ACCESSION: MSBNK-LCSB-LU051955
RECORD_TITLE: Bicalutamide; LC-ESI-QFT; MS2; CE: 75; 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 4432
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4429
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 72343730.16602
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-ff7125960fe2f9b75c5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.51
63.9625 O2S- 1 63.9624 0.05
68.9958 CF3- 1 68.9958 0.89
74.0036 C5N- 1 74.0036 0.25
78.9859 CH3O2S- 1 78.9859 0.22
91.019 C6H3O- 3 91.0189 0.69
95.0303 C6H4F- 2 95.0303 0.19
98.0037 C7N- 3 98.0036 0.39
111.0252 C6H4FO- 3 111.0252 0.25
115.0301 C7H3N2- 4 115.0302 -0.37
118.0096 C7HFN- 5 118.0099 -1.78
125.0145 C8HN2- 5 125.0145 -0.16
130.0174 C7H2N2O- 4 130.0173 0.82
136.0204 C7H3FNO- 5 136.0204 -0.28
138.016 C7H2F2N- 6 138.0161 -0.91
145.0208 C8H2FN2- 6 145.0207 0.19
157.9843 C6H3FO2S- 6 157.9843 -0.01
158.0223 C7H3F3N- 6 158.0223 0.08
158.9922 C6H4FO2S- 7 158.9922 0.1
165.027 C8H3F2N2- 7 165.027 -0.11
173.0075 C7H6FO2S- 8 173.0078 -1.96
183.0177 C8H2F3N2- 7 183.0176 0.99
184.0256 C8H3F3N2- 7 184.0254 1.17
184.0381 C9H5F3N- 8 184.038 0.57
185.0332 C8H4F3N2- 9 185.0332 -0.3
186.017 C5H8F2O3S- 10 186.0168 1.19
227.044 C10H6F3N2O- 12 227.0438 0.81
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
59.0138 108393 5
63.9625 1759581.6 88
68.9958 21995.2 1
74.0036 22946.5 1
78.9859 1905666.1 95
91.019 23800 1
95.0303 613859.4 30
98.0037 75850.5 3
111.0252 304781.7 15
115.0301 164784.4 8
118.0096 49892.8 2
125.0145 169442 8
130.0174 87982 4
136.0204 22167.7 1
138.016 103501.4 5
145.0208 304559.9 15
157.9843 69142 3
158.0223 488614.7 24
158.9922 91814.9 4
165.027 182555 9
173.0075 69798.6 3
183.0177 99820.7 4
184.0256 65066.8 3
184.0381 762752.1 38
185.0332 19950262 999
186.017 33647.9 1
227.044 23901.8 1
//
