ACCESSION: MSBNK-UFZ-UF424001
RECORD_TITLE: Bisphenol S; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-05fr-1900000000-10b0d113b416fbc2a1c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0334 C5H5O+ 1 81.0335 -1.06
  93.0333 C6H5O+ 1 93.0335 -1.65
  94.0412 C6H6O+ 1 94.0413 -1.46
  109.0283 C6H5O2+ 1 109.0284 -1.26
  110.036 C6H6O2+ 1 110.0362 -1.69
  111.0439 C6H7O2+ 1 111.0441 -1.7
  121.0394 C6H5N2O+ 1 121.0396 -1.83
  122.0365 C7H6O2+ 1 122.0362 2.12
  141.0003 C6H5O2S+ 1 141.0005 -1.06
  142.0081 C6H6O2S+ 1 142.0083 -1.41
  156.9952 C6H5O3S+ 1 156.9954 -1.1
  251.0371 C12H11O4S+ 1 251.0373 -0.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0334 43919.2 13
  93.0333 610634.8 183
  94.0412 41459.8 12
  109.0283 1096747 328
  110.036 12593 3
  111.0439 217631.2 65
  121.0394 3331294.8 999
  122.0365 23640 7
  141.0003 22209 6
  142.0081 9162.8 2
  156.9952 1126091.2 337
  251.0371 73269.9 21
//