ACCESSION: MSBNK-LCSB-LU055153
RECORD_TITLE: 4,4`-Sulfonyldiphenol; 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 551
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 3421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3419
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4,4'-Sulfonyldiphenol
CH$NAME: 4-(4-hydroxyphenyl)sulfonylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O₄S
CH$EXACT_MASS: 250.0300
CH$SMILES: OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
CH$LINK: CAS 80-09-1
CH$LINK: CHEBI 34372
CH$LINK: KEGG C14216
CH$LINK: PUBCHEM CID:6626
CH$LINK: INCHIKEY VPWNQTHUCYMVMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6374

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 13.529 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.0227
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14591607.37305
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$SPLASH: splash10-0a4j-2950000000-8efb2d06cb49e94ba9bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.55
  79.9574 O3S- 1 79.9574 0.11
  91.019 C6H3O- 1 91.0189 1.03
  92.0269 C6H4O- 1 92.0268 1.67
  93.0345 C6H5O- 1 93.0346 -0.46
  95.0139 C5H3O2- 1 95.0139 0.23
  106.0062 C6H2O2- 1 106.006 1.7
  108.0217 C6H4O2- 1 108.0217 -0.05
  109.0292 C6H5O2- 1 109.0295 -2.67
  117.0347 C8H5O- 1 117.0346 0.58
  123.0089 C6H3O3- 1 123.0088 0.89
  139.9937 C6H4O2S- 1 139.9937 -0.19
  141.0017 C6H5O2S- 1 141.0016 0.91
  143.0502 C10H7O- 1 143.0502 -0.41
  155.9887 C6H4O3S- 1 155.9887 0.16
  156.9961 C6H5O3S- 1 156.9965 -2.35
  157.0659 C11H9O- 1 157.0659 -0.03
  158.0373 C10H6O2- 1 158.0373 -0.06
  184.053 C12H8O2- 1 184.053 -0.04
  185.0608 C12H9O2- 1 185.0608 0.14
  249.0227 C12H9O4S- 1 249.0227 -0.01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.9625 9513.7 2
  79.9574 911932.2 263
  91.019 6827.4 1
  92.0269 22995.7 6
  93.0345 34524.7 9
  95.0139 92910.6 26
  106.0062 6002.9 1
  108.0217 3461657 999
  109.0292 14395.7 4
  117.0347 10927.8 3
  123.0089 13988.3 4
  139.9937 27595.4 7
  141.0017 5402.5 1
  143.0502 13816.7 3
  155.9887 584550.6 168
  156.9961 24501.9 7
  157.0659 37205.1 10
  158.0373 5611.6 1
  184.053 252568.8 72
  185.0608 220648.3 63
  249.0227 2607023.8 752
//