RATIONALE Paris polyphylla var. yunnanensis (Franch) Hand Mazz (PPY) is a traditional Chinese medicine with antitumor, antibacterial, hemostatic, and anthelmintic activities. Identification of the chemical composition in PPY is helpful to discover its active ingredients and can be used to establish its quality control protocols. METHODS The composition of PPY was identified using ultra-high-performance liquid chromatography combined with quadrupole time-of-flight mass spectrometry (UHPLC/QTOF-MS/MS) coupled with a molecular networking strategy. First, the UHPLC/QTOF-MS/MS approach was optimized for chemical compound profiling. Then, the MS data were processed using PeakView™ combined with an in-house database to quickly characterize the secondary metabolites. Finally, molecular networking excavated new molecular weights to discover unknown or trace natural products based on the characteristics of each cluster. RESULTS A total of 222 compounds, including 77 isospirostanols, 2 spirostanols, 19 furostanols, 10 pseudospirostanols, 6 cholesterols, 10 C21 steroids, 5 insect metamorphosis hormones, 3 plant sterols, 6 five-ring triterpenoids, 4 flavonoids, 8 fatty acids, 2 phenylpropanoids, and 8 other compounds, were characterized in PPY by comparing their main fragmentation characteristics and pathways with the literature data, and 62 of them, 54 steroidals and 8 phenylpropanoids, were discovered or tentatively identified for the first time. CONCLUSIONS This study extended the application of a molecular networking strategy to traditional herbal medicines and developed a molecular networking based screening approach with a significant increase in efficiency for the discovery and identification of trace novel natural products.

中文翻译：

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巴黎重瓣变种的结构表征和鉴别。通过分子网络策略结合云南超高效液相色谱与四极杆飞行时间质谱联用。

RATIONALE巴黎多叶植物变种。云南手法（PPY）是一种具有抗肿瘤，抗菌，止血和驱虫活性的传统中药。PPY中化学成分的鉴定有助于发现其有效成分，并可用于建立其质量控制方案。方法采用超高效液相色谱结合四极杆飞行时间质谱（UHPLC / QTOF-MS / MS）结合分子网络策略，鉴定PPY的组成。首先，针对化合物谱分析优化了UHPLC / QTOF-MS / MS方法。然后，使用PeakView™结合内部数据库处理MS数据，以快速表征次要代谢物。最后，分子网络挖掘出新的分子量，以根据每个簇的特征发现未知或痕量的天然产物。结果共有222种化合物，包括77种异螺固醇，2种螺固醇，19种呋喃固醇，10种拟螺固醇，6种胆固醇，10种C21类固醇，5种昆虫变态激素，3种植物固醇，6种五环三萜，4种黄酮，8种脂肪酸，2种通过比较PPY的主要裂解特性和途径与文献数据，对PP中的苯丙烷和其他8种化合物进行了表征，并首次发现或初步鉴定了其中的62种，即54种甾体和8种苯基丙烷。