MassBank Record: PB000433



 Citrulline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //