Structure elucidation of biologically important metabolites

Professor Oliver Fiehn

In a recent publication, Lai and coworkers of the Fiehn laboratory showcase the use of a mass spectrometry database of more than 110,000 samples to pinpoint novel compounds using accurate mass spectrometry combined with in-silico enzyme prediction and molecule fragmentation software. In collaboration with the Beal laboratory, for the first time N-methyl-UMP was discovered to be 100-fold enriched in cancer studies, and N-methyl-alanine as microbial metabolite that is excreted into human plasma. This work paves the way to deep exploration of the small molecule universe in humans, plants and microbes using chemistry and informatics! This work will continue in collaboration with the Tantillo and the Wang lab.

More information at

Annotation using in silico structure/derivatization/fragmentation