An integrated strategy for the comprehensive profiling of the chemical constituents of <i>Aspongopus chinensis</i> using UPLC-QTOF-MS combined with molecular networking

Abstract

CONTEXT: Dallas (Pentatomidae), an insect used in traditional Chinese medicine, have a complex chemical composition and possess multiple pharmacological activities. OBJECTIVE: by an integrated targeted and untargeted strategy using UPLC-QTOF-MS combined with molecular networking. MATERIALS AND METHODS: extracts were identified by searching a self-built database, including fragment ions, precursor ion mass, and other structural information. The untargeted compounds were identified by analyzing the relationship between different categories, fragmentation pathways, mass spectrometry data, and the structure of the same cluster of nodes within the molecular network. The untargeted strategy was verified using commercial standard samples under the same mass spectrometry conditions. RESULTS: A total of 124 compounds such as fatty acids, nucleosides, amino acids, and peptides, including 74 compounds that were reported for the first time, were identified in this study. CONCLUSIONS: The integrated strategy using LC tandem HRMS combined with molecular networking could be popularised for the comprehensive profiling of chemical constituents of other traditional insect medicines.