ACCESSION: MSBNK-Antwerp_Univ-AN120829
RECORD_TITLE: Bisphenol S; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1498
AC$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 196129.82
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$SPLASH: splash10-0a4l-4900000000-a4b10e4f9fd22349fa0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.76
  92.027 C6H4O- 1 92.0268 2.25
  93.0332 C6H5O- 1 93.0346 -15.08
  95.0116 C5H3O2- 1 95.0139 -23.94
  108.0212 C6H4O2- 1 108.0217 -4.27
  119.049 C8H7O- 1 119.0502 -10.75
  123.9985 C6H4OS- 2 123.9988 -2.51
  139.9933 C6H4O2S- 2 139.9937 -2.96
  143.0505 C10H7O- 1 143.0502 1.61
  155.9883 C6H4O3S- 2 155.9887 -2.44
  156.0569 C11H8O- 1 156.0581 -7.41
  156.9957 C6H5O3S- 2 156.9965 -4.73
  157.0667 C11H9O- 1 157.0659 5.07
  158.0366 C10H6O2- 1 158.0373 -4.41
  184.053 C12H8O2- 1 184.053 -0.02
  185.0605 C12H9O2- 1 185.0608 -1.44
  249.0233 C12H9O4S- 1 249.0227 2.2
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.9624 433.8 4
  92.027 51765.2 578
  93.0332 2105.9 23
  95.0116 237.8 2
  108.0212 89344.6 999
  119.049 200.7 2
  123.9985 251.7 2
  139.9933 810.4 9
  143.0505 250.8 2
  155.9883 5833.8 65
  156.0569 297.1 3
  156.9957 411.6 4
  157.0667 464.1 5
  158.0366 273.7 3
  184.053 4161.3 46
  185.0605 897.6 10
  249.0233 6580.1 73
//