ACCESSION: MSBNK-RIKEN_ReSpect-PS050206
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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 277.34

PK$SPLASH: splash10-001i-9000000000-f5325e7fe89604a1610f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  42.0 3161.0 33
  55.0 6829.0 72
  56.0 15663.0 165
  83.0 45212.0 475
  84.0 95093.0 999
  85.0 4070.0 43
//