ACCESSION: MSBNK-NAIST-KNA00565
RECORD_TITLE: L-Ornithine; LC-ESI-ITFT; MS2; m/z:287.13; 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 3.978990 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 269.224182
MS$FOCUSED_ION: PRECURSOR_M/Z 287.13

PK$SPLASH: splash10-01di-0490000000-1b137b937beb110d2e4b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  114.054443 6.178392 20
  131.157593 5.151329 17
  171.979095 6.180832 20
  173.100250 233.332855 771
  183.030884 5.050552 17
  203.191345 6.180164 20
  229.102448 213.501862 706
  241.023804 13.660440 45
  252.013672 6.181998 20
  269.224182 302.232178 999
  270.255768 29.391174 97
//