ACCESSION: MSBNK-Eawag-EQ358858
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9000000000-2fbed5a3e77fb33d74f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.05
52.0192 C3H2N- 1 52.0193 -0.63
64.0067 C3N2- 1 64.0067 0.37
64.0192 C4H2N- 1 64.0193 -0.98
65.0145 C3HN2- 1 65.0145 0.44
65.9985 C3NO- 1 65.9985 -0.56
67.0301 C3H3N2- 1 67.0302 -0.47
68.9958 CF3- 1 68.9958 0.61
74.0038 C5N- 1 74.0036 1.99
79.0302 C4H3N2- 1 79.0302 0.23
81.0458 C4H5N2- 1 81.0458 -0.27
86.0036 C6N- 1 86.0036 -0.5
90.0349 C6H4N- 2 90.0349 -0.81
92.0254 C4H2N3- 1 92.0254 -0.22
92.9956 C3F3- 1 92.9958 -1.59
98.0036 C7N- 1 98.0036 -0.54
105.0456 CH4FN5- 2 105.0456 -0.02
110.0036 C8N- 1 110.0036 0.07
112.0066 C7N2- 1 112.0067 -0.77
115.0302 C7H3N2- 2 115.0302 0.16
118.0098 C7HFN- 2 118.0099 -0.26
136.0066 C9N2- 1 136.0067 -1
138.016 C7H2F2N- 2 138.0161 -0.43
140.0254 C8H2N3- 2 140.0254 -0.08
141.0458 C9H5N2- 2 141.0458 -0.44
143.0051 C8FN2- 1 143.0051 0.21
152.038 C10H4N2- 2 152.038 -0.18
153.0459 C10H5N2- 2 153.0458 0.45
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
50.0036 7301.4 247
52.0192 853.8 28
64.0067 2606.6 88
64.0192 1459.7 49
65.0145 11968.4 404
65.9985 1905.1 64
67.0301 1655.5 56
68.9958 2857.5 96
74.0038 4226.5 142
79.0302 1994.9 67
81.0458 29530 999
86.0036 463 15
90.0349 344.1 11
92.0254 2458 83
92.9956 454 15
98.0036 6838.8 231
105.0456 553 18
110.0036 823.5 27
112.0066 1413 47
115.0302 435.7 14
118.0098 501 16
136.0066 1449.2 49
138.016 366.6 12
140.0254 564.4 19
141.0458 397.9 13
143.0051 463.3 15
152.038 391.5 13
153.0459 501.5 16
//
