ACCESSION: MSBNK-BAFG-CSL231109988
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00dl-2930000000-bdc6ff2bcbee8e95cc79
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  42.0019 0.6 222
  42.0255 0.1 37
  65.0156 0.3 111
  67.0293 0.2 74
  78.0356 0.4 148
  79.0303 0.2 74
  81.0464 1.7 628
  92.0265 0.2 74
  98.0014 0.2 74
  103.03 0.5 185
  105.0458 0.2 74
  118.0085 0.3 111
  129.0454 0.1 37
  129.0627 0.1 37
  130.0685 0.2 74
  131.0663 0.4 148
  136.0192 0.2 74
  138.0135 0.2 74
  141.0434 0.1 37
  144.0524 0.3 111
  151.0319 0.5 185
  153.0454 0.6 222
  155.0498 0.6 222
  157.0803 0.3 111
  158.0268 0.4 148
  171.0359 0.9 333
  171.069 2.7 999
  172.0455 0.3 111
  173.0514 0.7 259
  176.0256 0.2 74
  177.0322 0.3 111
  178.0314 0.3 111
  178.0421 0.7 259
  179.0224 0.2 74
  179.0474 0.4 148
  180.055 0.4 148
  183.0363 0.3 111
  185.0299 0.3 111
  185.0414 0.3 111
  186.0192 0.2 74
  187.049 0.4 148
  193.0571 1.1 407
  193.0745 0.2 74
  196.0377 0.5 185
  198.0385 1.2 444
  199.034 0.6 222
  211.0096 0.5 185
  211.0509 0.6 222
  213.0674 0.9 333
  218.0562 0.4 148
  219.036 0.3 111
  223.0449 0.4 148
  223.0583 0.1 37
  224.0506 0.3 111
  236.0469 0.1 37
  239.0426 0.8 296
  240.0752 1.4 518
  266.0564 0.5 185
//