Natural products structure elucidation and the dereplication of known compounds are frequently resource intensive bottlenecks to the discovery of novel compounds. Dereplication efforts often require that fragmentation spectra match database entries of previously characterized compounds. Unfortunately, small molecule databases are incomplete and subsequently, partial or complete structural elucidation of the lead compound is required. This effort necessitates relatively large quantities of pure material for NMR or similar analysis. Because natural products extracts are often exceedingly complex, and molecules of interest are frequently found in low abundances, the purification process is challenging and time consuming and in turn, the probability of rediscovering a previously known molecule after the input of significant effort is high. Accurate mass spectrometry and fragmentation studies can be performed on complex samples and small sample sizes, but are not always sufficient for the full structural identification of a compound. Hybrid instruments incorporating ion mobility as an additional dimension of information could guide researchers in their characterization efforts. Our aim is to characterize a broad array of known metabolites from natural product extracts. Accurate mass fragmentation and experimentally determined collisional cross sections will not only serve as standards for identifying these compounds in a complex mixture, but through statistical grouping methods such as principal component analysis, enable categorization of unknown compounds according to structural class. This information will be invaluable in simplifying the structural elucidation process.

Combining ion-mobility and high-resolution mass spectrometry to guide natural products structure elucidation

246th National Meeting (2013)

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