MassBank Record: PB000457



 Asparagine; 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: PB000457
RECORD_TITLE: Asparagine; 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: 263
COMMENT: CONFIDENCE: confident structure

CH$NAME: Asparagine CH$NAME: 2,4-diamino-4-oxobutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H8N2O3 CH$EXACT_MASS: 132.05349 CH$SMILES: C(C(C(=O)O)N)C(=O)N CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N CH$LINK: KEGG C00152 CH$LINK: PUBCHEM CID:236
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: splash10-0080-9400000000-e663d413844b4139bd52 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 44.050 135.603 12 46.030 341.246 33 60.045 63.180 5 70.030 210.884 20 74.024 7382.098 737 87.056 10000.000 999 88.041 2867.285 285 98.026 112.160 10 105.071 110.731 10 116.036 3236.166 322 133.061 6821.105 681 //