目的 采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱（UHPLC Q-Exactive Orbitrap MS）结合特征分子网络（feature-based molecular networking，FBMN）技术，对大承气汤水煎液中的化学成分进行快速分析。方法 采用Waters Acquity UPLC^Ò BEH C₁₈色谱柱（100 mm×2.1 mm，1.7 μm），以乙腈-0.1%甲酸水为流动相进行梯度洗脱，在正、负离子模式下采集质谱数据，并上传至全球天然产物社会分子网络（global natural products social molecular networking，GNPS）平台创建FBMN。根据对照品裂解规律、分子簇中节点之间的相关性以及GNPS数据库匹配结果，结合化合物的保留时间、高分辨质谱精确相对分子质量及MS/MS碎片信息，快速鉴定大承气汤水煎液中的化学成分。结果 从大承气汤水煎液中共鉴定出304个化学成分，包括17个柠檬苦素类、19个苯乙醇苷类、39个蒽醌类、46个黄酮类、21个木脂素类、71个生物碱类、14个有机酸类、21个酰基糖苷类和56个其他类化合物，其中9个成分为潜在的新化合物。结论 采用FBMN可以实现大承气汤水煎液中化学成分的快速、准确鉴定，并助力未知成分或者结构新颖化合物的发现，为大承气汤水煎液的药效物质筛选和质量控制研究提供科学依据，也为中药复方制剂中化学成分的快速鉴定提供参考。

Objective Ultra-high-performance liquid chromatography coupled with quadrupole-electrostatic field orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap MS) combined with feature-based molecular networking (FBMN) was developed in this study to rapidly analyze the chemical constituents in Dachengqi Decoction (大承气汤). Methods Chromatographic separation was performed on a Waters Acquity UPLC^Ò BEH C₁₈ column (100 mm × 2.1 mm, 1.7 μm). Acetonitrile and 0.1% formic acid aqueous solution were employed as the mobile phase for gradient elution. The mass spectrometry data of Dachengqi Decoction were collected in positive and negative ion modes, and then uploaded to the global natural products social molecular networking (GNPS) platform to create feature-based molecular networks (FBMN). According to the reference substance fragmentation patterns, correlation between nodes in the molecular clusters, and matching results of GNPS database, combined with the chromatographic retention time, accurate relative molecular weight of high-resolution mass spectrometry, and MS/MS fragmentation information, the chemical constituents in Dachengqi Decoction were rapidly identified. Results A total of 304 chemical constituents were identified in Dachengqi Decoction, including 17 limonoids, 19 phenylethanoid glycosides, 39 anthraquinones, 46 flavonoids, 21 lignans, 71 alkaloids, 14 organic acids, 21 acyl glycosides and 56 other compounds, among which nine compounds were potential new compounds. Conclusion The application of FBMN can achieve the rapid and accurate identification of chemical constituents in Dachengqi Decoction and facilitate the discovery of unknown constituents or novel structures. The results of this study provide a scientific basis for the pharmacodynamic substances screening and quality control research of Dachengqi Decoction, and also provide reference for the rapid identification of chemical constituents in traditional Chinese medicine compound preparations.

R284.21

国家自然科学基金面上项目（81872995）