ACCESSION: MSBNK-LCSB-LU136456
RECORD_TITLE: Bithionol; LC-ESI-QFT; MS2; CE: 90; 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 5314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5313
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1831115.97168
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$SPLASH: splash10-022i-2900000000-e4a0e278b9a2e67380a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0033 C6HO- 1 89.0033 0.25
  91.9727 C5S- 1 91.9726 0.68
  119.9676 C6OS- 1 119.9675 0.25
  124.9799 C6H2ClO- 1 124.98 -0.13
  160.9567 C6H3Cl2O- 1 160.9566 0.3
  191.9209 C6H2Cl2OS- 1 191.9209 -0.07
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  89.0033 31243.7 543
  91.9727 2363.8 41
  119.9676 12064.5 209
  124.9799 57439.3 999
  160.9567 34507.8 600
  191.9209 14051.8 244
//