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MassBank Record: KO004197

Trimethylsulfonium; LC-ESI-QQ; MS2; CE:20 V; M+

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

ACCESSION: KO004197
RECORD_TITLE: Trimethylsulfonium; LC-ESI-QQ; MS2; CE:20 V; M+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T058

CH$NAME: Trimethylsulfonium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H9S+
CH$EXACT_MASS: 77.04250
CH$SMILES: C[S+1](C)C
CH$IUPAC: InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
CH$LINK: CAS 676-84-6
CH$LINK: CHEBI 17434
CH$LINK: KEGG C01008
CH$LINK: NIKKAJI J257.549C
CH$LINK: PUBCHEM SID:4253
CH$LINK: INCHIKEY NRZWQKGABZFFKE-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 77
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-01t9-9000000000-7b8411dba0db9cd43f7d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.900 74257.5 1
  43.000 128713.0 1
  46.000 945545.5 9
  47.000 1470298.5 14
  60.100 1653467.0 16
  61.100 7054462.5 68
  62.100 90069397.0 874
  67.400 74257.5 1
  75.600 29703.0 1
  77.000 102910994.0 999
  84.900 9901.0 1
  99.000 19802.0 1
  282.600 9901.0 1
//

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