ACCESSION: MSBNK-IPB_Halle-PB000434
RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0229-8900000000-5d67f9e4981d705aee40
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.051 44.823 3
  70.067 10000.000 999
  71.054 80.965 7
  74.024 18.973 0
  84.045 42.580 3
  86.060 272.549 26
  87.093 38.190 2
  88.076 38.434 2
  96.046 129.983 11
  97.076 89.500 7
  98.061 49.993 3
  99.045 26.777 1
  113.071 6954.547 694
  114.055 1118.584 110
  115.087 543.002 53
  116.073 784.189 77
  141.066 75.551 6
  142.050 86.428 7
  149.023 34.093 2
  159.078 1414.545 140
//