MassBank Record: PB000404



 Threonine; 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: PB000404
RECORD_TITLE: Threonine; 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: 250
COMMENT: CONFIDENCE: confident structure

CH$NAME: Threonine CH$NAME: 2-amino-3-hydroxybutanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C4H9NO3 CH$EXACT_MASS: 119.05824 CH$SMILES: CC(C(C(=O)O)N)O CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) CH$LINK: INCHIKEY AYFVYJQAPQTCCC-UHFFFAOYSA-N CH$LINK: KEGG C00188 CH$LINK: PUBCHEM CID:205
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: splash10-00di-9400000000-a2b9e7dbbd9595a62299 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 56.051 3277.874 326 57.034 164.388 15 74.061 10000.000 999 84.045 784.601 77 102.056 4089.234 407 120.067 2790.682 278 //