ACCESSION: MSBNK-Eawag-EQ358802
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 530.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 530.1911
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$SPLASH: splash10-053i-0095050000-60d1fbdd2ffcd3cc7cb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  246.0886 C10H9FN7+ 1 246.0898 -4.71
  259.0965 C11H10FN7+ 1 259.0976 -4.26
  260.1055 C11H11FN7+ 4 260.1054 0.32
  261.1134 C11H12FN7+ 4 261.1133 0.37
  263.1289 C11H14FN7+ 3 263.1289 -0.16
  289.1082 C12H12FN7O+ 4 289.1082 -0.13
  307.1188 C17H16F3NO+ 2 307.1179 3.03
  321.1345 C18H18F3NO+ 2 321.1335 3.18
  510.185 C28H22F2N7O+ 1 510.1848 0.25
  512.1809 C28H21F3N7+ 1 512.1805 0.75
  530.1912 C28H23F3N7O+ 1 530.1911 0.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  246.0886 70154.9 1
  259.0965 242477.4 5
  260.1055 1007776.7 24
  261.1134 1355725.9 32
  263.1289 50897.3 1
  289.1082 41444660 999
  307.1188 25302098 609
  321.1345 969855 23
  510.185 626819.3 15
  512.1809 78429.2 1
  530.1912 25544602 615
//