ACCESSION: MSBNK-BAFG-CSL2311093243
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0a4l-1790000000-b8cb873705f62971a06a
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  63.0387 0.5 42
  75.0266 1.6 136
  77.0424 3.9 333
  77.0608 0.5 42
  78.0369 2.5 213
  79.0452 0.5 42
  89.0397 1.1 93
  91.0527 0.7 59
  102.0384 2.6 222
  104.0493 3.4 290
  113.0192 0.6 51
  114.0336 0.8 68
  115.0433 1.3 111
  116.0384 0.6 51
  116.049 0.9 76
  117.0565 0.8 68
  118.0594 0.6 51
  125.0192 0.5 42
  126.0276 0.6 51
  128.0498 0.9 76
  129.0452 3 256
  130.0482 0.9 76
  131.0598 1.8 153
  139.0548 0.7 59
  140.0292 1.1 93
  141.0429 0.6 51
  142.051 1 85
  143.0582 1.1 93
  145.0286 0.9 76
  151.034 0.5 42
  151.0588 0.5 42
  152.0523 1 85
  153.0424 0.7 59
  153.0554 0.4 34
  155.0596 1.2 102
  156.0561 1.1 93
  164.0504 1.5 128
  165.0537 1.4 119
  166.0487 1 85
  166.0651 0.8 68
  167.0657 0.7 59
  177.0427 0.8 68
  179.063 1 85
  189.043 0.9 76
  189.0543 0.4 34
  190.0495 0.9 76
  190.0645 0.8 68
  191.0612 1.6 136
  192.0671 1.8 153
  193.0632 1.1 93
  194.0698 0.9 76
  203.0618 1.1 93
  204.0544 1.5 128
  205.0742 1.1 93
  206.0692 1.4 119
  207.076 0.6 51
  215.0608 0.4 34
  216.0547 1.2 102
  216.0713 0.5 42
  217.0635 4.2 358
  218.0723 1.9 162
  229.0693 0.5 42
  230.0721 2.2 187
  231.0695 0.6 51
  231.082 1.1 93
  232.0707 0.4 34
  232.0879 1.4 119
  243.0715 3.2 273
  244.0746 11.6 990
  245.0843 1.4 119
  256.076 0.6 51
  257.0822 11.7 999
  258.09 3.9 333
  259.0982 3.8 324
//