ACCESSION: MSBNK-Eawag-EQ00280902
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00kr-0940000000-ea66655d34166fad929c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0397 C6H6FO+ 1 113.0397 -0.16
  120.9954 C3H5O3S+ 2 120.9954 0.27
  123.0353 C6H4FN2+ 2 123.0353 0.15
  139.006 C3H7O4S+ 2 139.006 0.12
  142.9962 F4H3O4+ 2 142.9962 0.18
  158.991 C6H4FO2S+ 1 158.9911 -0.16
  185.0522 C8H7F2N2O+ 3 185.0521 0.76
  187.0477 C8H6F3N2+ 3 187.0478 -0.21
  217.0329 C9H10FO3S+ 3 217.0329 -0.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  113.0397 126373.8 17
  120.9954 1736171.5 246
  123.0353 301724.7 42
  139.006 2176063.2 308
  142.9962 288601.1 40
  158.991 3604823.8 511
  185.0522 157834.5 22
  187.0477 5629413.5 799
  217.0329 7038432.5 999
//
