ACCESSION: MSBNK-LCSB-LU051951
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 519
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4400
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4397
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 430.0610
CH$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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.682 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

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 70066571.71094
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 2.99.2

PK$SPLASH: splash10-0a4i-0090000000-e1b01f89c70c4544a6e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9917 C6H4FO2S- 7 158.9922 -2.68
  173.0078 C7H6FO2S- 9 173.0078 -0.11
  184.0378 C9H5F3N- 10 184.038 -0.92
  243.0133 C10H8FO4S- 11 243.0133 -0.09
  255.0387 C11H6F3N2O2- 12 255.0387 -0.04
  411.043 C18H11F4N2O3S- 1 411.0432 -0.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  158.9917 63117.9 1
  173.0078 616100.9 17
  184.0378 147401.8 4
  243.0133 802393 23
  255.0387 34544140 999
  411.043 610812.3 17
//