ACCESSION: MSBNK-Antwerp_Univ-AN120830
RECORD_TITLE: Bisphenol S; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M-H]-
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1208
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol S
CH$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$SMILES: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
CH$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$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1491
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min

MS$FOCUSED_ION: BASE_PEAK 249.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 168034.57
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 3.1.1

PK$SPLASH: splash10-0a4l-8900000000-f8214fe0771c3652fbfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9632 O2S- 1 63.9624 12.29
  92.027 C6H4O- 1 92.0268 2.74
  93.0328 C6H5O- 1 93.0346 -19.48
  108.0217 C6H4O2- 1 108.0217 0.31
  117.0333 C8H5O- 1 117.0346 -10.7
  138.9864 C6H3O2S- 1 138.9859 3.25
  139.994 C6H4O2S- 1 139.9937 2.07
  145.0097 C12H- 2 145.0084 9.33
  155.9874 C6H4O3S- 2 155.9887 -7.82
  156.0568 C11H8O- 1 156.0581 -8.35
  156.9949 C6H5O3S- 2 156.9965 -10.25
  157.0658 C11H9O- 1 157.0659 -0.32
  184.053 C12H8O2- 1 184.053 0.34
  185.0576 C12H9O2- 1 185.0608 -17.36
  249.0223 C12H9O4S- 1 249.0227 -1.63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.9632 459.2 6
  92.027 62413.8 930
  93.0328 2899.1 43
  108.0217 67024.4 999
  117.0333 460.5 6
  138.9864 246.3 3
  139.994 806.9 12
  145.0097 259.3 3
  155.9874 1369.3 20
  156.0568 588.2 8
  156.9949 305 4
  157.0658 213.1 3
  184.053 1797.1 26
  185.0576 373.6 5
  249.0223 1286.1 19
//