MassBank Record: SM808801



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


ACCESSION: SM808801
RECORD_TITLE: Diphenylsulfoxide; 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 8088

CH$NAME: Diphenylsulfoxide CH$NAME: Diphenyl sulfoxide CH$NAME: Benzenesulfinylbenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10OS CH$EXACT_MASS: 202.04524 CH$SMILES: O=S(C1=CC=CC=C1)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 945-51-7 CH$LINK: PUBCHEM CID:13679 CH$LINK: INCHIKEY JJHHIJFTHRNPIK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13090
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 9.390 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.0522 MS$FOCUSED_ION: PRECURSOR_M/Z 203.0525 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$SPLASH: splash10-0udi-0890000000-806ebe8da606e6c66b33 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.62 65.0388 C5H5+ 1 65.0386 2.74 77.0388 C6H5+ 1 77.0386 3.09 78.0464 C6H6+ 1 78.0464 -0.36 81.0335 C5H5O+ 1 81.0335 -0.19 94.0413 C6H6O+ 1 94.0413 -0.45 95.0491 C6H7O+ 1 95.0491 -0.45 97.0106 C5H5S+ 1 97.0106 -0.55 105.0447 C6H5N2+ 1 105.0447 -0.19 109.0106 C6H5S+ 1 109.0106 -0.58 110.0184 C6H6S+ 1 110.0185 -0.57 111.0263 C6H7S+ 1 111.0263 -0.28 125.0055 C6H5OS+ 1 125.0056 -0.56 126.0133 C6H6OS+ 1 126.0134 -0.91 141.0698 C11H9+ 1 141.0699 -0.37 142.0775 C11H10+ 1 142.0777 -1.28 147.0262 C9H7S+ 1 147.0263 -0.59 153.0697 C12H9+ 1 153.0699 -1.46 154.0775 C12H10+ 1 154.0777 -1.23 155.0855 C12H11+ 1 155.0855 -0.41 170.0725 C12H10O+ 1 170.0726 -0.73 171.0264 C11H7S+ 1 171.0263 0.57 175.0573 C11H11S+ 1 175.0576 -1.62 184.0339 C12H8S+ 1 184.0341 -0.96 185.0419 C12H9S+ 1 185.0419 -0.2 186.0497 C12H10S+ 1 186.0498 -0.42 203.0524 C12H11OS+ 1 203.0525 -0.69 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 53.0388 746105.1 2 65.0388 373410 1 77.0388 2518468.2 7 78.0464 3166422.2 9 81.0335 979875.7 2 94.0413 4324748 12 95.0491 1767318.9 5 97.0106 17066318 51 105.0447 518573.7 1 109.0106 21064208 62 110.0184 2020601.5 6 111.0263 629462.1 1 125.0055 92577016 276 126.0133 5131410 15 141.0698 343445.2 1 142.0775 649639.7 1 147.0262 1525316.1 4 153.0697 841092.4 2 154.0775 1956404.5 5 155.0855 2890324.8 8 170.0725 487272.2 1 171.0264 1155181.5 3 175.0573 346133.3 1 184.0339 686969.7 2 185.0419 28399058 84 186.0497 156862144 468 203.0524 334237408 999 //