MassBank Record: PB000458



 Asparagine; 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: PB000458
RECORD_TITLE: Asparagine; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-778e23e419696650a762 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 43.019 139.114 12 44.050 295.856 28 46.030 418.047 40 60.045 105.129 9 70.030 626.190 61 74.024 10000.000 999 87.056 3264.282 325 88.041 913.866 90 98.026 91.662 8 99.010 89.123 7 105.073 163.299 15 116.036 910.693 90 133.063 433.207 42 //