ACCESSION: MSBNK-BAFG-CSL2311093246
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 530.1911
MS$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$SPLASH: splash10-0a4l-0490000000-4563d8ff6fa3911ace69
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  77.0409 2.4 127
  78.0369 1.6 85
  79.0443 0.4 21
  89.0411 1.7 90
  90.0467 0.4 21
  91.0564 0.8 42
  101.0422 0.5 26
  102.0358 1.2 63
  103.0402 0.4 21
  103.0516 0.5 26
  104.0499 2.9 154
  104.0683 0.5 26
  105.0452 0.5 26
  113.0376 0.5 26
  114.035 0.8 42
  115.041 1 53
  116.0345 0.5 26
  116.0467 0.8 42
  117.0559 0.6 31
  118.0633 0.6 31
  126.0278 0.6 31
  128.0515 0.8 42
  129.045 3 159
  130.0386 0.5 26
  130.0539 0.9 47
  131.0599 2 106
  139.0307 0.7 37
  140.0271 0.4 21
  140.0485 0.9 47
  142.0535 1.2 63
  143.0596 0.6 31
  145.0264 0.5 26
  145.0763 0.4 21
  151.037 0.6 31
  151.0579 0.4 21
  153.0401 1 53
  155.0583 1.2 63
  156.0548 1.7 90
  164.0487 0.6 31
  165.0462 0.7 37
  166.0461 0.5 26
  170.0742 0.4 21
  179.0666 0.7 37
  182.0709 0.4 21
  190.0549 0.8 42
  191.0603 2 106
  192.0655 1.1 58
  193.0598 1.7 90
  194.0732 1 53
  195.0772 0.8 42
  203.0668 0.5 26
  204.0583 0.7 37
  205.074 0.6 31
  206.0683 0.5 26
  208.087 0.6 31
  216.053 0.5 26
  217.0616 1.7 90
  218.0723 2.5 132
  219.0769 1.7 90
  220.0893 1.3 69
  230.0681 1.2 63
  231.0811 1.3 69
  232.0878 2.3 122
  233.0944 0.9 47
  234.1044 0.4 21
  243.0665 1.3 69
  243.0805 0.5 26
  244.074 18.8 999
  245.0821 6.2 329
  246.0892 1 53
  256.0782 1 53
  257.083 10.6 563
  258.0906 6.7 356
  259.098 16.2 860
//