title: Characterization of the potential new phthalides in Ligusticum chuanxiong Hort. using ultra-performance liquid chromatography coupled with quadrupole time of flight tandem mass spectrometry.
abstract: The characterization of unknown compounds is still a great challenge currently. A strategy for deduction of potential new phthalides through the characterization of isomers based on ultra-performance liquid chromatography coupled with quadrupole time of flight tandem mass spectrometry was proposed here to characterize the unknown compounds of Ligusticum chuanxiong Hort. (Chuanxiong). This proposed strategy consisted of four steps: (1) the high resolution MS data was collected, and the peaks were screened preliminarily by UNIFITMplatform based on the in-house database; (2) the fragmentation patterns and the characteristic fragments were summarized based on the representative standards; (3) the target compounds were identified based on the fragmentation rules, standards comparison and false positive exclusion; (4) the unknown components were structurally characterized according to the accurate mass and fragmentation patterns analysis. This strategy was successfully applied to the identification and deduction of phthalides in Chuanxiong. A total of 81 phthalides were detected. Fifty-five known phthalides were identified, and 26 potential new phthalides were characterized. This research enriched the material basis of Chuanxiong, and provided a liquid chromatography tandem mass spectrometry-oriented method for the discovery of the potential new compounds.
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Qingqing
authors.initials: Q
authors.lastname: Zhang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Meiling
authors.initials: M
authors.lastname: Wang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Qing
authors.initials: Q
authors.lastname: Wang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Huizhen
authors.initials: H
authors.lastname: Zhao
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Zhixin
authors.initials: Z
authors.lastname: Zhang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Honghong
authors.initials: H
authors.lastname: Yu
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Yuehong
authors.initials: Y
authors.lastname: Liu
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Fu
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Lu
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Zhenghai
authors.initials: Z
authors.lastname: Huang
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Ziye
authors.initials: Z
authors.lastname: Xie
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Gao
authors.affiliation: School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China.
authors.forename: Yanjiang
authors.initials: Y
authors.lastname: Qiao
mesh_terms: D001572:Benzofurans / Q000032:analysis*; D002853:Chromatography, Liquid; D004365:Drugs, Chinese Herbal / Q000032:analysis*; D030004:Ligusticum / Q000737:chemistry*; D053719:Tandem Mass Spectrometry
chemical_list: D001572:Benzofurans; D004365:Drugs, Chinese Herbal; C082022:phthalide
keywords: Ligusticum chuanxiong Hort; characteristic fragments; liquid chromatography tandem mass spectrometry; potential new phthalides