ACCESSION: MSBNK-Eawag-EQ00280904
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-022i-1900000000-74fc9c9be4bdfd6302a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.34
  51.0229 C4H3+ 1 51.0229 0.15
  71.0291 C4H4F+ 1 71.0292 -0.23
  75.0229 C6H3+ 1 75.0229 -0.48
  79.0178 C5H3O+ 1 79.0178 -0.46
  93.0335 C6H5O+ 1 93.0335 0.14
  95.0291 C6H4F+ 1 95.0292 -0.44
  99.0241 C5H4FO+ 1 99.0241 0.23
  111.0241 C6H4FO+ 1 111.0241 -0.06
  111.044 C6H7O2+ 1 111.0441 -0.31
  113.0397 C6H6FO+ 1 113.0397 -0.43
  115.0013 C5H4FS+ 1 115.0012 0.31
  118.0527 C7H6N2+ 2 118.0525 0.88
  123.0353 C6H4FN2+ 2 123.0353 -0.34
  139.0059 C3H7O4S+ 3 139.006 -0.75
  142.9962 F4H3O4+ 2 142.9962 -0.03
  158.991 C6H4FO2S+ 1 158.9911 -0.45
  161.0067 C6H6FO2S+ 2 161.0067 -0.03
  165.0458 C8H6FN2O+ 3 165.0459 -0.26
  167.0414 C8H5F2N2+ 2 167.0415 -1.06
  185.052 C8H7F2N2O+ 3 185.0521 -0.48
  187.0476 C8H6F3N2+ 3 187.0478 -0.7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 130989.1 22
  51.0229 536225.8 93
  71.0291 434632.8 75
  75.0229 341355.2 59
  79.0178 156752.6 27
  93.0335 100644.8 17
  95.0291 298788.3 52
  99.0241 116551.9 20
  111.0241 76545.2 13
  111.044 193572.5 33
  113.0397 3558021.5 620
  115.0013 175003.1 30
  118.0527 132965.6 23
  123.0353 5732460 999
  139.0059 88823.7 15
  142.9962 817022 142
  158.991 2587885.8 450
  161.0067 171118.8 29
  165.0458 593344.1 103
  167.0414 114777.7 20
  185.052 2406218.5 419
  187.0476 1039162.1 181
//
