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MassBank Record: KO004200

Trimethylsulfonium; LC-ESI-QQ; MS2; CE:50 V; M+

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

ACCESSION: KO004200
RECORD_TITLE: Trimethylsulfonium; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0002-9000000000-4005313e4eb54519b52e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.800 49505.0 23
  44.100 34653.5 16
  45.200 1623764.0 741
  46.000 519802.5 237
  47.000 2188121.0 999
  61.100 376238.0 172
  62.100 816832.5 373
  71.200 14851.5 7
  73.800 9901.0 5
  76.100 29703.0 14
  76.900 69307.0 32
  78.300 24752.5 11
  83.100 19802.0 9
  255.200 14851.5 7
//

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