ACCESSION: MSBNK-IPB_Halle-PB000435
RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9200000000-d7e01c5e4b59d200d770
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68.051 77.239 6
  70.066 10000.000 999
  71.056 96.642 8
  86.061 233.467 22
  96.046 99.546 8
  113.071 2231.322 222
  114.055 344.148 33
  115.088 74.818 6
  116.073 179.988 16
  159.078 91.018 8
//