ACCESSION: MSBNK-Eawag-EQ358859
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gc1-9000000000-8d60ba6c0beff21b5ceb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.25
  52.0192 C3H2N- 1 52.0193 -0.82
  64.0067 C3N2- 1 64.0067 -0.42
  64.0194 C4H2N- 1 64.0193 1.52
  65.0146 C3HN2- 1 65.0145 0.59
  65.9985 C3NO- 1 65.9985 -0.41
  68.9958 CF3- 1 68.9958 0.17
  74.0037 C5N- 1 74.0036 1.45
  79.0301 C4H3N2- 1 79.0302 -0.53
  81.0458 C4H5N2- 1 81.0458 -0.52
  86.0036 C6N- 1 86.0036 -0.5
  92.0255 C4H2N3- 1 92.0254 0.75
  98.0036 C7N- 1 98.0036 -0.33
  110.0037 C8N- 1 110.0036 0.98
  112.0066 C7N2- 1 112.0067 -1.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0036 9023.8 843
  52.0192 1449.8 135
  64.0067 2274.1 212
  64.0194 793 74
  65.0146 10693.5 999
  65.9985 856.7 80
  68.9958 794 74
  74.0037 4416.6 412
  79.0301 554.3 51
  81.0458 9312.4 869
  86.0036 596.2 55
  92.0255 710 66
  98.0036 6127 572
  110.0037 568 53
  112.0066 407.8 38
//