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首页> 外文期刊>RSC Advances >Chemical profiling and total quality assessment of Isodon japonica using data-independent acquisition mode combined with superimposed multiple product ion UHPLC-Q-TOF-MS and chemometric analysis
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Chemical profiling and total quality assessment of Isodon japonica using data-independent acquisition mode combined with superimposed multiple product ion UHPLC-Q-TOF-MS and chemometric analysis

机译：数据独立采集模式与叠加多产物离子UHPLC-Q-TOF-MS和化学计量学分析相结合的同位素分析方法

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In this paper, an analytical strategy combined data acquisition with a practical mining strategy aimed at rapid characterization and quantitation of ent -kaurane diterpenoids in Isodon japonica using ultra high-performance liquid chromatography-triple time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS). First, an effective self-built filter template based on drug phase I/II metabolic reaction theory and a components library data set were established. Second, the mass spectra of ent -kaurane diterpenoid standards were studied and their mass spectrum cleavage pathways were summarized. Next, the methanol extract of this herb was studied by data-independent acquisition mode (DIA). With the aid of a self-built filter template, the peaks of ent -kaurane diterpenoids were easily picked out and rapidly classified as ent -kaurane diterpenoids from a complex matrix. A total of 24 ent -kaurane diterpenoids were structurally identified. Meanwhile, the self-built filter template provided a convenient and fast method for the structural characterization and Isodon japonica was used to illustrate this approach for the first time. Furthermore, eight major bioactive diterpenoids were simultaneously quantified by a newly developed superimposed multiple product ion (SMPI) with UPLC-Q-TOF-MS/MS method. Principal component analysis (PCA) revealed significant differences in different batches of samples. These combined qualitative and quantitative methods were used to provide a potential approach for the holistic quality evaluation of traditional Chinese medicine (TCM) and its preparations.
机译：本文采用超高效液相色谱-三重飞行时间质谱仪（UPLC-Q-Q），将数据采集与实用的采矿策略相结合的分析策略，旨在快速表征和定量异爪牙don中对氨基苯甲酸-戊烷二萜类化合物。 TOF-MS / MS）。首先，建立了基于药物I / II期代谢反应理论的有效自建过滤器模板和组分库数据库。其次，研究了对-月桂烷二萜类化合物标准品的质谱，并总结了它们的质谱裂解途径。接下来，通过数据独立获取模式（DIA）研究了该草药的甲醇提取物。借助自建的过滤器模板，很容易挑选出恩-金刚烷二萜类化合物的峰，并从复杂的基质中迅速将其分类为恩-金刚烷二萜类化合物。在结构上鉴定出总共24种ENT-月桂烷二萜。同时，自建的过滤器模板为结构表征提供了一种方便快捷的方法，首次使用了等腰粳稻来说明这种方法。此外，使用UPLC-Q-TOF-MS / MS方法通过新开发的叠加多产物离子（SMPI）同时定量了八种主要的生物活性二萜。主成分分析（PCA）显示不同批次的样品之间存在显着差异。这些结合的定性和定量方法被用来为中药（TCM）及其制剂的整体质量评估提供潜在的方法。

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