WaxAlly: NEW SOFTWARE TO IDENTIFY ACYCLIC LIPIDS FROM GAS CHROMATOGRAPHY COUPLED TO MASS SPECTROMETRY DATA

Abstract

Gas chromatography coupled to mass spectrometry (GC-MS) has been widely used, and along with other methodologies such as derivatization, is a powerful tool to analyze phytocompounds, including cuticular wax components. The loss of structural information upon fragmentation of waxes makes it difficult to interpret and identify the GC-MS mass spectra of these compounds with the traditional methods, as digital libraries. Therefore, as a new complementary alternative to traditional methods of identifying aliphatic acyclic lipids based on mass spectra, we present the new software WaxAlly in this technical note. WaxAlly is a new software created based on simple algorithms, enabling the rapid recognition by the user of eight aliphatic acyclic lipid classes, including alkanes, alkenes, aldehydes, ketones, esters, and TMS derivatives of free fatty acids, primary and secondary alcohols, and their homologues with carbon chains varying between 10 and 100 carbons. Additionally, the WaxAlly software provides a section for data organization, internet comparison to NIST and PubChem databases, and academic information about mass fragmentation of acyclic lipids. The software has proven to be a very useful complementary technique in identifying plant wax lipid homologues, and new fragmentation patterns of lipid classes can be added in the future to improve the program.