Premium
Profiling the constituents of Dachuanxiong decoction by liquid chromatography with high‐resolution tandem mass spectrometry using target and nontarget data mining
Author(s) -
Liu Jie,
Wang Mingxia,
Chen Lianming,
Li Yueting,
Chen Yijun,
Wei Ziyi,
Jia Zhixin,
Xu Wenjuan,
Xiao Hongbin
Publication year - 2019
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.201900064
Subject(s) - chemistry , decoction , chemical constituents , tandem mass spectrometry , chromatography , mass spectrometry , high resolution , fragmentation (computing) , traditional medicine , computer science , medicine , remote sensing , operating system , geology
Comprehensive characterization of the large number of compounds existing in traditional Chinese medicines is still a great challenge. In this study, a strategy of precursor ion selected acquisition coupled with target and nontarget data mining was established to systematically characterize the chemical constituents of traditional Chinese medicines. This strategy consisted of four steps: (1) precursor ion selected acquisition was developed to trigger additional tandem mass spectrometry fragmentation reactions, especially for trace constituents; (2) in‐house database of compounds was established and diagnostic characteristics were summarized; (3) compounds were identified by target and nontarget data mining; and (4) compound structures were elucidated based on accurate mass matching and comparison of fragment ions, and isomers were discriminated by the intensity of fragment ions, fragmentation pattern analysis, and calculated log P values. This strategy was successfully applied to comprehensively identify the constituents in Dachuanxiong decoction. Finally, a total of 218 compounds assigned to six categories were characterized, and 107 compounds were characterized by nontarget analysis for the first time. In addition, three new diagnostic characteristics of esters of citric acids were elucidated. This research enriched the material basis of Dachuanxiong decoction and provided a new strategy for identifying the chemical constituents of other traditional Chinese medicines.