AUTHOR=Zhu Ruyi , Xu Xiaofen , Shan Qiyuan , Wang Kuilong , Cao Gang , Wu Xin 

TITLE=Determination of Differentiating Markers in Coicis Semen From Multi-Sources Based on Structural Similarity Classification Coupled With UPCC-Xevo G2-XS QTOF

JOURNAL=Frontiers in Pharmacology

VOLUME=11

YEAR=2020

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2020.549181

DOI=10.3389/fphar.2020.549181

ISSN=1663-9812

ABSTRACT=<p>Coicis semen, a medicinal food, is derived from the dried and mature seeds of <italic>Coix lacryma-jobi</italic> L. var. <italic>ma-yuen</italic> (Rom.Caill.) Stapf, a member of the Gramineae family. Lipids are its main constituents. Previous literature reported that coicis semen contains twenty triglycerides and twelve diglycerides. However, we identified thirty-five triglycerides, sixteen diglycerides, four monoglycerides, and two sterols under the preoptimized conditions of UPCC-Xevo G2-XS QTOF combined with a personalized TCM database. Furthermore, we successfully determined glycerol trioleate content to evaluate quality differences. Finally, we identified the fatty acid compositions of seven out of nine differential markers <italic>via</italic> Progenesis QI using principal component analysis, orthogonal projection to latent structures–discriminant analysis, and the LipidMaps database. In addition, we applied a software-based classification, a method that was previously developed by our team, to verify and predict structurally similar compounds. Our findings confirmed that UPCC-Xevo G2-XS QTOF combined with software-based group classification could be used as an efficient method for exploring the potential lipid markers of seed medicine.</p>