ACCESSION: MSBNK-Athens_Univ-AU237062
RECORD_TITLE: Bisphenol S; LC-ESI-QTOF; MS2; CE: Ramp 22.0-32.9 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2370

CH$NAME: Bisphenol S
CH$NAME: Phenol, 4,4`-sulfonylbis-
CH$NAME: 4-(4-hydroxyphenyl)sulfonylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O₄S
CH$EXACT_MASS: 250.0299798
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
CH$LINK: COMPTOX DTXSID3022409

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-32.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.251 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0131
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0002-1590000000-6a492eaee1245ee63859
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9558 O3S- 1 79.9574 -19.85
  92.0259 C6H4O- 1 92.0268 -9.34
  108.0205 C6H4O2- 1 108.0217 -10.56
  155.9887 C6H4O3S- 2 155.9887 0.3
  156.9935 C9HO3- 2 156.9931 2.34
  184.0527 C12H8O2- 1 184.053 -1.54
  185.06 C12H9O2- 1 185.0608 -4.59
  249.0222 C12H9O4S- 1 249.0227 -2.17
  250.0247 C11[13]CH9O4S- 1 250.0255 -3.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.9558 2868 181
  92.0259 552 34
  108.0205 5312 335
  155.9887 2216 139
  156.9935 332 20
  184.0527 1708 107
  185.06 908 57
  249.0222 15816 999
  250.0247 2136 134
//