MassBank Record: SM864401



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


ACCESSION: 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, 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //