title: A strategy for comprehensive identification of sequential constituents using ultra-high-performance liquid chromatography coupled with linear ion trap-Orbitrap mass spectrometer, application study on chlorogenic acids in Flos Lonicerae Japonicae.
abstract: The analytical methodologies for evaluation of multi-component system in traditional Chinese medicines (TCMs) have been inadequate or unacceptable. As a result, the unclarity of multi-component hinders the sufficient interpretation of their bioactivities. In this paper, an ultra-high-performance liquid chromatography coupled with linear ion trap-Orbitrap (UPLC-LTQ-Orbitrap)-based strategy focused on the comprehensive identification of TCM sequential constituents was developed. The strategy was characterized by molecular design, multiple ion monitoring (MIM), targeted database hits and mass spectral trees similarity filter (MTSF), and even more isomerism discrimination. It was successfully applied in the HRMS data-acquisition and processing of chlorogenic acids (CGAs) in Flos Lonicerae Japonicae (FLJ), and a total of 115 chromatographic peaks attributed to 18 categories were characterized, allowing a comprehensive revelation of CGAs in FLJ for the first time. This demonstrated that MIM based on molecular design could improve the efficiency to trigger MS/MS fragmentation reactions. Targeted database hits and MTSF searching greatly facilitated the processing of extremely large information data. Besides, the introduction of diagnostic product ions (DPIs) discrimination, ClogP analysis, and molecular simulation, raised the efficiency and accuracy to characterize sequential constituents especially position and geometric isomers. In conclusion, the results expanded our understanding on CGAs in FLJ, and the strategy could be exemplary for future research on the comprehensive identification of sequential constituents in TCMs. Meanwhile, it may propose a novel idea for analyzing sequential constituents, and is promising for quality control and evaluation of TCMs.
authors.affiliation: Center of Scientific Experiment, Beijing University of Chinese Medicine, Beijing 100029, China.
authors.forename: Jia-yu
authors.initials: JY
authors.lastname: Zhang
authors.affiliation: Center of Scientific Experiment, Beijing University of Chinese Medicine, Beijing 100029, China.
authors.forename: Zi-jian
authors.initials: ZJ
authors.lastname: Wang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing 100102, China.
authors.forename: Yun
authors.initials: Y
authors.lastname: Li
authors.affiliation: Center of Scientific Experiment, Beijing University of Chinese Medicine, Beijing 100029, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Liu
authors.affiliation: Department of Pharmacy, Hunan University of Medicine, Huaihua Hunan 418000, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Cai
authors.affiliation: Thermo Fisher Scientific, Shanghai, 201206, China.
authors.forename: Chen
authors.initials: C
authors.lastname: Li
authors.affiliation: Center of Scientific Experiment, Beijing University of Chinese Medicine, Beijing 100029, China. Electronic address: lujq@vip.sina.com.
authors.forename: Jian-qiu
authors.initials: JQ
authors.lastname: Lu
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing 100102, China. Electronic address: yanjiangqiao@sina.com.
authors.forename: Yan-jiang
authors.initials: YJ
authors.lastname: Qiao
mesh_terms: D002623:Chemistry Techniques, Analytical / Q000379:methods*; D002726:Chlorogenic Acid / Q000032:analysis* / Q000145:classification; D002851:Chromatography, High Pressure Liquid; D008401:Gas Chromatography-Mass Spectrometry; D031239:Lonicera / Q000737:chemistry*; D015394:Molecular Structure
chemical_list: D002726:Chlorogenic Acid
keywords: Chlorogenic acids; Flos Lonicerae Japonicae; Sequential constituents; Ultra-high-performance liquid chromatography coupled with linear ion trap–Orbitrap