Zhu Ruyi, Xu Xiaofen, Shan Qiyuan, Wang Kuilong, Cao Gang, Wu Xin
Research Center of TCM Processing Engineering, College of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou, China.
Front Pharmacol. 2020 Oct 16;11:549181. doi: 10.3389/fphar.2020.549181. eCollection 2020.
Coicis semen, a medicinal food, is derived from the dried and mature seeds of L. var. (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 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.
薏苡仁是一种药食两用的食材，来源于禾本科植物薏苡L. var. (Rom.Caill.) Stapf的干燥成熟种子。脂质是其主要成分。以往文献报道薏苡仁含有20种甘油三酯和12种甘油二酯。然而，在超高效合相色谱-沃特世Xevo G2-XS四极杆飞行时间质谱联用个性化中药数据库的预优化条件下，我们鉴定出35种甘油三酯、16种甘油二酯、4种甘油单酯和2种甾醇。此外，我们成功测定了油酸甘油三酯含量以评估质量差异。最后，我们使用主成分分析、正交投影判别分析和LipidMaps数据库，鉴定了9种差异标志物中7种的脂肪酸组成。此外，我们应用了基于软件的分类方法（这是我们团队之前开发的一种方法）来验证和预测结构相似的化合物。我们的研究结果证实，超高效合相色谱-沃特世Xevo G2-XS四极杆飞行时间质谱联用基于软件的分组分类可作为探索种子类药材潜在脂质标志物的有效方法。
