ACCESSION: MSBNK-Eawag-EQ00280905
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0229-1900000000-3e5224874709ff97ab36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.8
  51.023 C4H3+ 1 51.0229 0.52
  53.0022 C3HO+ 1 53.0022 0.47
  71.0292 C4H4F+ 1 71.0292 0.09
  74.0151 C6H2+ 1 74.0151 0
  75.0229 C6H3+ 1 75.0229 -0.18
  79.0178 C5H3O+ 1 79.0178 -0.56
  93.0336 C6H5O+ 1 93.0335 0.88
  95.0291 C6H4F+ 1 95.0292 -0.28
  99.0241 C5H4FO+ 1 99.0241 0.69
  111.024 C6H4FO+ 1 111.0241 -0.81
  111.0442 C6H7O2+ 1 111.0441 1.2
  113.0397 C6H6FO+ 1 113.0397 -0.16
  115.0013 C5H4FS+ 1 115.0012 0.65
  118.0525 C7H6N2+ 1 118.0525 -0.09
  123.0353 C6H4FN2+ 2 123.0353 -0.03
  140.0308 C7H4F2N+ 3 140.0306 1.3
  142.9962 F4H3O4+ 2 142.9962 0.08
  158.9911 C6H4FO2S+ 1 158.9911 0.03
  165.0459 C8H6FN2O+ 3 165.0459 0.02
  167.0414 C8H5F2N2+ 3 167.0415 -0.51
  185.0521 C8H7F2N2O+ 3 185.0521 -0.15
  187.0478 C8H6F3N2+ 3 187.0478 -0.05
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 198119 28
  51.023 541078.9 77
  53.0022 81438 11
  71.0292 688033.1 97
  74.0151 159799.8 22
  75.0229 1057469.2 150
  79.0178 213876.1 30
  93.0336 136315 19
  95.0291 597030.7 84
  99.0241 169082.7 24
  111.024 79718.7 11
  111.0442 237077.1 33
  113.0397 5211463.5 741
  115.0013 381579.6 54
  118.0525 297977.5 42
  123.0353 7017824 999
  140.0308 108743.1 15
  142.9962 788995.4 112
  158.9911 475867.6 67
  165.0459 545458.7 77
  167.0414 258252 36
  185.0521 2484318.2 353
  187.0478 261206.6 37
//
