ACCESSION: MSBNK-BAFG-CSL2311093252
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 530.1911
MS$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$SPLASH: splash10-0a4i-0290000000-cdec3f113086270291f7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.0413 1.5 27
  78.0356 1 18
  89.0389 0.9 16
  90.0494 0.6 11
  91.0578 0.6 11
  102.0371 1.2 22
  104.0485 3.7 68
  115.0408 1 18
  116.046 1.8 33
  128.051 1 18
  129.0431 2.5 46
  130.0583 1.1 20
  131.0596 2.5 46
  142.0516 1.3 23
  151.0368 0.7 12
  153.0386 0.7 12
  155.0611 1.7 31
  156.0549 5 92
  167.053 0.6 11
  171.0791 0.7 12
  182.0699 0.7 12
  191.0663 0.8 14
  192.0678 1.6 29
  193.056 1.2 22
  193.0712 1 18
  194.0629 1.5 27
  195.0776 0.8 14
  205.0761 1.1 20
  206.079 1.1 20
  208.0821 0.8 14
  217.0671 1.8 33
  218.0707 2.5 46
  219.0758 2.3 42
  220.0844 1.4 25
  231.0763 0.7 12
  232.0862 2.1 38
  233.093 1.6 29
  234.1018 0.8 14
  243.0814 1.4 25
  244.0745 14.9 274
  245.0835 12.6 232
  246.0876 5.8 106
  247.0967 0.7 12
  257.0801 3.8 70
  258.0883 4.3 79
  259.097 54.2 999
  260.1065 2.2 40
  261.1132 1.3 23
//