MassBank Record: PB000434



 Citrulline; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //