MassBank Record: PB000435



 Citrulline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //