ACCESSION: MSBNK-LCSB-LU051953
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 45; 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 4426
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4422
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 63523898.66602
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: splash10-000i-0910000000-0d9927dbfaaaef224901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.44
63.9624 O2S- 1 63.9624 -0.36
78.9859 CH3O2S- 1 78.9859 0.12
95.0302 C6H4F- 2 95.0303 -0.37
111.0251 C6H4FO- 3 111.0252 -0.44
137.0406 C8H6FO- 5 137.0408 -1.94
157.9845 C6H3FO2S- 5 157.9843 1.24
158.9921 C6H4FO2S- 7 158.9922 -0.19
161.0406 C10H6FO- 6 161.0408 -1.06
173.0077 C7H6FO2S- 9 173.0078 -0.38
184.038 C9H5F3N- 9 184.038 0.24
185.0331 C8H4F3N2- 9 185.0332 -0.72
186.0171 C8H3F3NO- 10 186.0172 -0.91
227.0438 C10H6F3N2O- 11 227.0438 0.14
251.044 C12H6F3N2O- 12 251.0438 1.1
255.0387 C11H6F3N2O2- 12 255.0387 -0.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
59.0138 168407.4 8
63.9624 815387.3 41
78.9859 718043.7 36
95.0302 266751.8 13
111.0251 208508.4 10
137.0406 54542.7 2
157.9845 52051.8 2
158.9921 893743.5 45
161.0406 38448.1 1
173.0077 1486475.9 75
184.038 6109063.5 309
185.0331 19698826 999
186.0171 60197.6 3
227.0438 397010 20
251.044 69689.7 3
255.0387 3600324.8 182
//
