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MassBank Record: PS050202

N6-(L-1,3-dicarboxylpropyl)-L-lysine, L-saccharopine, epsilon-N-(L-glutar-2-yl)-L-lysine; LC-ESI-QQ; MS2

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

ACCESSION: PS050202
RECORD_TITLE: N6-(L-1,3-dicarboxylpropyl)-L-lysine, L-saccharopine, epsilon-N-(L-glutar-2-yl)-L-lysine; 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, S1634.
COMMENT: PRIMe compound in-house ID H0099
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$NAME: N6-(L-1,3-dicarboxylpropyl)-L-lysine
CH$NAME: L-saccharopine
CH$NAME: epsilon-N-(L-glutar-2-yl)-L-lysine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Saccharopine
CH$FORMULA: C11H20N2O6
CH$EXACT_MASS: 276.289
CH$SMILES: C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)
CH$LINK: CAS 997-68-2
CH$LINK: KEGG C00449
CH$LINK: PUBCHEM CID:160556
CH$LINK: INCHIKEY ZDGJAHTZVHVLOT-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 277.34

PK$SPLASH: splash10-0059-2390000000-5270e71bddcaa0b05e98
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  83.0 2861.0 43
  84.0 30019.0 450
  129.0 12041.0 180
  130.0 49155.0 737
  212.0 6415.0 96
  213.0 37675.0 565
  259.0 3216.0 48
  276.0 21048.0 315
  277.0 66670.0 999
  278.0 2798.0 42
//

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