MassBank Record: PB000387



 Alanine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000387
RECORD_TITLE: Alanine; LC-ESI-QTOF; MS2; CE:10 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: 245
COMMENT: CONFIDENCE: confident structure

CH$NAME: Alanine CH$NAME: 2-aminopropanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C3H7NO2 CH$EXACT_MASS: 89.04768 CH$SMILES: CC(C(=O)O)N CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-UHFFFAOYSA-N CH$LINK: KEGG C00041 CH$LINK: PUBCHEM CID:602
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-7316581ed9372eeedde0 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 44.049 6108.021 609 90.056 10000.000 999 //