ACCESSION: MSBNK-Eawag-EQ01104104
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0pdi-0920000000-c8f485dafb28831941eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 1.03
  109.045 C7H6F+ 2 109.0448 1.4
  112.0557 C6H7FN+ 3 112.0557 0.07
  115.0543 C9H7+ 2 115.0542 0.21
  124.0558 C7H7FN+ 3 124.0557 0.77
  133.0452 C9H6F+ 3 133.0448 3.22
  135.0479 C8H6FN+ 3 135.0479 0.3
  137.0398 C8H6FO+ 2 137.0397 0.38
  150.0714 C9H9FN+ 4 150.0714 0.03
  151.0426 C3H5F2N4O+ 2 151.0426 0.22
  152.087 C9H11FN+ 4 152.087 0.28
  154.9962 C7H4FOS+ 2 154.9961 0.69
  156.0277 C7H7FNS+ 2 156.0278 -0.2
  160.0093 C8H4N2S+ 1 160.009 1.81
  170.0212 C8H3F3N+ 4 170.0212 -0.25
  178.0662 C10H9FNO+ 2 178.0663 -0.36
  208.9983 C9H3F2N2S+ 2 208.998 1.62
  209.1085 C11H14FN2O+ 1 209.1085 0.11
  227.0084 C9H5F2N2OS+ 2 227.0085 -0.31
  229.0042 C9H4F3N2S+ 2 229.0042 -0.07
  252.0746 C12H9F3N3+ 5 252.0743 1.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.0288 14145079 338
  109.045 2293829.2 54
  112.0557 9212016 220
  115.0543 2087731.6 49
  124.0558 1676003.5 40
  133.0452 780522.4 18
  135.0479 2777566.5 66
  137.0398 5282165.5 126
  150.0714 1303374.2 31
  151.0426 1369225.2 32
  152.087 23550318 563
  154.9962 5879593 140
  156.0277 36531036 874
  160.0093 1173531.8 28
  170.0212 1902364.6 45
  178.0662 41733660 999
  208.9983 2284870 54
  209.1085 18400202 440
  227.0084 1746064.4 41
  229.0042 12729511 304
  252.0746 8338586 199
//
