ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER
29117
CH$LINK: COMPTOX
DTXSID6041892
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 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
//
