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Analytical

Session:: Advanced Methods of Analysis, Including Lipidomics

A novel UHPLC-MS/MS method with an automatic calculation software for regioisomeric analysis of triacylglycerols in natural oils and fats

Tuesday, May 2, 2023
11:20 AM – 1:40 AM MDT
Room: 401
Abstract:
Positional distribution of fatty acids (FAs) in triacylglycerols (TAGs) greatly influences the quality, nutritional properties, and physiological effects of fats and oils. Regioisomeric analysis of TAGs in natural oils and fats is a highly challenging task. While the conventional enzymatic methods provide only the overall fatty acid composition of the primary and secondary positions, most of the mass spectrometric methods determine only selected regio-isomers, leaving majority of the complex mixtures of TAGs unresolved.
The objective of this study was to develop an effective mass spectrometric method and a powerful calculation software for comprehensive quantification of complex TAG regioisomeric composition of natural fats and oils. We developed an ultra high-performance-liquid chromatography−electrospray ionization−tandem mass spectrometry (UHPLC−ESI−MS/MS) method analyzing TAGs as ammonia adducts to quantify TAG regioisomers based on the relative abundance of diacylglycerol-like product ions [M+NH4−RCO2H–NH3]+. A large collection of regiopure reference compounds of AAB and ABC type TAGs were analyzed to create a fragmentation model taking into account the impact of the carbon chain length and the number of double bonds of fatty acids; subsequently the fragmentation model was utilized to develop an algorithm software TAG Analyzer for automatic calculation of regioisomeric composition based on the mass spectra. The novel method and software were applied to comprehensively quantify the TAG regio-isomer composition of human milk fat and bovine milk fat as examples of natural fats and oils with complex TAG profiles. The novel UHPLC-ESI-MS/MS method combined with the software proved to be powerful tools for resolving complex regioisomer composition, valuable for research in lipid chemistry, lipidomics, food and nutrition sciences, as well as R&D of producers of oils, fats and food.