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MassBank Record: MSBNK-BAFG-CSL2311093250

Nilotinib; LC-ESI-QTOF; MS2; 100 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311093250
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 530.1911
MS$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$SPLASH: splash10-0a4i-0190000000-656b74c35248d92524a1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  77.0407 1.1 14
  78.0365 0.8 10
  89.039 1.1 14
  104.0488 3.5 45
  116.048 1.6 20
  129.045 1.6 20
  130.0612 0.8 10
  131.061 2.6 34
  142.0524 1.6 20
  143.0563 0.8 10
  155.0611 1.4 18
  156.0558 3.6 47
  158.0722 0.9 11
  171.0783 1 13
  182.0728 0.8 10
  192.0652 1.2 15
  193.0608 2.3 30
  194.0674 2 26
  198.0488 0.8 10
  205.0796 0.8 10
  206.0772 1.1 14
  207.0951 0.9 11
  208.0881 1.4 18
  213.0629 1.1 14
  214.0732 0.9 11
  218.0734 2 26
  219.0779 2.3 30
  220.0854 2 26
  232.0876 1.9 24
  233.0946 1.8 23
  234.1021 2.4 31
  243.0753 1.7 22
  244.0745 9.4 123
  245.0839 10.1 132
  246.0903 11.1 145
  257.0823 2.1 27
  258.0922 3.5 45
  259.0983 76.3 999
  260.107 4.5 58
  261.1139 2.7 35
//

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