title: 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.
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.
authors.affiliation: National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control, School of Pharmacy, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China. huarongxu@outlook.com.
authors.forename: Huarong
authors.initials: H
authors.lastname: Xu
authors.affiliation: National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control, School of Pharmacy, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China. 15009889276@163.com.
authors.forename: Huibin
authors.initials: H
authors.lastname: Niu
authors.affiliation: National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control, School of Pharmacy, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China. jesse83@163.com.
authors.forename: Bosai
authors.initials: B
authors.lastname: He
authors.affiliation: Liaoning Institute of Analytical Science, 103 Wanliutang Rd., Shenyang 110015, China. changcuiln@yeah.net.
authors.forename: Chang
authors.initials: C
authors.lastname: Cui
authors.affiliation: National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control, School of Pharmacy, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China. lqyxm@hotmail.com.
authors.forename: Qing
authors.initials: Q
authors.lastname: Li
authors.affiliation: National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control, School of Pharmacy, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China. kaishunbi.syphu@gmail.com.
authors.forename: Kaishun
authors.initials: K
authors.lastname: Bi
mesh_terms: D002853:Chromatography, Liquid; D004365:Drugs, Chinese Herbal; D013058:Mass Spectrometry / Q000379:methods*
chemical_list: D004365:Drugs, Chinese Herbal; C478371:wuzhuyu broth
keywords: Traditional Chinese Medicine formula; Wu-Zhu-Yu decoction; high resolution mass spectrometry; ingredients qualitative analysis