ACCESSION: MSBNK-RIKEN_ReSpect-PS123801
RECORD_TITLE: L-Ethionine, Eth, L-2-Amino-4-(ethylthio)butyric acid, S-ethyl-L-homocysteine, Et-homoCys; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 050-00321.
COMMENT: PRIMe compound in-house ID V0112
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: L-Ethionine
CH$NAME: Eth
CH$NAME: L-2-Amino-4-(ethylthio)butyric acid
CH$NAME: S-ethyl-L-homocysteine
CH$NAME: Et-homoCys
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Ethionine
CH$FORMULA: C₆H₁₃NO₂S
CH$EXACT_MASS: 163.24
CH$SMILES: CCSCCC(C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 13073-35-3
CH$LINK: KEGG C11227
CH$LINK: PUBCHEM CID:25674
CH$LINK: INCHIKEY GGLZPLKKBSSKCX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 164.17

PK$SPLASH: splash10-03di-0900000000-9d287e712e5d3735d996
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  118.0 191518.0 146
  147.0 298844.0 227
  164.0 1314249.0 999
//