Comprehensive Qualitative Ingredient Profiling of Chinese Herbal Formula Wu-Zhu-Yu Decoction via a Mass Defect and Fragment Filtering Approach Using High Resolution Mass Spectrometry.

Huarong Xu,Bosai He,Qing Li,Huibin Niu,Chang Cui,Kaishun Bi

doi:10.3390/molecules21050664

Abstract

The Wu-Zhu-Yu decoction is a traditional Chinese medicine formula for the treatment of headache. To reveal its material basis, a rapid and reliable liquid chromatography-high resolution mass spectrometry method was established for comprehensive profiling of the chemical ingredients in the Wu-Zhu-Yu decoction. The method was used on a quadrupole time-of-flight mass spectrometer along with an advanced data processing procedure consisting of mass accuracy screening, mass defect filtering and fragment filtering. After eliminating interference with a filtering approach, the MS data profiling was made more distinct and accurate. With the optimized conditions of only 35 min LC separation and single sample injection of each positive or negative ion mode, a total of 168 compounds were characterized, including 23 evodiamine and its analogous alkaloids, 12 limonoids, 17 gingerols, 38 ginsenosides, 15 flavonoids, 16 organic acids, 14 alkaloids, 5 saponins, 3 2,2-dimethylchromenes and 25 other compounds. The fragmentation patterns of representative compounds were illustrated as well. Integrative qualitative analysis of the Wu-Zhu-Yu decoction by high resolution mass spectrometry was accomplished and reported for the first time. The study demonstrated that the established method was a powerful and reliable strategy for comprehensive detection and would be widely applicable for identification of complicated components from herbal prescriptions, and may provide a basis for chemical analysis of other complex mixtures.

Highlights

Globalization and modernization have become principle targets of traditional Chinese medicine (TCM), in particular herbal drugs and prescriptions
Herbal prescriptions have been widely applied and their definitive therapeutic effects are based on synergistic contribution of multiple ingredients which can lead to a multi target treatment [1–4]
The optimal solvent systems consisting of 0.1% formic acid in acetonitrile and 0.1% formic acid aqueous solution on the optimized gradient showed excellent separation and abundant signals in both positive and negative ion modes

Summary

Introduction

Globalization and modernization have become principle targets of traditional Chinese medicine (TCM), in particular herbal drugs and prescriptions. Herbal prescriptions have been widely applied and their definitive therapeutic effects are based on synergistic contribution of multiple ingredients which can lead to a multi target treatment [1–4]. With the expanded usage of TCM worldwide, investigation with scientific, effective and reliable methodologies has become a priority task to ensure identity, quality and consistency. Natural products have been one of the main resources for screening lead compounds in drug discovery [5,6]. In order to reveal the pharmacological mechanism of TCM, accurate detection and identification of active ingredients are the preliminary goal.

Methods

Results

Conclusion