ACCESSION: MSBNK-Eawag-EQ00280958
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2809
CH$NAME: Bicalutamide
CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H14F4N2O4S
CH$EXACT_MASS: 430.0610408
CH$SMILES: CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
CH$LINK: CAS 90357-06-5
CH$LINK: CHEBI 91617
CH$LINK: PUBCHEM CID:2375
CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2284
AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min
MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12
MS$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$SPLASH: splash10-03di-9100000000-b0c060473833752d13de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.37
  63.9624 O2S- 1 63.9624 -0.37
  64.0193 C4H2N- 1 64.0193 0.46
  68.9958 CF3- 1 68.9958 0.25
  74.0036 C5N- 1 74.0036 0.07
  78.986 CH3O2S- 1 78.9859 0.59
  89.0146 C5HN2- 1 89.0145 1.17
  98.0036 C7N- 1 98.0036 -0.05
  115.0303 C7H3N2- 1 115.0302 0.84
  118.01 C7HFN- 2 118.0099 1.58
  125.0146 C8HN2- 1 125.0145 0.46
  185.0333 C5H9F2NO2S- 3 185.0328 2.96
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0035 671785.6 52
  63.9624 12843849 999
  64.0193 858066.1 66
  68.9958 517101.2 40
  74.0036 1402908.2 109
  78.986 354237.8 27
  89.0146 199124.9 15
  98.0036 2577723 200
  115.0303 1643739.5 127
  118.01 729342.8 56
  125.0146 173331.5 13
  185.0333 129798.1 10
//
