ACCESSION: MSBNK-Eawag-EQ358853
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-0090010000-4d81b7c6e95b1601807c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.61
  81.0457 C4H5N2- 1 81.0458 -1.5
  116.0507 C8H6N- 2 116.0506 0.92
  130.0662 C9H8N- 2 130.0662 0.06
  131.0614 C8H7N2- 2 131.0615 -0.55
  144.0566 C3H5FN6- 2 144.0565 0.48
  157.0771 C10H9N2- 2 157.0771 -0.33
  160.0377 C5H2N7- 2 160.0377 0.02
  171.0677 C9H7N4- 2 171.0676 0.23
  185.033 C8H4F3N2- 1 185.0332 -1.01
  187.049 C8H6F3N2- 1 187.0489 0.82
  193.0581 C5H6F3N5- 2 193.0581 0.11
  196.0511 C6H5FN6O- 4 196.0514 -1.81
  211.013 C9H2F3N2O- 1 211.0125 2.41
  211.0489 C10H6F3N2- 2 211.0489 0.35
  213.0645 C10H8F3N2- 1 213.0645 -0.03
  218.0537 C16H7F- 4 218.0537 -0.35
  219.0375 C11H5F2N2O- 3 219.0375 -0.38
  220.0692 C11H8F2N3- 3 220.0692 0.15
  223.0488 C11H6F3N2- 1 223.0489 -0.16
  226.0423 C17H6O- 3 226.0424 -0.37
  234.1038 C15H12N3- 4 234.1037 0.38
  236.0438 C11H5F3N3- 2 236.0441 -1.38
  238.0597 C11H7F3N3- 2 238.0598 -0.4
  239.0438 C11H6F3N2O- 2 239.0438 0
  240.0755 C16H10F2- 3 240.0756 -0.31
  241.0594 C11H8F3N2O- 2 241.0594 -0.09
  244.0873 C11H9FN6- 2 244.0878 -1.93
  251.0311 C11H4F3N3O- 5 251.0312 -0.46
  259.0987 C11H10FN7- 3 259.0987 -0.04
  261.1145 C11H12FN7- 4 261.1144 0.34
  266.0547 C12H7F3N3O- 4 266.0547 -0.04
  273.078 C11H8FN7O- 4 273.078 -0.09
  286.1098 C17H12N5- 3 286.1098 0
  287.0936 C12H10FN7O- 4 287.0936 -0.09
  328.1068 C18H13F3N3- 4 328.1067 0.26
  354.1227 C25H16F2- 4 354.1226 0.52
  381.1336 C26H17F2N- 4 381.1335 0.33
  446.1232 C24H15F3N5O- 2 446.1234 -0.58
  485.1703 C27H20F3N6- 1 485.1707 -0.93
  488.1643 C28H19FN7O- 1 488.1641 0.53
  490.1603 C28H18F2N7- 2 490.1597 1.16
  500.182 C27H21F3N7- 1 500.1816 0.72
  508.1707 C28H20F2N7O- 1 508.1703 0.75
  511.1494 C28H18F3N6O- 1 511.15 -1.07
  528.1763 C28H21F3N7O- 1 528.1765 -0.33
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  68.9958 2970.1 3
  81.0457 20158 20
  116.0507 2104.1 2
  130.0662 3789.6 3
  131.0614 2723.3 2
  144.0566 2026.6 2
  157.0771 28190.8 29
  160.0377 1639.6 1
  171.0677 25463.3 26
  185.033 1080.7 1
  187.049 1037.9 1
  193.0581 4737.1 4
  196.0511 1533.8 1
  211.013 4347.4 4
  211.0489 5424.1 5
  213.0645 19019.3 19
  218.0537 4051.2 4
  219.0375 7422.4 7
  220.0692 2365.7 2
  223.0488 7343.3 7
  226.0423 5385.9 5
  234.1038 19547.8 20
  236.0438 1045 1
  238.0597 2278.8 2
  239.0438 45737.4 47
  240.0755 961215.5 999
  241.0594 21145.4 21
  244.0873 3692.6 3
  251.0311 11320.3 11
  259.0987 7774.3 8
  261.1145 64383.8 66
  266.0547 366687.8 381
  273.078 1049.6 1
  286.1098 2243 2
  287.0936 8752.9 9
  328.1068 14696.5 15
  354.1227 2407.2 2
  381.1336 7475.8 7
  446.1232 2791.7 2
  485.1703 11479.1 11
  488.1643 8090.5 8
  490.1603 2932.1 3
  500.182 6396.5 6
  508.1707 5663.3 5
  511.1494 1671.5 1
  528.1763 169416.7 176
//