ACCESSION: MSBNK-Eawag-EQ00280956
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-2900000000-4a276e280df2aacc30c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.31
  78.9859 CH3O2S- 1 78.9859 0.01
  95.0303 C6H4F- 1 95.0303 0.68
  98.0036 C7N- 1 98.0036 -0.52
  111.0253 C6H4FO- 1 111.0252 1.14
  115.0303 C7H3N2- 1 115.0302 0.84
  118.01 C7HFN- 2 118.0099 1.38
  125.0146 C8HN2- 2 125.0145 0.77
  130.0169 C7H2N2O- 1 130.0173 -2.6
  138.016 C7H2F2N- 2 138.0161 -0.49
  145.0207 C8H2FN2- 3 145.0207 -0.03
  158.0222 C7H3F3N- 3 158.0223 -0.4
  165.0268 C8H3F2N2- 2 165.027 -1.09
  185.0332 C5H9F2NO2S- 3 185.0328 2.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9624 8486484 196
  78.9859 5306462 123
  95.0303 1136172.6 26
  98.0036 1216353.8 28
  111.0253 849229.2 19
  115.0303 1638225.6 38
  118.01 828841.4 19
  125.0146 1219809.6 28
  130.0169 646757.5 15
  138.016 810036.4 18
  145.0207 2646126.5 61
  158.0222 3180910.5 73
  165.0268 946131.4 21
  185.0332 43050708 999
//
