Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, China.
National Clinical Research Centre for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, China.
Pharm Biol. 2022 Dec;60(1):1349-1364. doi: 10.1080/13880209.2022.2096078.
The extracts of Dallas (Pentatomidae), an insect used in traditional Chinese medicine, have a complex chemical composition and possess multiple pharmacological activities.
This study comprehensively characterizes the chemical constituents of by an integrated targeted and untargeted strategy using UPLC-QTOF-MS combined with molecular networking.
The ultra-performance liquid chromatography-tandem quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) combined with molecular networking-based dereplication was proposed to facilitate the identification of the chemical constituents of aqueous and ethanol extracts of . The overall strategy was designed to avoid the inefficiency and costliness of traditional techniques. The targeted compounds discovered in the 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.
The proposed integrated targeted and untargeted strategy was successfully applied to the comprehensive profiling of the chemical constituents of aqueous and ethanol extracts of 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.
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.
用于传统中药的昆虫麻（蝽科）的提取物具有复杂的化学成分，并具有多种药理活性。
本研究采用 UPLC-QTOF-MS 结合分子网络技术，综合靶向和非靶向策略，全面表征麻提取物的化学成分。
提出了超高效液相色谱-串联四极杆飞行时间质谱（UPLC-QTOF-MS）结合基于分子网络的去重复策略，以促进水提和醇提麻提取物中化学成分的鉴定。该整体策略旨在避免传统技术的低效和昂贵。通过搜索自建数据库，包括碎片离子、母离子质量和其他结构信息，鉴定提取物中发现的靶向化合物。通过分析不同类别之间、断裂途径、质谱数据以及分子网络中同一节点簇的结构之间的关系，鉴定非靶向化合物。在相同的质谱条件下，使用商业标准样品验证非靶向策略。
所提出的综合靶向和非靶向策略成功应用于水提和醇提麻提取物的化学成分综合分析，共鉴定出 124 种化合物，如脂肪酸、核苷、氨基酸和肽类，其中 74 种化合物为首次报道。
采用 LC 串联高分辨率质谱结合分子网络的综合策略可推广用于其他传统昆虫药化学成分的综合分析。
