ACCESSION: MSBNK-Eawag-EQ358803
RECORD_TITLE: Nilotinib; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3588

CH$NAME: Nilotinib
CH$NAME: 4-methyl-N-(3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl)-3-((4-pyridin-3-ylpyrimidin-2-yl)amino)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₈H₂₂F₃N₇O
CH$EXACT_MASS: 529.18379
CH$SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5
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$LINK: CHEBI 52172
CH$LINK: PUBCHEM CID:644241
CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 559260
CH$LINK: COMPTOX DTXSID5042663

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 530.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 530.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-08fr-0091000000-0b24555ab7c56e04ca80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0602 C4H7N2+ 1 83.0604 -2.46
  104.0492 C2H5FN4+ 2 104.0493 -0.63
  131.0601 C3H6FN5+ 2 131.0602 -0.42
  157.0759 C5H8FN5+ 2 157.0758 0.35
  158.0713 C9H8N3+ 2 158.0713 -0.02
  159.0552 C4H6FN5O+ 2 159.0551 0.51
  171.0789 C5H8FN6+ 2 171.0789 0.24
  174.0661 C9H8N3O+ 2 174.0662 -0.33
  183.0792 C11H9N3+ 3 183.0791 0.66
  198.0525 C10H7F3N+ 3 198.0525 -0.2
  220.0873 C14H10N3+ 5 220.0869 1.57
  221.0945 C9H10FN6+ 2 221.0945 -0.04
  225.0634 C11H8F3N2+ 2 225.0634 0
  226.0713 C11H9F3N2+ 2 226.0712 0.29
  233.082 C9H8FN7+ 2 233.082 -0.1
  234.1026 C15H12N3+ 4 234.1026 0.11
  235.0979 C14H11N4+ 4 235.0978 0.16
  241.0825 C16H11F2+ 4 241.0823 0.53
  242.0898 C11H11F3N3+ 2 242.09 -0.82
  243.074 C11H10F3N2O+ 2 243.074 0.15
  244.0868 C11H9FN6+ 3 244.0867 0.39
  245.0822 C15H9N4+ 4 245.0822 0.03
  245.0948 C16H11N3+ 4 245.0947 0.17
  246.0899 C10H9FN7+ 3 246.0898 0.37
  257.0809 C11H8FN7+ 2 257.082 -4.21
  258.0604 C14H8F2N2O+ 2 258.0599 1.9
  259.0978 C11H10FN7+ 4 259.0976 0.68
  260.1056 C16H12N4+ 4 260.1056 -0.34
  261.1133 C11H12FN7+ 3 261.1133 0.03
  263.129 C11H14FN7+ 4 263.1289 0.18
  268.0688 C12H9F3N3O+ 5 268.0692 -1.43
  278.0802 C15H10N4O2+ 2 278.0798 1.31
  289.1082 C12H12FN7O+ 4 289.1082 0.08
  307.1189 C17H16F3NO+ 2 307.1179 3.32
  318.1035 C14H12F2N6O+ 5 318.1035 -0.15
  321.1345 C18H18F3NO+ 2 321.1335 2.96
  337.103 C24H14FO+ 3 337.1023 1.99
  408.1243 C27H14N5+ 2 408.1244 -0.13
  442.1771 C27H20N7+ 2 442.1775 -0.88
  470.1722 C28H20N7O+ 2 470.1724 -0.44
  475.1542 C27H18FN7O+ 1 475.1551 -2.04
  490.1786 C28H21FN7O+ 1 490.1786 -0.01
  510.1848 C28H22F2N7O+ 1 510.1848 -0.16
  512.1805 C28H21F3N7+ 1 512.1805 0.05
  530.1912 C28H23F3N7O+ 1 530.1911 0.28
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  83.0602 40932.3 1
  104.0492 39978.6 1
  131.0601 111131.6 4
  157.0759 39176.6 1
  158.0713 136623.3 5
  159.0552 65961.4 2
  171.0789 41945.5 1
  174.0661 34263.9 1
  183.0792 69936.6 2
  198.0525 43513.3 1
  220.0873 31960.5 1
  221.0945 63908.4 2
  225.0634 150817.2 6
  226.0713 94032.2 3
  233.082 52087.1 2
  234.1026 803410.1 32
  235.0979 73390.5 2
  241.0825 89473.7 3
  242.0898 46879.9 1
  243.074 430631.7 17
  244.0868 283463.1 11
  245.0822 157964.4 6
  245.0948 272676.5 10
  246.0899 836951.4 33
  257.0809 31867.5 1
  258.0604 52153.4 2
  259.0978 10178900 406
  260.1056 20433614 816
  261.1133 25004468 999
  263.129 847472 33
  268.0688 207291.9 8
  272.0818 554494.1875 22
  278.0802 61533.7 2
  289.1082 21831020 872
  307.1189 14367116 574
  318.1035 96189.1 3
  321.1345 444196.1 17
  337.103 64306.3 2
  408.1243 41625.8 1
  442.1771 36931.5 1
  470.1722 301845.8 12
  475.1542 102296.1 4
  490.1786 140921.8 5
  510.1848 281844 11
  512.1805 315187.9 12
  530.1912 188507.1 7
//