ACCESSION: MSBNK-RIKEN_ReSpect-PS123803
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 30

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

PK$SPLASH: splash10-0adi-9100000000-8ce59370f91dd71065f3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  28.0 4791.0 52
  29.0 4247.0 46
  47.0 3888.0 42
  55.0 18091.0 195
  56.0 91705.0 990
  73.0 13962.0 151
  74.0 48553.0 524
  75.0 92496.0 999
  84.0 4538.0 49
  101.0 8280.0 89
  102.0 17027.0 184
  117.0 5221.0 56
  118.0 12772.0 138
  147.0 4614.0 50
  163.0 4795.0 52
  164.0 4935.0 53
//