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MassBank Record: PS018704

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)

ACCESSION: PS018704
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 40

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

PK$SPLASH: splash10-000i-9400000000-1343784fc80f2adbc6ad
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0 8164.0 139
  73.0 3703.0 63
  87.0 15994.0 273
  88.0 58628.0 999
  132.0 3353.0 57
  133.0 13449.0 229
  134.0 18204.0 310
  190.0 4096.0 70
  191.0 8029.0 137
  206.0 1818.0 31
  207.0 3769.0 64
//

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