ACCESSION: MSBNK-NAIST-KNA00440
RECORD_TITLE: L-Citrulline; LC-ESI-ITFT; MS2; m/z:159.08; 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 4.865177 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 115.019852
MS$FOCUSED_ION: PRECURSOR_M/Z 159.08

PK$SPLASH: splash10-014i-3900000000-6177a284fdea5a3f1306
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  69.942619 7749.554199 557
  71.979507 33.498020 2
  74.111168 9.172441 1
  85.995094 18.550850 1
  86.995987 247.879913 18
  97.059998 1322.749756 95
  97.970062 68.905571 5
  107.075485 39.108780 3
  113.059845 7805.597168 561
  114.076202 2193.030762 158
  115.019852 13892.857422 999
  116.053452 524.560242 38
  116.969025 91.059380 7
  117.955200 38.464520 3
  131.003769 222.227325 16
  141.005569 2111.407959 152
  142.037048 339.970428 24
  144.046555 48.744572 4
//