Pironetin & phenylpironetin metabolites MS/MS dataset

This dataset consists of tandem mass spectrometry data for pironetin and phenylpironetin metabolites. Despite promising in vitro anticancer activity, natural product pironetin and its analog phenylpironetin couldn’t be pursued further in drug discovery because of rapid metabolism. Metabolites of pironetin and phenylpironetin were generated by incubating with human liver microsome, and mass fragmentation patterns of the metabolites were collected using UHPLC-MS/MS technique. Possible metabolites were identified by analyzing the mass change from the parent molecules and the fragmentation pattern of each metabolite. In this dataset, we are reporting the raw MS/MS data and the structures of possible metabolites generated from that data. We utilized this data to design new analogs by blocking the site of metabolism. In a similar manner, this data would be useful to other researchers working on developing metabolically stable pironetin analogs. Also, we could not conclusively identify many metabolites and the raw data would be used in future efforts to identify them.