MassBank Record: PB000459



 Asparagine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000459
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-5f73c78400ed518db436 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 43.019 548.544 53 44.050 651.919 64 45.043 159.250 14 46.030 683.130 67 60.045 245.269 23 70.030 1404.321 139 71.015 42.933 3 74.024 10000.000 999 79.056 44.608 3 87.056 454.760 44 88.040 131.389 12 91.055 104.593 9 98.027 59.376 4 99.010 130.171 12 105.071 164.883 15 116.036 112.358 10 //