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Metabolomics has proven to be the next tool for understanding biochemical processes. While groups have taken various approaches to metabolomics (targeted or global), identification still remains the overarching goal. The use of high end mass spectrometers is prevalent in the proteomics arena for identifying proteins and one can argue that high mass accuracy instruments would be just as beneficial for identifying low molecular weight metabolites as well.
Utilizing an ion trap–time-of-flight system, data will be presented that highlights the advantages of multiple stages of high accuracy MS when identifying unknown metabolites. The IT-TOF is able to produce MSn data as well as take advantage of the resolution and mass accuracy of a TOF instrument. A series of standard pharmaceuticals and their metabolites will be analyzed via LC-MS/MS, and the data subsequently analyzed using novel metabolite identification software utilizing multivariate analysis tools. Additionally, the use of metabolite prediction software such as Lhasa’s Meteor will be highlighted.