ACCESSION: MSBNK-Eawag-EQ00280957
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 120%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.393 min
MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 221455573.12
MS$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$SPLASH: splash10-03di-9600000000-797b2c5e816daa8e730c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0034 C3N- 1 50.0036 -3.9
  63.9624 O2S- 1 63.9624 -0.55
  68.9958 CF3- 1 68.9958 0.14
  74.0036 C5N- 1 74.0036 0.18
  78.9859 CH3O2S- 1 78.9859 -0.08
  88.0193 C6H2N- 1 88.0193 0.32
  89.0146 C5HN2- 1 89.0145 1.43
  95.0304 C6H4F- 1 95.0303 1.8
  98.0036 C7N- 1 98.0036 0.18
  111.0256 C6H4FO- 1 111.0252 3.96
  115.0303 C7H3N2- 2 115.0302 1.11
  118.01 C7HFN- 3 118.0099 0.99
  125.0145 C8HN2- 1 125.0145 0.22
  130.0173 C7H2N2O- 1 130.0173 0.22
  138.016 C7H2F2N- 2 138.0161 -0.49
  145.0207 C8H2FN2- 2 145.0207 -0.25
  158.0223 C7H3F3N- 3 158.0223 -0.11
  165.0274 C8H3F2N2- 3 165.027 2.52
  185.0331 C5H9F2NO2S- 3 185.0328 2.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0034 398740.5 26
  63.9624 14943086 999
  68.9958 850767.8 56
  74.0036 1408665.5 94
  78.9859 2025227.8 135
  88.0193 382698.6 25
  89.0146 223538.1 14
  95.0304 290705.1 19
  98.0036 3219580.5 215
  111.0256 231692.2 15
  115.0303 2931822.2 196
  118.01 2313504 154
  125.0145 1102808.8 73
  130.0173 627062.1 41
  138.016 882368.7 58
  145.0207 1822140.6 121
  158.0223 1636165.2 109
  165.0274 252095.2 16
  185.0331 5113221 341
//
