ACCESSION: MSBNK-Antwerp_Univ-AN120827
RECORD_TITLE: Bisphenol S; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1499
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min

MS$FOCUSED_ION: BASE_PEAK 249.0236
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 201233.53
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$SPLASH: splash10-052b-1980000000-6135a577401638238af8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9628 O2S- 1 63.9624 6.21
  92.0271 C6H4O- 1 92.0268 3.62
  93.0326 C6H5O- 1 93.0346 -21.7
  108.0219 C6H4O2- 1 108.0217 2.3
  117.0357 C8H5O- 2 117.0346 9.24
  139.994 C6H4O2S- 1 139.9937 1.54
  155.9888 C6H4O3S- 2 155.9887 1.05
  156.9933 C9HO3- 2 156.9931 0.99
  157.0668 C11H9O- 1 157.0659 5.93
  158.037 C10H6O2- 1 158.0373 -1.8
  184.0534 C12H8O2- 1 184.053 2.35
  185.0607 C12H9O2- 1 185.0608 -0.77
  249.0236 C12H9O4S- 1 249.0227 3.69
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9628 305.7 4
  92.0271 14707.3 199
  93.0326 491.6 6
  108.0219 52348 710
  117.0357 395 5
  139.994 538.9 7
  155.9888 16077.2 218
  156.9933 1410.8 19
  157.0668 375.6 5
  158.037 246.9 3
  184.0534 3303.7 44
  185.0607 3109.8 42
  249.0236 73576.4 999
//