ACCESSION: MSBNK-UFZ-UF424002
RECORD_TITLE: Bisphenol S; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4240

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$SMILES: OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.349 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1324
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-3900000000-ee14f1eb0cee7af6af2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0333 C5H5O+ 1 81.0335 -2.75
  93.0332 C6H5O+ 1 93.0335 -2.96
  94.041 C6H6O+ 1 94.0413 -3.24
  109.0281 C6H5O2+ 1 109.0284 -2.66
  110.0359 C6H6O2+ 1 110.0362 -2.73
  111.0437 C6H7O2+ 1 111.0441 -3.21
  121.0393 C6H5N2O+ 1 121.0396 -2.96
  122.0365 C7H6O2+ 1 122.0362 2.06
  141.0002 C6H5O2S+ 1 141.0005 -2.04
  142.0081 C6H6O2S+ 1 142.0083 -1.2
  156.9951 C6H5O3S+ 1 156.9954 -1.78
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0333 174161.5 66
  93.0332 967481.3 371
  94.041 200449.6 77
  109.0281 834256.4 320
  110.0359 52525.2 20
  111.0437 363927.4 139
  121.0393 2598878.8 999
  122.0365 13547.3 5
  141.0002 58083.7 22
  142.0081 6069.2 2
  156.9951 43597.5 16
//