ACCESSION: MSBNK-RIKEN_ReSpect-PS018702
RECORD_TITLE: S-(2-Amino-2-carboxyethyl)homocysteine, DL,DL-allo-Cystathionine, Cystathionine; 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 SIGMA, C3633.
COMMENT: PRIMe compound in-house ID 187
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$NAME: S-(2-Amino-2-carboxyethyl)homocysteine
CH$NAME: DL,DL-allo-Cystathionine
CH$NAME: Cystathionine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Homocysteine
CH$FORMULA: C₇H₁₄N₂O₄S
CH$EXACT_MASS: 222.264
CH$SMILES: C(CSCC(C(=O)O)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CAS 535-34-2
CH$LINK: KEGG C00542
CH$LINK: PUBCHEM CID:834
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 223.24

PK$SPLASH: splash10-001i-1940000000-ce6e557e2cb3eae6dc54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0 17284.0 171
  87.0 4346.0 43
  88.0 6532.0 65
  133.0 25979.0 257
  134.0 100871.0 999
  206.0 4337.0 43
  207.0 29345.0 291
  222.0 8401.0 83
  223.0 27268.0 270
//