ACCESSION: MSBNK-LCSB-LU055155
RECORD_TITLE: 4,4`-Sulfonyldiphenol; LC-ESI-QFT; MS2; CE: 75; 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 3402
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3400
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 15766623.68359
MS$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$SPLASH: splash10-0a4i-1900000000-580d53b483b41a5b2058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.42
67.0191 C4H3O- 1 67.0189 1.93
68.9982 C3HO2- 1 68.9982 -0.71
69.0346 C4H5O- 1 69.0346 0.38
71.0138 C3H3O2- 1 71.0139 -0.76
79.0189 C5H3O- 1 79.0189 -0.88
79.9574 O3S- 1 79.9574 0.3
82.006 C4H2O2- 1 82.006 -0.13
92.0268 C6H4O- 1 92.0268 0.51
93.0346 C6H5O- 1 93.0346 0.28
95.0139 C5H3O2- 1 95.0139 0.23
97.0295 C5H5O2- 1 97.0295 -0.45
106.0061 C6H2O2- 1 106.006 0.91
108.0217 C6H4O2- 1 108.0217 -0.19
109.0293 C6H5O2- 1 109.0295 -1.69
117.0347 C8H5O- 1 117.0346 1.23
123.0088 C6H3O3- 1 123.0088 0.21
136.0165 C7H4O3- 1 136.0166 -0.67
138.9858 C6H3O2S- 1 138.9859 -0.65
139.9939 C6H4O2S- 1 139.9937 0.79
143.0502 C10H7O- 1 143.0502 -0.51
155.9887 C6H4O3S- 1 155.9887 0.36
156.0583 C11H8O- 1 156.0581 1.41
156.9964 C6H5O3S- 1 156.9965 -0.6
184.053 C12H8O2- 1 184.053 -0.12
185.0607 C12H9O2- 1 185.0608 -0.6
249.0226 C12H9O4S- 1 249.0227 -0.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
63.9624 34706 6
67.0191 6595.5 1
68.9982 18306.2 3
69.0346 13274.1 2
71.0138 7389.9 1
79.0189 5970.4 1
79.9574 65894.2 11
82.006 23075.7 4
92.0268 47677.6 8
93.0346 112185.8 20
95.0139 571988.1 102
97.0295 9055.4 1
106.0061 30306.5 5
108.0217 5570268.5 999
109.0293 13927.5 2
117.0347 17677.5 3
123.0088 74702.7 13
136.0165 5676.5 1
138.9858 8510.4 1
139.9939 20754 3
143.0502 9227.1 1
155.9887 37203.4 6
156.0583 21816.9 3
156.9964 23993.7 4
184.053 131560.9 23
185.0607 10737.9 1
249.0226 19749.2 3
//
