ACCESSION: MSBNK-RIKEN-PR100277
RECORD_TITLE: L-Saccharopine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-Saccharopine
CH$NAME: epsilon-N-(L-glutar-2-yl)-L-lysine
CH$NAME: N6-(L-1,3-dicarboxylpropyl)-L-lysine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₁H₂₀N₂O₆
CH$EXACT_MASS: 276.13214
CH$SMILES: OC(=O)CCC(NCCCCC(N)C(O)=O)C(O)=O
CH$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)/t7-,8-/m0/s1
CH$LINK: CAS 997-68-2
CH$LINK: CHEMSPIDER 141086
CH$LINK: KAPPAVIEW KPC00957
CH$LINK: KEGG C00449
CH$LINK: KNAPSACK C00007227
CH$LINK: PUBCHEM CID:160556
CH$LINK: INCHIKEY ZDGJAHTZVHVLOT-YUMQZZPRSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 277.13993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9240000000-d841eea4ebc5da1106f7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0551 50.92 23
  84.0454 60.72 28
  84.0811 2169 999
  130.0867 589.6 272
  195.1143 81 37
  213.1243 487 224
  231.1346 50.4 23
  259.1291 307.9 142
  277.1399 396.1 182
//