ACCESSION: MSBNK-BAFG-CSL231109997
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₈H₂₂F₃N₇O
CH$EXACT_MASS: 529.1838
CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CH$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: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00lr-9600000000-926e08510c2585e9b1ec
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.0298 0.1 99
  41.0403 0.1 99
  42.0019 0.6 599
  50.0084 0.2 199
  52.0246 0.1 99
  65.0172 0.4 399
  74.0061 0.4 399
  78.0368 0.3 299
  79.0326 0.2 199
  81.0459 1 999
  81.0531 0.3 299
  88.01 0.1 99
  92.0233 0.2 199
  98.0036 0.4 399
  103.0296 0.2 199
  105.0462 0.2 199
  105.0539 0.1 99
  112.0047 0.2 199
  125.013 0.1 99
  129.0588 0.1 99
  136.0115 0.2 199
  138.0251 0.2 199
  141.0446 0.1 99
  143.0023 0.1 99
  152.0371 0.1 99
  155.0523 0.3 299
  164.0253 0.3 299
  169.0527 0.3 299
  171.0365 0.1 99
  171.0732 0.2 199
  173.0536 0.2 199
  177.0219 0.1 99
  178.0208 0.1 99
  191.0415 0.1 99
  211.0117 0.1 99
  214.051 0.1 99
//