数字农科院2.0

In silico-predicted characteristic fragment ions database (CFID) for in-depth regiospecific analysis of triacylglycerol regioisomers based on UPLC-EIEIO-MS/MS

文献类型： 外文期刊

作者： Qin, Zuojian;Jie, Wang;Lv, Xin;Wang, Dan;Chen, Hong;Wei, Fang

作者机构：

关键词： Triacylglycerols;TG regioisomers analysis;Vegetable oils;LC-EIEIO-MS/MS

期刊名称： FOOD CHEMISTRY

ISSN： 0308-8146

年卷期： 2025 年 502 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： The regiospecific analysis of triacylglycerols (TGs) remains a critical challenge due to their structural complexity, particularly in distinguishing regioisomers like AAB/ABA and ABC/ACB types. In this study, a novel strategy combining electron impact excitation of ions from organics (EIEIO) tandem mass spectrometry with a curated characteristic fragment ion database (CFID) containing 160,000 theoretical EIEIO-MS/MS spectra was developed to rapidly determine precise TG structures and resolve complicated positional regioisomers. Applied to vegetable oils, this strategy led to preliminary identification of 59, 35, 30, and 45 regiospecific TG structures in rapeseed, linseed, perilla, and evening primrose oils, respectively, and discovery of 15, 3, 4, and 4 co-eluting regioisomeric pairs, which elucidate the nutritionally relevant fine structure of TGs. Furthermore, this strategy provides a more straightforward and expedient analytical method for determining fatty acid distribution in vegetable oils. Applying this method, we have elucidated the detailed distribution profiles of fatty acids at the sn-2 and sn-1/3 positions across four distinct vegetable oil samples. The proposed strategy enables rapid TG regiospecific analysis as well as fatty acid distribution determination, advancing insights into TG structure-function relationships for food nutrition research.

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