MassBank Record: SM864456



 Bisphenol S; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM864456
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 7.493 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.0226 MS$FOCUSED_ION: PRECURSOR_M/Z 249.0227 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$SPLASH: splash10-0002-0190000000-2daa3fd7bc4e516c6783 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 155.9887 C6H4O3S- 1 155.9887 0.19 184.0534 C12H8O2- 1 184.053 2.43 185.0613 C12H9O2- 1 185.0608 2.8 249.0229 C12H9O4S- 1 249.0227 0.62 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 155.9887 55092.9 87 184.0534 8992 14 185.0613 9985.9 15 249.0229 626098 999 //