MassBank Record: PS018705

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S-(2-Amino-2-carboxyethyl)homocysteine, DL,DL-allo-Cystathionine, Cystathionine; LC-ESI-QQ; MS2
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: PS018705
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 50
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 223.24
PK$SPLASH: splash10-000i-9100000000-e7623bf44e0bc4495193 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 44.0 1868.0 34 56.0 9545.0 173 73.0 10330.0 187 87.0 16123.0 292 88.0 55227.0 999 133.0 4303.0 78 134.0 6432.0 116 190.0 1935.0 35 191.0 3531.0 64 //