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MassBank Record: MSBNK-CASMI_2016-SM808801

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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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