Comprehensive Chemical Profiling and In Vivo Metabolism of ASDZL Formula Using UHPLC-HRMS and Molecular Networking

In this metabolomics study, the chemical composition of AnShenDingZhiLing(ASDZL), a traditional Chinese medicine formula composed of twelve herbal medicines, was characterized by ultra-performance liquid chromatography combined with high-resolution mass spectrometry (UHPLC-HRMS) system, and its absorption prototypes and metabolites were identified in rat plasma and brain.Raw data was acquired in both positive and negative ionization modes using information-dependent acquisition (IDA) on the AB SCIEX ZenoTOF 7600 System. Data processing is performed using MZmine 4.3.0 for feature detection and alignment. The processed data is then analyzed using a feature-based molecular network (FBMN) on the GNPS platform to aid in compound annotation based on spectral similarity.A total of 243 compounds were identified or preliminarily characterized in the ASDZL formulation, including flavonoids, terpenoids, phenylpropionyl glycosides, alkaloids, anthraquinones, phenylethanol glycosides, and other chemical classes. In addition, in vivo . Key metabolic reactions observed include glucuronidation, sulfation, methylation, and hydroxylation. This dataset provides a comprehensive chemical basis for understanding the pharmacologically active components of ASDZL and provides a valuable resource for further research on its mechanism of action and quality control. Raw and processed mass spectrometry data is stored in this repository for community reuse and further exploration.