ACCESSION: MSBNK-NAIST-KNA00563
RECORD_TITLE: L-Ornithine; LC-ESI-ITFT; MS2; m/z:131.08; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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 NEGATIVE
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 3.974668 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 112.934296
MS$FOCUSED_ION: PRECURSOR_M/Z 131.08

PK$SPLASH: splash10-03di-0900000000-a612df8df5f8ba1ff7f3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
112.934296 31.029182 999
113.999084 4.508097 145
//