ACCESSION: MSBNK-BAFG-CSL231109999
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-001i-3910000000-d20a135120632e299e7c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  41.0247 0.1 49
  42.0027 0.6 299
  42.0207 0.2 99
  65.0171 0.4 199
  78.0374 0.2 99
  79.0301 0.1 49
  81.0473 2 999
  88.0206 0.1 49
  92.0286 0.2 99
  98.0039 0.3 149
  103.0312 0.2 99
  112.0219 0.1 49
  116.0495 0.3 149
  118.0102 0.3 149
  130.053 0.5 249
  131.062 0.5 249
  136.0188 0.2 99
  138.0152 0.3 149
  139.0308 0.3 149
  141.0443 0.2 99
  141.0572 0.1 49
  143.0079 0.1 49
  144.061 0.4 199
  151.0303 0.4 199
  152.0397 0.2 99
  153.048 0.6 299
  155.0438 0.1 49
  155.0548 0.6 299
  156.0342 0.1 49
  157.0158 0.2 99
  158.019 0.2 99
  159.0326 0.2 99
  171.0394 0.3 149
  171.068 1.1 549
  172.0472 0.2 99
  173.0494 0.3 149
  178.0424 0.3 149
  179.0464 0.2 99
  180.0572 0.2 99
  183.0329 0.4 199
  185.0308 0.2 99
  185.0409 0.2 99
  187.0556 0.1 49
  193.0627 0.2 99
  198.0388 0.4 199
  199.0514 0.1 49
  211.012 0.2 99
  211.0512 0.2 99
  212.0347 0.1 49
  213.0699 0.3 149
  218.0712 0.5 249
  223.0369 0.1 49
  236.042 0.1 49
  240.0745 0.1 49
//