MassBank Record: SM808701



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

ACCESSION: SM808701
RECORD_TITLE: Diphenylsulfone; 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 8087

CH$NAME: Diphenylsulfone CH$NAME: Diphenyl sulfone CH$NAME: Benzenesulfonylbenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O2S CH$EXACT_MASS: 218.04015 CH$SMILES: O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 127-63-9 CH$LINK: CHEBI 78360 CH$LINK: PUBCHEM CID:31386 CH$LINK: INCHIKEY KZTYYGOKRVBIMI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29117
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.673 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 219.0474 MS$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: splash10-014m-9870000000-3dcd1382591f7017d96f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0153 C4H2+ 1 50.0151 4.32 51.0232 C4H3+ 1 51.0229 4.42 53.0388 C4H5+ 1 53.0386 3.98 55.018 C3H3O+ 1 55.0178 3.49 68.9971 C3HO2+ 1 68.9971 0.53 77.0386 C6H5+ 1 77.0386 0.12 78.0464 C6H6+ 1 78.0464 0.03 79.0543 C6H7+ 1 79.0542 1.49 81.0335 C5H5O+ 1 81.0335 -0.09 81.0699 C6H9+ 1 81.0699 0.37 94.0413 C6H6O+ 1 94.0413 -0.04 95.0491 C6H7O+ 1 95.0491 -0.12 97.0106 C5H5S+ 1 97.0106 -0.32 105.0447 C6H5N2+ 1 105.0447 -0.05 106.0418 C7H6O+ 1 106.0413 4.51 107.0493 C7H7O+ 1 107.0491 1.41 109.0648 C7H9O+ 1 109.0648 0 125.0055 C6H5OS+ 1 125.0056 -0.19 126.0132 C6H6OS+ 1 126.0134 -1.09 141.0004 C6H5O2S+ 1 141.0005 -0.57 149.0238 C8H5O3+ 1 149.0233 3.06 159.0115 C6H7O3S+ 1 159.011 2.92 173.0266 C7H9O3S+ 1 173.0267 -0.55 219.0475 C12H11O2S+ 1 219.0474 0.11 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 50.0153 93316.4 6 51.0232 268236.2 19 53.0388 2955890 219 55.018 152014.7 11 68.9971 17200.3 1 77.0386 2494982.2 185 78.0464 170487.2 12 79.0543 16868.5 1 81.0335 410211.7 30 81.0699 75759.1 5 94.0413 511404.6 38 95.0491 8221462.5 611 97.0106 144628.1 10 105.0447 2585016.2 192 106.0418 18859.1 1 107.0493 17166.6 1 109.0648 131732.8 9 125.0055 199981.8 14 126.0132 50659.8 3 141.0004 11352281 844 149.0238 19101.4 1 159.0115 18595.2 1 173.0266 47372.8 3 219.0475 13436587 999 //