ACCESSION: MSBNK-Antwerp_Univ-AN120831
RECORD_TITLE: Bisphenol S; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min

MS$FOCUSED_ION: BASE_PEAK 249.0235
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 149202.1
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$SPLASH: splash10-052f-9600000000-67be05a8e5f1251d24bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9628 O2S- 1 63.9624 6.26
  65.0408 C5H5- 1 65.0397 18.07
  92.0271 C6H4O- 1 92.0268 3.84
  93.0338 C6H5O- 1 93.0346 -8.8
  108.0217 C6H4O2- 1 108.0217 -0.05
  139.9933 C6H4O2S- 2 139.9937 -2.92
  155.9875 C6H4O3S- 2 155.9887 -7.25
  184.0532 C12H8O2- 1 184.053 1.26
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.9628 592.8 8
  65.0408 232 3
  92.0271 67153.8 999
  93.0338 3219.4 47
  108.0217 51649.3 768
  139.9933 375.3 5
  155.9875 231.9 3
  184.0532 1094.8 16
//