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.本数据集包含匹罗尼汀（pironetin）与苯基匹罗尼汀（phenylpironetin）代谢物的串联质谱数据。尽管天然产物匹罗尼汀及其类似物苯基匹罗尼汀展现出颇具潜力的体外抗癌活性，但由于代谢速率过快，二者均无法在药物研发进程中继续推进。研究团队通过将匹罗尼汀与苯基匹罗尼汀与人肝微粒体（human liver microsome）共孵育生成其代谢物，并采用超高效液相色谱-串联质谱（UHPLC-MS/MS）技术采集了各代谢物的质谱裂解模式。通过分析母体化合物的质量偏移与各代谢物的裂解模式，对潜在代谢物进行了鉴定。本数据集收录了原始MS/MS数据，以及基于该数据推导得到的潜在代谢物结构。本研究利用该数据集通过阻断代谢位点设计了全新的匹罗尼汀类似物。同理，该数据集可用于其他致力于开发代谢稳定性匹罗尼汀类似物的研究工作。此外，本研究尚未能明确鉴定出多数代谢物，其原始数据可用于未来的代谢物鉴定工作。