 15
157.077 9047.2 81
158.0222 3479.6 31
160.0379 8315.8 74
169.052 439 3
171.0365 6015.9 53
171.0676 81043.3 726
173.0519 9469.8 84
175.0488 1946.9 17
176.0316 1824.6 16
177.0266 491.9 4
178.041 9292.4 83
179.0491 929.2 8
180.0568 7473.4 66
183.0174 419.4 3
183.0363 2172.1 19
185.0159 470.3 4
185.0331 8341.4 74
186.0165 1405.3 12
187.0488 7256.6 65
191.0062 659.4 5
191.0427 2999.4 26
193.0582 27105.8 242
193.077 7625.9 68
196.0382 4282.1 38
198.0403 11866.5 106
198.0471 2147.9 19
199.0315 8204.3 73
199.0488 1943.9 17
200.0203 694.1 6
200.0444 506.1 4
200.0631 4995 44
203.0433 5368.9 48
206.0359 2824.5 25
211.0128 5285.1 47
211.0488 9325.5 83
212.033 2548.3 22
212.0578 521.5 4
213.0647 48014.3 430
218.0536 8048.3 72
219.0377 7641.4 68
220.0692 3547.1 31
222.0409 742.9 6
223.0365 6304.3 56
223.0489 6465 57
224.0202 5963.1 53
224.0445 1487.5 13
225.0283 578.3 5
225.0511 436.2 3
226.0433 2891.1 25
234.1037 460.9 4
236.0441 2750.9 24
237.0484 744.2 6
238.0594 713.8 6
239.0439 12764.3 114
240.0754 111487.8 999
241.0591 3270.1 29
244.0879 2093.8 18
246.0488 3136.8 28
251.0308 3867.9 34
259.0991 802.8 7
266.0547 18402.6 164
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