ACCESSION: MSBNK-LCSB-LU055156
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 3420
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3416
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13.529 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 12413957.92236
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$SPLASH: splash10-0a4i-1900000000-485e2332acf21940f68e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.92
  63.9624 O2S- 1 63.9624 0
  67.0189 C4H3O- 1 67.0189 -1.15
  68.9982 C3HO2- 1 68.9982 0.07
  69.0347 C4H5O- 1 69.0346 1.26
  71.0138 C3H3O2- 1 71.0139 -1.3
  72.9931 C2HO3- 1 72.9931 0.22
  79.0188 C5H3O- 1 79.0189 -2.03
  79.9574 O3S- 1 79.9574 0.68
  79.9904 C4O2- 1 79.9904 -0.2
  80.9981 C4HO2- 1 80.9982 -0.69
  82.006 C4H2O2- 1 82.006 -0.22
  89.0397 C7H5- 1 89.0397 0.52
  92.0267 C6H4O- 1 92.0268 -0.24
  93.0346 C6H5O- 1 93.0346 -0.05
  95.0139 C5H3O2- 1 95.0139 0.07
  97.0295 C5H5O2- 1 97.0295 -0.3
  98.0009 C4H2O3- 1 98.0009 -0.21
  106.0061 C6H2O2- 1 106.006 0.4
  108.0217 C6H4O2- 1 108.0217 -0.05
  109.0294 C6H5O2- 1 109.0295 -0.57
  117.0346 C8H5O- 1 117.0346 0.38
  123.0088 C6H3O3- 1 123.0088 0.15
  136.0165 C7H4O3- 1 136.0166 -0.33
  138.9861 C6H3O2S- 1 138.9859 1.54
  139.9941 C6H4O2S- 1 139.9937 2.86
  143.0498 C10H7O- 1 143.0502 -3.39
  156.058 C11H8O- 1 156.0581 -0.15
  156.9967 C6H5O3S- 1 156.9965 1.54
  183.0451 C12H7O2- 1 183.0452 -0.22
  184.0531 C12H8O2- 1 184.053 0.79
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0032 3029.1 1
  63.9624 39338.3 14
  67.0189 3494.1 1
  68.9982 15098.1 5
  69.0347 11832.2 4
  71.0138 9404.8 3
  72.9931 6783 2
  79.0188 3485.5 1
  79.9574 6731.7 2
  79.9904 5114.8 1
  80.9981 4370.3 1
  82.006 13416.9 4
  89.0397 2897.2 1
  92.0267 23810.2 8
  93.0346 83282.3 30
  95.0139 371846.1 137
  97.0295 6644.8 2
  98.0009 2955.7 1
  106.0061 19089.1 7
  108.0217 2697146.5 999
  109.0294 5948.8 2
  117.0346 7503.1 2
  123.0088 43393.3 16
  136.0165 2914.5 1
  138.9861 3306.4 1
  139.9941 9770.4 3
  143.0498 3172.8 1
  156.058 6595.9 2
  156.9967 4013.2 1
  183.0451 2998.4 1
  184.0531 17782.8 6
//