ACCESSION: MSBNK-Eawag-EQ01104101
RECORD_TITLE: Enzalutamide; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-014i-0000900000-e7528b8dbb6b2b4c9fd8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  209.1083 C11H14FN2O+ 2 209.1085 -0.92
  380.047 C17H10F4N3OS+ 3 380.0475 -1.27
  465.1001 C21H17F4N4O2S+ 1 465.1003 -0.4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  209.1083 5192764.5 20
  380.047 3047808.8 12
  465.1001 253079328 999
//