ACCESSION: MSBNK-Eawag-EQ358857
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 120; 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 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$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$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: splash10-001i-9300000000-3dde52b181ab459e7373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.05
52.0193 C3H2N- 1 52.0193 -0.24
64.0067 C3N2- 1 64.0067 -0.42
64.0193 C4H2N- 1 64.0193 -0.04
65.0145 C3HN2- 1 65.0145 0.44
65.9985 C3NO- 1 65.9985 0.04
67.0302 C3H3N2- 1 67.0302 0.12
68.9958 CF3- 1 68.9958 1.04
74.0037 C5N- 1 74.0036 1.59
79.0303 C4H3N2- 1 79.0302 1.24
81.0458 C4H5N2- 1 81.0458 0.1
88.0193 C6H2N- 2 88.0193 0.42
92.0254 C4H2N3- 1 92.0254 -0.22
92.9956 C3F3- 1 92.9958 -1.7
98.0035 C7N- 1 98.0036 -1.05
100.019 C2HFN4- 2 100.0191 -1.03
103.0301 C6H3N2- 2 103.0302 -0.5
105.0457 C6H5N2- 2 105.0458 -0.68
112.0068 C7N2- 1 112.0067 0.92
115.0301 C7H3N2- 2 115.0302 -0.36
116.0505 C8H6N- 2 116.0506 -0.54
118.0099 C7HFN- 2 118.0099 0.25
129.0585 C9H7N- 2 129.0584 0.71
130.017 C2HFN5O- 2 130.0171 -0.24
130.0407 C2H3FN6- 2 130.0409 -1.31
130.0662 C9H8N- 2 130.0662 0.06
131.0617 C8H7N2- 2 131.0615 1.66
136.0066 C9N2- 1 136.0067 -0.78
136.0193 C10H2N- 3 136.0193 -0.02
139.0301 C9H3N2- 2 139.0302 -0.66
141.0462 C9H5N2- 3 141.0458 2.47
152.038 C10H4N2- 2 152.038 0.28
153.0459 C10H5N2- 2 153.0458 0.45
155.0489 C9H5N3- 2 155.0489 -0.04
158.0222 C7H3F3N- 2 158.0223 -0.68
163.0301 C6H2FN5- 2 163.03 0.54
169.0522 C9H5N4- 3 169.052 1.36
171.0363 C10H4FN2- 2 171.0364 -0.47
171.0676 C9H7N4- 2 171.0676 -0.29
178.0409 C6H3FN6- 2 178.0409 0.11
183.0171 C8H2F3N2- 1 183.0176 -2.77
185.0332 C8H4F3N2- 1 185.0332 -0.3
186.0171 C6N7O- 2 186.017 0.42
198.0412 C9H5F3N2- 2 198.041 0.9
211.013 C9H2F3N2O- 1 211.0125 2.41
211.0489 C10H6F3N2- 2 211.0489 0.35
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
50.0036 7397.7 147
52.0193 1824 36
64.0067 758.2 15
64.0193 594.5 11
65.0145 10368.5 206
65.9985 1576.2 31
67.0302 3979.4 79
68.9958 4074.8 81
74.0037 3081.1 61
79.0303 3473.7 69
81.0458 50244.4 999
88.0193 661.2 13
92.0254 5261.5 104
92.9956 573.2 11
98.0035 5617.1 111
100.019 359.6 7
103.0301 2825.6 56
105.0457 1844.5 36
112.0068 1994.5 39
115.0301 806.6 16
116.0505 1599.2 31
118.0099 1869.1 37
129.0585 516.2 10
130.017 355.3 7
130.0407 616.7 12
130.0662 710.3 14
131.0617 1569.5 31
136.0066 2390.1 47
136.0193 600.9 11
139.0301 573.8 11
141.0462 1408.4 28
152.038 576.1 11
153.0459 3702.1 73
155.0489 3938.9 78
158.0222 477.7 9
163.0301 585.3 11
169.0522 529.2 10
171.0363 625.8 12
171.0676 2302.7 45
178.0409 561.1 11
183.0171 444.6 8
185.0332 1625.8 32
186.0171 546.2 10
198.0412 447.9 8
211.013 372.6 7
211.0489 552.9 10
//
