ACCESSION: MSBNK-Eawag-EQ00280903
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0abi-0900000000-48814fa7dfa4b55df4ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.08
  71.0292 C4H4F+ 1 71.0292 0.09
  75.0229 C6H3+ 1 75.0229 0.23
  79.0179 C5H3O+ 1 79.0178 0.12
  95.0291 C6H4F+ 1 95.0292 -1
  111.0442 C6H7O2+ 1 111.0441 1.14
  113.0397 C6H6FO+ 1 113.0397 -0.16
  120.9954 C3H5O3S+ 2 120.9954 0.33
  123.0353 C6H4FN2+ 2 123.0353 -0.16
  139.006 C3H7O4S+ 2 139.006 0.23
  142.9963 F4H3O4+ 2 142.9962 0.5
  158.991 C6H4FO2S+ 1 158.9911 -0.16
  161.0066 C6H6FO2S+ 2 161.0067 -0.6
  165.0458 C8H6FN2O+ 3 165.0459 -0.17
  185.0521 C8H7F2N2O+ 3 185.0521 -0.23
  187.0477 C8H6F3N2+ 3 187.0478 -0.21
  217.0329 C9H10FO3S+ 3 217.0329 0.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 160829.9 27
  71.0292 148076.2 25
  75.0229 81177.1 13
  79.0179 76107.6 12
  95.0291 154907.8 26
  111.0442 71776.3 12
  113.0397 1370468.2 231
  120.9954 599798 101
  123.0353 2511662.2 425
  139.006 784432.4 132
  142.9963 593804.9 100
  158.991 5903002 999
  161.0066 170723.8 28
  165.0458 287527.7 48
  185.0521 1328293.9 224
  187.0477 3042126 514
  217.0329 627066.4 106
//
