ACCESSION: MSBNK-Athens_Univ-AU234959
RECORD_TITLE: Bicalutamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2349

CH$NAME: Bicalutamide
CH$NAME: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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
CH$LINK: COMPTOX DTXSID2022678

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.563 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 429.0529
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0590000000-9852457961ea3c6e6288
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9926 C6H4FO2S- 12 158.9922 3
  173.0093 C7H5F2NS- 14 173.0116 -13.51
  174.0135 C6[13]CH5F2NS- 1 174.0144 -5.43
  184.0397 F4H12O4S- 16 184.0398 -0.35
  185.0352 C5H5F4N2O- 13 185.0343 4.43
  186.0374 C4[13]CH5F4N2O- 1 186.0372 1.48
  227.0451 C7H7F4N2O2- 19 227.0449 0.83
  243.0135 C13H3F2NO2- 19 243.0137 -0.85
  255.0396 C10H11N2O4S- 20 255.0445 -19.09
  256.0425 C9[13]CH11N2O4S- 1 256.0473 -18.91
  257.0489 C8[13]C2H11N2O4S- 1 257.0507 -6.66
  411.0371 C18H11F4N2O3S- 1 411.0432 -14.72
  411.0483 C18H11F4N2O3S- 1 411.0432 12.51
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  158.9926 4580 32
  173.0093 13824 98
  174.0135 1072 7
  184.0397 19116 135
  185.0352 49120 349
  186.0374 4072 28
  227.0451 1676 11
  243.0135 2148 15
  255.0396 140448 999
  256.0425 12264 87
  257.0489 944 6
  411.0371 1264 8
  411.0483 1280 9
//