ACCESSION: MSBNK-IPB_Halle-PB000433
RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 257
COMMENT: CONFIDENCE confident structure

CH$NAME: Citrulline
CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569
CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N
CH$LINK: KEGG C00327
CH$LINK: PUBCHEM CID:833

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0c00-2900000000-aaab7c0facde78c204d1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.067 5512.757 550
  86.061 93.424 8
  87.093 100.524 9
  96.046 46.329 3
  97.078 165.649 15
  113.071 8347.338 833
  114.055 1441.042 143
  115.087 1833.380 182
  116.073 1489.771 147
  130.099 87.447 7
  131.081 49.700 3
  133.096 98.940 8
  141.068 280.373 27
  142.050 193.641 18
  149.024 47.912 3
  159.078 10000.000 999
  176.106 183.680 17
//