ACCESSION: MSBNK-CASMI_2016-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, 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 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
CH$LINK: COMPTOX
DTXSID0022141
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.390 min
AC$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
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