ACCESSION: MSBNK-BAFG-CSL2311091000
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-009x-6900000000-79dcef7918cb54d7e58a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.0179 0.3 333
  41.0363 0.1 111
  42.002 0.8 888
  50.0068 0.1 111
  52.0233 0.1 111
  65.0171 0.3 333
  67.0303 0.1 111
  74.0032 0.1 111
  78.0335 0.1 111
  78.0435 0.1 111
  79.0299 0.2 222
  81.0463 0.9 999
  81.0642 0.2 222
  88.0189 0.1 111
  92.0247 0.1 111
  98.0039 0.2 222
  112.0067 0.2 222
  116.0571 0.1 111
  118.0133 0.1 111
  125.0216 0.1 111
  129.0588 0.2 222
  130.0627 0.2 222
  136.0093 0.2 222
  139.0325 0.1 111
  151.0275 0.1 111
  152.0318 0.1 111
  153.0437 0.1 111
  153.0553 0.1 111
  155.0412 0.3 333
  156.0113 0.1 111
  157.0229 0.2 222
  158.0128 0.1 111
  158.0316 0.1 111
  163.0408 0.1 111
  164.0215 0.1 111
  171.0374 0.3 333
  171.0673 0.3 333
  173.0536 0.1 111
  177.0245 0.6 666
  178.0396 0.2 222
  180.0561 0.1 111
  183.0191 0.1 111
  185.0318 0.2 222
  193.0621 0.2 222
  198.0289 0.5 555
  211.0178 0.2 222
//