MassBank Record: MSBNK-LCSB-LU136453
ACCESSION: MSBNK-LCSB-LU136453
RECORD_TITLE: Bithionol; 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 1364
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5359
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5357
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Bithionol
CH$NAME: 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H6Cl4O2S
CH$EXACT_MASS: 353.8843
CH$SMILES: OC1=C(Cl)C=C(Cl)C=C1SC1=C(O)C(Cl)=CC(Cl)=C1
CH$IUPAC: InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
CH$LINK: CAS
97-18-7
CH$LINK: CHEBI
3131
CH$LINK: KEGG
C07967
CH$LINK: PUBCHEM
CID:2406
CH$LINK: INCHIKEY
JFIOVJDNOJYLKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2313
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.232 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 354.874
MS$FOCUSED_ION: PRECURSOR_M/Z 352.877
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 408909.4658203
MS$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$SPLASH: splash10-03dl-0900000000-684715f22d6e281ceb85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9799 C6H2ClO- 1 124.98 -0.37
160.9567 C6H3Cl2O- 1 160.9566 0.39
191.921 C6H2Cl2OS- 1 191.9209 0.41
194.9176 C6H2Cl3O- 1 194.9177 -0.31
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
124.9799 4296.6 23
160.9567 186449.2 999
191.921 138888.9 744
194.9176 7229.1 38
//
system version 2.2.8-SNAPSHOT