ACCESSION: MSBNK-NAIST-KNA00156
RECORD_TITLE: L-Ornithine; LC-ESI-ITFT; MS2; m/z:265.19; 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$NAME: L-Ornithine
CH$NAME: (S)-2,5-Diaminovaleric acid
CH$NAME: (S)-2,5-Diaminopentanoic acid
CH$NAME: (S)-2,5-Diaminopentanoate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂N₂O₂
CH$EXACT_MASS: 132.08988
CH$SMILES: NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 70-26-8
CH$LINK: CHEBI 15729
CH$LINK: KEGG C00077
CH$LINK: KNAPSACK C00001384
CH$LINK: NIKKAJI J9.177D
CH$LINK: PUBCHEM 3377
CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID00883219

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 3.966092 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.154236
MS$FOCUSED_ION: PRECURSOR_M/Z 265.19

PK$SPLASH: splash10-001i-0900000000-7b130437d4e1ceea277b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  115.053391 228.159698 34
  116.077545 234.217621 35
  133.154236 6699.968750 999
  148.853241 3.545747 1
  156.241486 5.451441 1
  168.848129 5.124713 1
  177.357559 3.688133 1
  221.182968 4.849814 1
  223.163483 3.353354 1
  223.930756 12.757644 2
  234.999069 4.481236 1
  238.201950 10.364416 2
  246.479172 21.676311 3
  247.234070 137.315002 20
  250.398026 4.003600 1
  265.259918 6.155567 1
//