ACCESSION: MSBNK-BAFG-CSL2311093239
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0a4l-1590000000-f1d081890ec0c5e72eca
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  75.0257 0.7 42
  77.0404 2.4 146
  77.0573 0.5 30
  78.0363 2.4 146
  79.0451 0.4 24
  89.0406 1.6 97
  91.0558 0.7 42
  101.0407 0.5 30
  102.0363 2.1 127
  103.0431 0.8 48
  104.0494 3 182
  104.0753 0.5 30
  105.0458 0.4 24
  113.0427 0.5 30
  114.0331 0.4 24
  115.0438 0.6 36
  116.0352 0.5 30
  116.0485 1.1 67
  117.0597 0.7 42
  125.0213 0.8 48
  128.0498 0.9 54
  129.0453 1.8 109
  130.0498 0.7 42
  131.06 2.1 127
  140.0488 0.7 42
  142.0528 1.4 85
  143.0593 0.6 36
  145.0255 1 60
  151.0385 0.5 30
  151.0488 0.4 24
  152.0349 0.5 30
  152.051 0.4 24
  153.0391 0.8 48
  153.0606 0.4 24
  155.0614 0.9 54
  156.0552 1.8 109
  164.0478 0.6 36
  165.0591 0.7 42
  166.048 0.5 30
  167.0647 0.5 30
  170.0739 0.5 30
  177.0471 1 60
  182.0694 0.5 30
  189.0511 0.8 48
  190.0537 1.6 97
  191.059 1.8 109
  192.0713 1.5 91
  193.0629 1.8 109
  194.0695 0.8 48
  203.0601 0.5 30
  204.0556 1.1 67
  205.0772 1.5 91
  206.069 1.2 73
  207.0853 0.8 48
  208.0834 0.5 30
  215.0631 0.5 30
  216.0589 1.4 85
  216.0719 0.6 36
  217.0655 3.2 194
  218.0718 2.1 127
  219.0825 0.9 54
  220.0895 0.7 42
  230.0699 1.4 85
  231.08 1.1 67
  232.0861 1.8 109
  243.0666 3.4 207
  244.0746 16.4 999
  245.0841 3 182
  256.0737 0.9 54
  257.0803 12.1 737
  258.0897 3.5 213
  259.1 8.8 536
//