ACCESSION: MSBNK-KWR-KW108602
RECORD_TITLE: 4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0a4i-0900000000-24d0b06488f43a58f1d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.8
  81.0339 C5H5O+ 1 81.0335 4.73
  93.0334 C6H5O+ 1 93.0335 -0.47
  109.0284 C6H5O2+ 1 109.0284 -0.22
  111.0441 C6H7O2+ 1 111.0441 0.38
  121.0397 C6H5N2O+ 1 121.0396 0.34
  156.9954 C6H5O3S+ 1 156.9954 0.2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  65.0385 43436.5 9
  81.0339 7087.1 1
  93.0334 77751.6 17
  109.0284 403665.2 90
  111.0441 10357.7 2
  121.0397 312342.4 69
  156.9954 4480061 999
//