MassBank Record: KW108604



 4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW108604
RECORD_TITLE: 4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 65 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS AC$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$SPLASH: splash10-0a4i-0900000000-88cf7aa1538544da195c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.27 81.0335 C5H5O+ 1 81.0335 0.4 93.0335 C6H5O+ 1 93.0335 0.18 109.0284 C6H5O2+ 1 109.0284 -0.01 111.044 C6H7O2+ 1 111.0441 -0.24 121.0396 C6H5N2O+ 1 121.0396 0.03 156.9955 C6H5O3S+ 1 156.9954 0.49 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0386 41084.5 10 81.0335 5232.3 1 93.0335 61989.1 16 109.0284 336094.6 88 111.044 10035.7 2 121.0396 284610.8 74 156.9955 3798691.8 999 //