ACCESSION: MSBNK-LCSB-LU055103
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 7124
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7120
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 13.605 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 1047329
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$SPLASH: splash10-0a4i-1900000000-dce86c1f0eece7e0ebc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.97
  53.0023 C3HO+ 1 53.0022 1.31
  55.0179 C3H3O+ 1 55.0178 0.46
  61.0106 C2H5S+ 1 61.0106 -0.39
  65.0386 C5H5+ 1 65.0386 -0.14
  68.9971 C3HO2+ 1 68.9971 0.46
  69.0334 C4H5O+ 1 69.0335 -0.87
  71.0127 C3H3O2+ 1 71.0128 -0.68
  79.0179 C5H3O+ 1 79.0178 0.48
  81.0335 C5H5O+ 1 81.0335 0.59
  93.0335 C6H5O+ 1 93.0335 -0.01
  94.0414 C6H6O+ 1 94.0413 1.31
  97.0285 C5H5O2+ 1 97.0284 1.26
  109.0285 C6H5O2+ 1 109.0284 0.64
  110.0364 C6H6O2+ 1 110.0362 1.16
  111.0441 C6H7O2+ 1 111.0441 0.36
  122.0365 C7H6O2+ 1 122.0362 2.36
  141.0006 C6H5O2S+ 1 141.0005 1.19
  156.9955 C6H5O3S+ 1 156.9954 0.54
  251.0372 C12H11O4S+ 1 251.0373 -0.11
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.023 2240.3 4
  53.0023 2638.8 4
  55.0179 9516.2 17
  61.0106 12060 21
  65.0386 114795.9 209
  68.9971 13344 24
  69.0334 3809.2 6
  71.0127 15464.5 28
  79.0179 5598.3 10
  81.0335 3395.7 6
  93.0335 18176.4 33
  94.0414 6986.6 12
  97.0285 4423 8
  109.0285 310610.6 566
  110.0364 3754.3 6
  111.0441 254267.7 463
  122.0365 3489.1 6
  141.0006 2338.3 4
  156.9955 547833.8 999
  251.0372 27871.8 50
//