MassBank Record: PB000455



 Aspartic acid; 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: PB000455
RECORD_TITLE: Aspartic acid; 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: 262
COMMENT: CONFIDENCE: confident structure

CH$NAME: Aspartic acid CH$NAME: 2-aminobutanedioic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H7NO4 CH$EXACT_MASS: 133.03751 CH$SMILES: C(C(C(=O)O)N)C(=O)O CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N CH$LINK: KEGG C00049 CH$LINK: PUBCHEM CID:424
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-9000000000-00a41f545dcd27bf413a PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 37.028 36.090 2 43.017 1638.132 162 44.049 55.895 4 46.028 1173.804 116 61.028 25.087 1 64.928 28.168 1 70.027 2681.220 267 74.023 10000.000 999 88.038 1474.407 146 106.072 63.818 5 //