ACCESSION: MSBNK-NAIST-KNA00070
RECORD_TITLE: L-(+)-Lysine; LC-ESI-ITFT; MS2; m/z:130.09; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Lysine
CH$NAME: Lysine acid
CH$NAME: 2,6-Diaminohexanoic acid
CH$NAME: L-(+)-Lysine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₄N₂O₂
CH$EXACT_MASS: 146.10553
CH$SMILES: NCCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
CH$LINK: CAS 56-87-1
CH$LINK: CHEBI 18019
CH$LINK: KEGG C00047
CH$LINK: KNAPSACK C00001378
CH$LINK: NIKKAJI J9.176F
CH$LINK: PUBCHEM 3349
CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID6023232

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.920695 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 83.947678
MS$FOCUSED_ION: PRECURSOR_M/Z 130.09

PK$SPLASH: splash10-001i-9000000000-035035ecfa084671479b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  74.036102 19.478025 1
  83.947678 33077.765625 999
  84.954651 123.247070 4
  85.975784 84.004440 3
  88.763710 38.354778 1
  100.961411 18.858883 1
  101.974533 92.516129 3
  112.064987 158.673950 5
  113.007813 23.062344 1
//