ACCESSION: MSBNK-LCSB-LU051954
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 60; 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 4382
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4377
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 62056320.91406
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-1900000000-d803dee1f1d9a791d6d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.89
63.9624 O2S- 1 63.9624 -0.3
78.9859 CH3O2S- 1 78.9859 -0.27
95.0302 C6H4F- 2 95.0303 -0.21
111.0251 C6H4FO- 3 111.0252 -0.37
115.03 C7H3N2- 4 115.0302 -1.17
125.0143 C8HN2- 5 125.0145 -1.68
157.9844 C6H3FO2S- 6 157.9843 0.47
158.0222 C7H3F3N- 6 158.0223 -0.79
158.9921 C6H4FO2S- 7 158.9922 -0.28
173.0077 C7H6FO2S- 9 173.0078 -0.73
183.0175 C8H2F3N2- 9 183.0176 -0.26
184.038 C9H5F3N- 9 184.038 0.32
185.033 C8H4F3N2- 9 185.0332 -0.96
186.0167 C5H8F2O3S- 9 186.0168 -0.37
212.0329 C10H5F3NO- 10 212.0329 0.05
227.0439 C10H6F3N2O- 11 227.0438 0.54
251.0443 C6H12F3NO4S- 12 251.0445 -0.56
255.0389 C11H6F3N2O2- 11 255.0387 0.67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
59.0138 167709 6
63.9624 1466021.5 53
78.9859 1825781.9 67
95.0302 708451.6 26
111.0251 437078.6 16
115.03 35881.9 1
125.0143 28184.5 1
157.9844 104800.5 3
158.0222 85479.9 3
158.9921 381446.8 14
173.0077 504625.8 18
183.0175 43080.6 1
184.038 3012752 110
185.033 27152006 999
186.0167 58364 2
212.0329 32565.9 1
227.0439 150202 5
251.0443 53736.9 1
255.0389 159183.3 5
//
