MassBank Record: PB000420



 Arginine; 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: PB000420
RECORD_TITLE: Arginine; 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: 254
COMMENT: CONFIDENCE: confident structure

CH$NAME: Arginine CH$NAME: 2-amino-5-(diaminomethylideneamino)pentanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C6H14N4O2 CH$EXACT_MASS: 174.11168 CH$SMILES: C(CC(C(=O)O)N)CN=C(N)N CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N CH$LINK: KEGG C00062 CH$LINK: PUBCHEM CID:232
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: splash10-00di-9200000000-c4aafb1a16b33b3ac690 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 60.057 3185.358 317 70.066 10000.000 999 71.051 169.949 15 72.081 486.220 47 112.087 367.108 35 116.073 2233.184 222 130.097 1142.874 113 158.094 331.419 32 175.120 409.288 39 //