Abstract
Liquid chromatography tandem mass spectrometry (LC/MS) and other mass spectrometric technologies have been widely applied for triacylglycerol profiling. One challenge for targeted identification of fatty acyl moieties that constitute triacylglycerol species in biological samples is the numerous combinations of 3 fatty acyl groups that can form a triacylglycerol molecule. Manual determination of triacylglycerol structures based on peak intensities and retention time can be highly inefficient and error-prone. To resolve this, we have developed TAILOR-MS, a Python (programming language) package that aims at assisting: (1) the generation of targeted LC/MS methods for triacylglycerol detection and (2) automating triacylglycerol structural determination and prediction. To assess the performance of TAILOR-MS, we conducted LC/MS triacylglycerol profiling of bovine milk and two infant formulas. Our results confirmed dissimilarities between bovine milk and infant formula triacylglycerol composition. Furthermore, we identified 247 triacylglycerol species and predicted the possible existence of another 317 in the bovine milk sample, representing one of the most comprehensive reports on the triacylglycerol composition of bovine milk thus far. Likewise, we presented here a complete infant formula triacylglycerol profile and reported >200 triacylglycerol species. TAILOR-MS dramatically shortened the time required for triacylglycerol structural identification from hours to seconds and performed decent structural predictions in the absence of some triacylglycerol constituent peaks. Taken together, TAILOR-MS is a valuable tool that can greatly save time and improve accuracy for targeted LC/MS triacylglycerol profiling.
Highlights
Triacylglycerol (TG) is one of the most common lipid classes and possesses several biological functions from being a highly efficient energy storage material to a regulator of cell signaling.[1,2] TG profiling of biological samples and agricultural and food products has constantly drawn the interest of lipid scientists
We examined TG profiles of two infant formulas
TAILOR-MS is capable of generating a comprehensive multiple reaction monitoring (MRM) list that detects Q1/Q3 ammonium adducts of a TG species and its fatty acyl (FA) neutral loss fragments, a well-established ESI-LC/MS TG detection method.[13]
Summary
Triacylglycerol (TG) is one of the most common lipid classes and possesses several biological functions from being a highly efficient energy storage material to a regulator of cell signaling.[1,2] TG profiling of biological samples and agricultural and food products has constantly drawn the interest of lipid scientists. Chromatographic separation of TG species based on physicochemical properties (e.g., polarity) is often applied prior to mass spectrometric analysis to provide further retention time (RT) information.[13,14] For example, Li et al detailed the identification of TG species in soybean seeds by measuring TG ammonium adducts and their multiple neutral losses of FA moieties under positive ion mode with an ESI triple quadrupole mass spectrometer.[6] Similar approaches have been implemented to identify bovine milk and infant formula TG composition in numerous other reports using different types of chromatography coupled mass spectrometers.[4,5,8,15−22] Because one product ion peak only reveals the identity of an FA (with [diacylglycerol]+) from the Received: October 16, 2020 Accepted: March 22, 2021 Published: April 2, 2021
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