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UPLC-Q-TOF-MS/MS fingerprinting for rapid identification of the chemical constituents of Ermiao Wan

机译：UPLC-Q-TOF-MS / MS指纹图谱用于快速鉴定二庙湾的化学成分

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摘要

In this work, a novel and efficient determination method for the rapid identification of multi-class chemical constituents of Ermiao Wan has been developed. UPLC-Q-TOF-MS/MS fingerprinting was coupled to a data mining method to more efficiently detect ion signals from accurate mass data. Ermiao Wan (EW) is a combination formula of Cortex Phellodendri Chinensis and Rhizoma Atractylodis that is commonly used to treat gout and hyperuricemia, as described in the State Pharmacopoeia of the People's Republic of China. However, the chemical constituents of EW remain unclear to date. In the present study, the multiple compounds in EW were extracted and simultaneously determined under optimized conditions. A Waters UPLC BEH C-18 column was used to separate the target analytes, followed by tandem mass spectrometry (MS/MS) detection using an electro-spray ionization source in positive and negative mode. As a result, a total of 100 compounds (45 ions in positive mode, 55 ions in negative mode) were detected. Among them, 93 components were tentatively identified by analysing the retention times and subsequent mass spectrometry fragment ions. UPLC-Q-TOF-MS/MS analysis revealed the complexity of the chemical composition of this formula. The integration of the multivariate data mining (MMA) with UPLC-Q-TOF-MS/MS was demonstrated to be a valuable strategy for the rapid screening and identification of major EW constituents.
机译：在这项工作中，开发了一种新颖，有效的测定方法，用于快速鉴定二庙湾的多类化学成分。 UPLC-Q-TOF-MS / MS指纹图谱与数据挖掘方法结合使用，可以更有效地从准确的质量数据中检测离子信号。二妙丸（EW）是黄柏和白术的组合配方，通常用于治疗痛风和高尿酸血症，如《中华人民共和国国家药典》所述。但是，EW的化学成分至今仍不清楚。在本研究中，在最佳条件下提取并同时测定了EW中的多种化合物。使用Waters UPLC BEH C-18色谱柱分离目标分析物，然后使用电喷雾电离源以正负模式进行串联质谱（MS / MS）检测。结果，总共检测到100种化合物（正极模式为45离子，负极模式为55离子）。通过分析保留时间和随后的质谱碎片离子，初步确定了93个组分。 UPLC-Q-TOF-MS / MS分析揭示了该配方化学组成的复杂性。事实证明，将多元数据挖掘（MMA）与UPLC-Q-TOF-MS / MS集成是快速筛选和识别主要电子战成分的宝贵策略。

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