MassBank Record: PB000460



 Asparagine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000460
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-900d84080b7c4de3804c PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 37.029 104.832 9 42.034 266.845 25 43.019 3013.438 300 44.050 2587.439 257 45.043 484.132 47 46.030 1458.115 144 53.004 380.253 37 55.020 118.174 10 55.055 80.053 7 60.046 648.051 63 65.042 157.248 14 70.030 2742.781 273 71.013 168.684 15 74.024 10000.000 999 77.039 449.824 43 79.056 222.053 21 87.058 139.140 12 88.040 95.302 8 91.055 398.361 38 99.012 150.577 14 103.056 75.288 6 105.071 218.241 20 115.055 70.523 6 //