ACCESSION: MSBNK-BAFG-CSL231109987
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-006x-1960000000-1e5b5ab14635c87dcbfc
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.0029 0.5 131
  81.0476 1.2 315
  116.0526 0.3 78
  130.053 0.2 52
  130.0669 0.4 105
  131.0626 0.3 78
  144.0614 0.4 105
  151.0309 0.6 157
  153.0431 0.5 131
  155.0479 0.9 236
  157.0782 0.3 78
  158.0261 0.3 78
  160.038 0.4 105
  163.0363 0.3 78
  171.0684 2.5 657
  172.0444 0.3 78
  176.027 0.2 52
  178.0422 0.6 157
  179.0315 0.5 131
  180.0565 0.4 105
  184.0006 0.2 52
  185.0372 0.5 131
  187.0475 0.6 157
  193.0567 1.1 289
  193.074 0.2 52
  196.0405 0.4 105
  198.0427 1.1 289
  199.0336 1 262
  211.0116 0.6 157
  211.0534 0.2 52
  212.0296 0.2 52
  213.0633 1.7 446
  218.0587 0.7 184
  219.04 0.3 78
  223.04 0.9 236
  224.0186 0.5 131
  224.0422 0.2 52
  239.0375 0.6 157
  240.0738 3.8 999
  266.0517 0.6 157
//