ACCESSION: MSBNK-Eawag-EQ00280909
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.374 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 431.0683
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31308584.26
MS$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$SPLASH: splash10-00fr-9000000000-d5af96d3799ab3869c4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.59
  53.0022 C3HO+ 1 53.0022 0.19
  63.0229 C5H3+ 1 63.0229 0.13
  69.0135 C4H2F+ 1 69.0135 -0.19
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0229 C6H3+ 1 75.0229 -0.38
  83.0292 C5H4F+ 1 83.0292 0.34
  95.0291 C6H4F+ 1 95.0292 -0.52
  100.0181 C7H2N+ 1 100.0182 -0.78
  113.0397 C6H6FO+ 1 113.0397 -0.09
  123.0353 C6H4FN2+ 2 123.0353 -0.41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.0151 208345.7 29
  51.023 132673.1 18
  53.0022 93370.1 13
  63.0229 774906.4 109
  69.0135 647709.4 91
  74.0151 7054968 999
  75.0229 6600745 934
  83.0292 87733.8 12
  95.0291 157614 22
  100.0181 229638.5 32
  113.0397 174199.6 24
  123.0353 140696.9 19
//
