ACCESSION: MSBNK-Eawag-EQ00280908
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-460
AC$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$SPLASH: splash10-004i-9000000000-85f71108eb367d4eb0ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.34
  51.023 C4H3+ 1 51.0229 0.59
  53.0022 C3HO+ 1 53.0022 0.69
  63.0229 C5H3+ 1 63.0229 0.07
  69.0135 C4H2F+ 1 69.0135 0.48
  71.0291 C4H4F+ 1 71.0292 -0.34
  74.0151 C6H2+ 1 74.0151 0
  75.0229 C6H3+ 1 75.0229 -0.18
  83.0292 C5H4F+ 1 83.0292 0.06
  90.0339 C6H4N+ 1 90.0338 0.81
  95.0292 C6H4F+ 1 95.0292 0.2
  100.0181 C7H2N+ 1 100.0182 -0.4
  113.0397 C6H6FO+ 1 113.0397 -0.16
  123.0353 C6H4FN2+ 2 123.0353 0.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0151 137510.7 13
  51.023 129219.8 12
  53.0022 221442 21
  63.0229 735685.1 70
  69.0135 393808.7 37
  71.0291 220306 21
  74.0151 4229657 407
  75.0229 10365571 999
  83.0292 127496.3 12
  90.0339 217706.1 20
  95.0292 611980.5 58
  100.0181 328614.5 31
  113.0397 766333.3 73
  123.0353 722703 69
//
