ACCESSION: MSBNK-BAFG-CSL2311091002
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-001o-4900000000-6f18364b55593ee0998e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  41.017 0.2 133
  41.0276 0.1 66
  42.0021 1 666
  50.0068 0.1 66
  52.0249 0.1 66
  65.0171 0.2 133
  74.0053 0.1 66
  78.0357 0.3 199
  79.0326 0.1 66
  81.0463 1.5 999
  98.0014 0.2 133
  103.0301 0.3 199
  116.0533 0.2 133
  118.01 0.4 266
  130.0721 0.3 199
  131.0595 0.3 199
  136.0027 0.5 333
  138.0178 0.1 66
  141.0482 0.1 66
  144.059 0.3 199
  151.0357 0.1 66
  152.0492 0.1 66
  153.0422 0.1 66
  153.0528 0.2 133
  155.0496 0.7 466
  156.0237 0.3 199
  157.0187 0.2 133
  158.035 0.1 66
  159.0415 0.3 199
  160.036 0.1 66
  164.0295 0.2 133
  169.0564 0.2 133
  171.0399 0.2 133
  171.0693 0.7 466
  173.0495 0.3 199
  176.0299 0.1 66
  177.0319 0.3 199
  178.0397 0.4 266
  179.0351 0.3 199
  183.0324 0.1 66
  184.0312 0.2 133
  186.0139 0.2 133
  191.0425 0.1 66
  193.0568 0.5 333
  198.0428 0.1 66
  211.0478 0.2 133
  223.0295 0.1 66
  224.0147 0.1 66
  236.0323 0.1 66
//