ACCESSION: MSBNK-Eawag-EQ01104107
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a5l-8900000000-b18d587729de36199f69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.7
  65.0386 C5H5+ 2 65.0386 0.11
  68.9947 CF3+ 1 68.9947 0.64
  75.023 C6H3+ 2 75.0229 1.17
  83.0292 C5H4F+ 2 83.0292 0
  92.0494 C6H6N+ 2 92.0495 -0.45
  94.0214 C6H3F+ 2 94.0213 0.46
  100.0182 C7H2N+ 2 100.0182 0.24
  108.0244 C6H3FN+ 3 108.0244 0.13
  109.0449 C7H6F+ 2 109.0448 0.42
  111.0478 C6H6FN+ 3 111.0479 -0.45
  112.0557 C6H7FN+ 3 112.0557 0.27
  125.9935 C6H3FS+ 2 125.9934 1.12
  135.0479 C8H6FN+ 4 135.0479 0.07
  143.0103 C7H2F3+ 2 143.0103 0.12
  148.0305 C7H3FN3+ 3 148.0306 -0.2
  154.9962 C7H4FOS+ 2 154.9961 0.69
  156.0279 C7H7FNS+ 2 156.0278 0.78
  167.0376 C3H5F2N4O2+ 2 167.0375 0.37
  181.9873 C8H2F2NS+ 3 181.9871 1.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0288 11127677 908
  65.0386 2164574.2 176
  68.9947 2820388.5 230
  75.023 1984988.2 161
  83.0292 12242392 999
  92.0494 1773529.2 144
  94.0214 5985433 488
  100.0182 4214166.5 343
  108.0244 869146.6 70
  109.0449 5086100 415
  111.0478 921593.2 75
  112.0557 5603993 457
  125.9935 2112525 172
  135.0479 9357042 763
  143.0103 2784807 227
  148.0305 2764174.8 225
  154.9962 995156 81
  156.0279 965955.4 78
  167.0376 3009318.2 245
  181.9873 965305.8 78
//
