MassBank Record: MSBNK-Keio_Univ-KO004196
ACCESSION: MSBNK-Keio_Univ-KO004196
RECORD_TITLE: Trimethylsulfonium; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 77
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-004i-9000000000-cd2a65760dfa79acdb87
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
35.700 64356.5 1
41.100 3569310.5 8
59.300 762377.0 2
60.200 7821790.0 17
60.900 420792.5 1
61.900 3896043.5 9
77.000 449005399.5 999
78.900 84158.5 1
92.600 24752.5 1
//