title: Deciphering chemical interactions between Glycyrrhizae Radix and Coptidis Rhizoma by liquid chromatography with transformed multiple reaction monitoring mass spectrometry.
abstract: In this study, we propose an integrated strategy for the efficient identification and quantification of herbal constituents using liquid chromatography with mass spectrometry. First, liquid chromatography with quadrupole time-of-flight mass spectrometry was employed for the chemical profiling of herbs, where a targeted following nontargeted approach was developed to detect trace constituents by using structural correlations and extracted ion chromatograms. Next, ion pairs and parameters of MS2of quadrupole time-of-flight mass spectrometry were selected to design multiple reaction monitoring transitions for the identified compounds on liquid chromatography with triple quadrupole mass spectrometry. The relative concentration of each constituent was then calculated using a semiquantitative calibration curve. The proposed strategy was applied in a study of chemical interactions between Glycyrrhizae Radix and Coptidis Rhizoma. A total of 140 compounds were identified or tentatively characterized from the herbs, 132 of which were relatively quantified. The visualized quantitative results clearly showed codecoction produced significant constituent concentration variations especially for those with a low polarity. The case study also indicated that the present methodology could provide a reliable, accurate, and labor-saving solution for chemical studies of herbal medicines.
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Zhenhao
authors.initials: Z
authors.lastname: Li
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Liu
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Liao
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Ni
authors.initials: N
authors.lastname: Ai
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Fan
authors.affiliation: Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
authors.forename: Yiyu
authors.initials: Y
authors.lastname: Cheng
mesh_terms: D002851:Chromatography, High Pressure Liquid; D002853:Chromatography, Liquid; D039323:Coptis / Q000737:chemistry*; D000089042:Coptis chinensis; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D006035:Glycyrrhiza / Q000737:chemistry*; D013058:Mass Spectrometry; D027343:Rhizome / Q000737:chemistry; D053719:Tandem Mass Spectrometry
chemical_list: D004365:Drugs, Chinese Herbal; C107393:Coptidis rhizoma extract
keywords: Coptidis Rhizoma; Glycyrrhizae Radix; herb-herb interactions; multiple reaction monitoring; traditional Chinese medicine