ACCESSION: MSBNK-NAIST-KNA00442
RECORD_TITLE: L-Citrulline; LC-ESI-ITFT; MS2; m/z:351.20; POS
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$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$NAME: Citrulline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: NC(=O)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
CH$LINK: CAS 372-75-8
CH$LINK: CHEBI 16349
CH$LINK: KEGG C00327
CH$LINK: KNAPSACK C00001348
CH$LINK: NIKKAJI J5.711H
CH$LINK: PUBCHEM 3621
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID80883373

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 4.868695 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 176.099274
MS$FOCUSED_ION: PRECURSOR_M/Z 351.20

PK$SPLASH: splash10-004i-0900000000-ada57cdc73bda93be483
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  113.178055 99.468971 3
  114.162033 16.095139 1
  115.110176 221.490967 8
  116.089241 25.014648 1
  140.915909 18.242088 1
  158.127655 73.801872 3
  159.185181 4260.644531 149
  176.099274 28644.601563 999
//