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MassBank Record: PS066503

S-(beta-Amino-beta-carboxyethyl)homocysteine, L(+)-Cystathionine, (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine; LC-ESI-QQ; MS2

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

ACCESSION: PS066503
RECORD_TITLE: S-(beta-Amino-beta-carboxyethyl)homocysteine, L(+)-Cystathionine, (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine; 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, 037-19521.
COMMENT: PRIMe compound in-house ID S0053
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$NAME: S-(beta-Amino-beta-carboxyethyl)homocysteine
CH$NAME: L(+)-Cystathionine
CH$NAME: (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
CH$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$LINK: CAS 56-88-2
CH$LINK: KEGG C02291
CH$LINK: PUBCHEM CID:439258
CH$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 30

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

PK$SPLASH: splash10-0019-9620000000-29355be209af669338d3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0 7953.0 83
  56.0 21346.0 222
  87.0 30412.0 316
  88.0 96052.0 999
  132.0 4554.0 47
  133.0 23908.0 249
  134.0 84507.0 879
  135.0 4269.0 44
  206.0 4357.0 45
  207.0 23200.0 241
  222.0 5379.0 56
  223.0 3814.0 40
//

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