ACCESSION: MSBNK-Eawag-EQ01104105
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 75%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.365 min
MS$FOCUSED_ION: BASE_PEAK 465.1004
MS$FOCUSED_ION: PRECURSOR_M/Z 465.1003
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 640774504.06
MS$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$SPLASH: splash10-0a4i-1900000000-90e0273a3f8f6eb83d6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.9
  103.0542 C8H7+ 2 103.0542 -0.44
  109.0449 C7H6F+ 2 109.0448 0.42
  112.0557 C6H7FN+ 3 112.0557 0.14
  115.0542 C9H7+ 2 115.0542 -0.25
  121.0086 C7H2FO+ 2 121.0084 1.32
  124.0557 C7H7FN+ 3 124.0557 -0.4
  135.048 C8H6FN+ 3 135.0479 0.64
  138.0351 C7H5FNO+ 2 138.035 0.75
  150.0715 C9H9FN+ 3 150.0714 0.84
  152.0871 C9H11FN+ 4 152.087 0.48
  156.0278 C7H7FNS+ 2 156.0278 -0.1
  168.0257 C8H4F2NO+ 3 168.0255 0.82
  170.0211 C8H3F3N+ 4 170.0212 -0.43
  178.0662 C10H9FNO+ 2 178.0663 -0.28
  208.9977 C9H3F2N2S+ 2 208.998 -1.37
  227.0087 C9H5F2N2OS+ 2 227.0085 0.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0288 16455447 694
  103.0542 974971.8 41
  109.0449 4983975.5 210
  112.0557 11037804 465
  115.0542 3162794.8 133
  121.0086 1110489.9 46
  124.0557 1854993.5 78
  135.048 10086229 425
  138.0351 366594 15
  150.0715 2126072.5 89
  152.0871 9065754 382
  156.0278 23675496 999
  168.0257 4423756 186
  170.0211 5235765 220
  178.0662 21871744 922
  208.9977 3026847.5 127
  227.0087 2080773.6 87
//
