Identification and Characterization of Chemical Compounds in Compound Shougong Powder by UHPLC‐Q‐TOF/MS^E Combined With Multiple Data Processing Techniques

Compound Shougong Powder (CSP) is a traditional Chinese medicine (TCM) preparation recognized for its efficacy in reducing swelling and relieving pain. It is primarily used clinically for the treatment of malignant tumors. However, research on the chemical compounds present in CSP remains limited. In this study, we employed ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF/MS^E) combined with multiple data processing techniques to comprehensively characterize the chemical compounds in CSP. This included a multiple-point screening mass defect filtering (MDF), an enhanced method based on conventional MDF and boundary theory that creates a polygonal filtering zone by connecting numerous endpoints (n ≥ 5) to filter target components. Additional techniques utilized were extracted ion chromatogram (EIC), neutral loss filtering (NLF), diagnostic fragment ion filtering (DFIF), and direct identification methods considering retention time, fragmentation behavior, and reference standards. First, UHPLC-Q-TOF/MS^E was applied for comprehensive profiling of CSP's chemical compounds. Then, R language combined with MZmine was used for data preprocessing, enabling the construction of an ion information list to extract valid data. Eventually, through these multiple data processing techniques, a total of 116 chemical compounds in CSP were identified, including 34 flavonoids, 38 saponins, seven stilbenes, six anthraquinones, 12 organic acids, 13 terpenoids, and six others. In summary, this study elucidates the chemical composition of CSP, contributing to the discovery of potential active ingredients for CSP. Additionally, the established strategy provided a powerful guide for the chemical characterization of TCM.