ACCESSION: MSBNK-LCSB-LU055106
RECORD_TITLE: 4,4`-Sulfonyldiphenol; 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 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 7059
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7056
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 POSITIVE
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 13.605 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 798732.25
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$SPLASH: splash10-014i-9100000000-c9ba0ea0ca0437e5f385
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.88
  53.0386 C4H5+ 1 53.0386 0.87
  55.0179 C3H3O+ 1 55.0178 1.22
  61.0106 C2H5S+ 1 61.0106 -0.08
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.54
  68.9971 C3HO2+ 1 68.9971 0.02
  69.0335 C4H5O+ 1 69.0335 -0.21
  79.0179 C5H3O+ 1 79.0178 1.35
  81.0335 C5H5O+ 1 81.0335 0.69
  93.0337 C6H5O+ 1 93.0335 2.45
  94.0414 C6H6O+ 1 94.0413 1.06
  95.0491 C6H7O+ 1 95.0491 0.02
  109.0285 C6H5O2+ 1 109.0284 1.06
  110.0364 C6H6O2+ 1 110.0362 1.43
  111.0441 C6H7O2+ 1 111.0441 0.49
  141.0009 C6H5O2S+ 1 141.0005 2.7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 22214.9 22
  53.0386 11201.3 11
  55.0179 10582.1 10
  61.0106 13500.1 13
  65.0386 995259.3 999
  66.0464 6762.4 6
  68.9971 4647.4 4
  69.0335 2017.6 2
  79.0179 4067.7 4
  81.0335 92771.8 93
  93.0337 6048.7 6
  94.0414 33136.8 33
  95.0491 2568.5 2
  109.0285 76207.6 76
  110.0364 6639.9 6
  111.0441 106559 106
  141.0009 2587.9 2
//