ACCESSION: MSBNK-Eawag-EQ00280959
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-e7c0c18180247567d65d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.21
  63.9624 O2S- 1 63.9624 -0.37
  64.0192 C4H2N- 1 64.0193 -0.62
  68.9958 CF3- 1 68.9958 0.8
  74.0036 C5N- 1 74.0036 -0.34
  89.0146 C5HN2- 1 89.0145 0.91
  98.0037 C7N- 1 98.0036 0.34
  115.0303 C7H3N2- 2 115.0302 1.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  50.0035 624300.2 64
  63.9624 9716057 999
  64.0192 858735.1 88
  68.9958 236624.8 24
  74.0036 821685.9 84
  89.0146 161204.1 16
  98.0037 1604064.6 164
  115.0303 432273.9 44
//
