MassBank Record: KW108603



 4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW108603
RECORD_TITLE: 4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1086

CH$NAME: 4,4`-sulphonyldiphenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O4S CH$EXACT_MASS: 250.0300 CH$SMILES: Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2 CH$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 CH$LINK: COMPTOX DTXSID3022409
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.889 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0373 MS$FOCUSED_ION: PRECURSOR_M/Z 251.0373 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0a4i-0900000000-b2ccaaad62032e6e4001 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.32 81.0335 C5H5O+ 1 81.0335 -0.07 93.0335 C6H5O+ 1 93.0335 0.1 109.0284 C6H5O2+ 1 109.0284 -0.01 111.0442 C6H7O2+ 1 111.0441 1.13 121.0396 C6H5N2O+ 1 121.0396 -0.04 156.9954 C6H5O3S+ 1 156.9954 0.29 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0386 38947.2 9 81.0335 8963.8 2 93.0335 63110.2 14 109.0284 382155.6 90 111.0442 7866 1 121.0396 302456 71 156.9954 4204957 999 //

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