MassBank Record: PB000453



 Aspartic acid; 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: PB000453
RECORD_TITLE: Aspartic acid; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0079-9300000000-39d63d0ff6bf5fe99557 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 43.018 89.142 7 46.028 610.067 60 70.027 436.068 42 74.023 8521.225 851 88.037 10000.000 999 116.034 3693.188 368 134.043 3202.691 319 //