ACCESSION: MSBNK-CASMI_2016-SM864401
RECORD_TITLE: Bisphenol S; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8644

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: 250.02998
CH$SMILES: Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.489 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.0371
MS$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 2.3.1

PK$SPLASH: splash10-0pb9-1940000000-f799cb2cf1ed8b34837d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 3.56
  65.0387 C5H5+ 1 65.0386 1.45
  68.9972 C3HO2+ 1 68.9971 0.98
  69.0336 C4H5O+ 1 69.0335 1.07
  71.0128 C3H3O2+ 1 71.0128 1.1
  79.0179 C5H3O+ 1 79.0178 0.73
  81.0335 C5H5O+ 1 81.0335 0.1
  93.0334 C6H5O+ 1 93.0335 -0.61
  94.0413 C6H6O+ 1 94.0413 -0.21
  97.0284 C5H5O2+ 1 97.0284 -0.52
  109.0284 C6H5O2+ 1 109.0284 -0.14
  110.0363 C6H6O2+ 1 110.0362 0.22
  111.0441 C6H7O2+ 1 111.0441 -0.05
  121.0396 C6H5N2O+ 1 121.0396 -0.1
  122.0367 C7H6O2+ 1 122.0362 3.5
  141.0002 C6H5O2S+ 1 141.0005 -1.87
  156.9954 C6H5O3S+ 1 156.9954 0.1
  251.0372 C12H11O4S+ 1 251.0373 -0.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.018 111682.5 5
  65.0387 3431704.2 158
  68.9972 195678.2 9
  69.0336 35146.4 1
  71.0128 252856 11
  79.0179 117491.3 5
  81.0335 142118.7 6
  93.0334 990067.6 45
  94.0413 151311.8 6
  97.0284 46956.6 2
  109.0284 6151293 283
  110.0363 142355 6
  111.0441 4983712 229
  121.0396 10003794 460
  122.0367 70211.1 3
  141.0002 47578.6 2
  156.9954 19819508 913
  251.0372 21682840 999
//