MassBank Record: PB000419



 Arginine; 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: PB000419
RECORD_TITLE: Arginine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02or-6900000000-98449aaa9836075e40a1 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 60.056 6660.718 665 70.066 10000.000 999 72.081 727.884 71 97.078 121.909 11 98.061 89.922 7 98.987 126.611 11 112.087 895.029 88 113.073 119.335 10 114.104 217.562 20 115.089 240.523 23 116.073 7999.005 798 130.097 2939.577 292 141.068 109.347 9 157.110 395.792 38 158.094 2475.589 246 175.120 7862.063 785 //