ACCESSION: MSBNK-Eawag-EQ358852
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 8.5 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$SPLASH: splash10-004i-0000090000-2a5b68b4c129b14bb357
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0457 C4H5N2- 1 81.0458 -1.13
  240.0754 C11H9F3N3- 3 240.0754 -0.11
  241.0595 C11H8F3N2O- 1 241.0594 0.33
  259.0987 C11H10FN7- 3 259.0987 -0.27
  261.1144 C11H12FN7- 4 261.1144 0.23
  266.0545 C12H7F3N3O- 5 266.0547 -0.49
  287.0935 C12H10FN7O- 4 287.0936 -0.5
  328.1067 C18H13F3N3- 4 328.1067 -0.02
  446.124 C24H15F3N5O- 2 446.1234 1.21
  485.1705 C27H20F3N6- 1 485.1707 -0.36
  508.1707 C28H20F2N7O- 1 508.1703 0.75
  528.1767 C28H21F3N7O- 1 528.1765 0.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0457 3086.8 1
  240.0754 101387.8 53
  241.0595 2554.6 1
  259.0987 2871.3 1
  261.1144 11651.3 6
  266.0545 52597.2 27
  287.0935 8096.2 4
  328.1067 3981.2 2
  446.124 3195.7 1
  485.1705 9083.9 4
  508.1707 8276.9 4
  528.1767 1887418.8 999
//