MassBank Record: KO002531

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L-Citrulline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002531
RECORD_TITLE: L-Citrulline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C013

CH$NAME: Citrulline
CH$NAME: L-Citrulline
CH$NAME: 2-Amino-5-ureidovaleric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13N3O3
CH$EXACT_MASS: 175.0956899999999905048753134906291961669921875
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$LINK: COMPTOX DTXSID80883373
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-BYPYZUCNSA-N
CH$LINK: KEGG C00327
CH$LINK: NIKKAJI J5.711H
CH$LINK: PUBCHEM SID:3621

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-603badf565140abcd117
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  40.800 39604.0 3
  43.000 247525.0 20
  53.100 34653.5 3
  61.200 39604.0 3
  65.700 19802.0 2
  68.200 475248.0 38
  68.900 29703.0 2
  70.000 12529715.5 999
  71.800 14851.5 1
  73.900 34653.5 3
  81.200 14851.5 1
  86.300 143564.5 11
  91.900 44554.5 4
  92.300 34653.5 3
  96.500 34653.5 3
  117.500 19802.0 2
  130.000 14851.5 1
  133.300 24752.5 2
//