ACCESSION: MSBNK-Eawag-EQ01104153
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11041
CH$NAME: Enzalutamide
CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CH$NAME: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]-2-fluoranyl-N-methyl-benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H16F4N4O2S
CH$EXACT_MASS: 464.0930096
CH$SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
CH$IUPAC: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
CH$LINK: CAS 915087-33-1
CH$LINK: CHEBI 68534
CH$LINK: KEGG D10218
CH$LINK: PUBCHEM CID:15951529
CH$LINK: INCHIKEY WXCXUHSOUPDCQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13093347
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.435 min
MS$FOCUSED_ION: BASE_PEAK 509.0916
MS$FOCUSED_ION: PRECURSOR_M/Z 463.0857
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6769032.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0zfr-0950000000-bdecd08a08d39d50ef21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -1.21
  100.0194 C7H2N- 2 100.0193 0.84
  120.0255 C7H3FN- 3 120.0255 0.33
  130.0661 C9H8N- 3 130.0662 -0.63
  151.9975 C7H3FNS- 2 151.9976 -0.41
  158.0611 C10H8NO- 2 158.0611 -0.39
  185.0331 C8H4F3N2- 3 185.0332 -0.7
  210.0281 C9H3F3N3- 3 210.0285 -1.89
  253.0595 C12H8F3N2O- 3 253.0594 0.41
  424.0769 C19H14F4N3O2S- 1 424.0748 4.85
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.9756 36523.8 46
  100.0194 130119.1 166
  120.0255 152818.8 195
  130.0661 24733.2 31
  151.9975 134515.2 172
  158.0611 738559.6 946
  185.0331 48406.8 62
  210.0281 35785.2 45
  253.0595 779698.4 999
  424.0769 22695.8 29
//
