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MassBank Record: KO004198

Trimethylsulfonium; LC-ESI-QQ; MS2; CE:30 V; M+

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

ACCESSION: KO004198
RECORD_TITLE: Trimethylsulfonium; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03di-9000000000-f319061b5faa9403f742
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  15.200 34653.5 1
  34.400 39604.0 1
  40.400 29703.0 1
  40.900 34653.5 1
  43.000 287129.0 8
  45.000 202970.5 5
  46.000 2500002.5 67
  47.000 8133671.5 219
  60.000 168317.0 5
  61.100 3232676.5 87
  62.100 37148552.0 999
  77.100 9485158.0 255
  136.100 29703.0 1
  147.600 19802.0 1
  290.100 34653.5 1
//

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