MassBank Record: KO004199

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Trimethylsulfonium; LC-ESI-QQ; MS2; CE:40 V; M+

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

ACCESSION: KO004199
RECORD_TITLE: Trimethylsulfonium; LC-ESI-QQ; MS2; CE:40 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: 77.0425000000000039790393202565610408782958984375
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$LINK: INCHIKEY NRZWQKGABZFFKE-UHFFFAOYSA-N
CH$LINK: KEGG C01008
CH$LINK: NIKKAJI J257.549C
CH$LINK: PUBCHEM SID:4253

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 40 V

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

PK$SPLASH: splash10-01ot-9000000000-4a7bf45ec1f8b43e298f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  35.200 94059.5 13
  38.300 9901.0 1
  41.200 29703.0 4
  42.200 24752.5 3
  43.100 89109.0 12
  45.100 1396041.0 192
  46.000 1277229.0 176
  47.000 6306937.0 869
  58.300 24752.5 3
  61.000 1262377.5 174
  62.000 7247532.0 999
  73.300 24752.5 3
  77.200 1044555.5 144
  85.200 24752.5 3
//