MassBank Record: PB000432



 Citrulline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000432
RECORD_TITLE: Citrulline; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-c800e48d8d5133420e1f PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.067 416.314 40 113.071 1020.930 101 114.055 149.915 13 115.087 543.473 53 116.073 277.446 26 130.097 140.582 13 133.097 135.171 12 141.068 77.642 6 158.093 42.992 3 159.078 10000.000 999 176.106 1674.300 166 //