Authenticity Assessment of Botanicals and Food Products using Metabolomic Profiling of Accurate Mass LC-MS/MS Data

LC-MS/MS is a powerful analytical tool for the analysis of a wide molecular weight range of polar, semi-volatile and thermally labile compounds. Triple quadrupole-based mass analyzers are popular for targeted quantitation of hundreds of food contaminants in a single analysis because of their extra degree of selectivity and sensitivity when operated in Multiple Reaction Monitoring (MRM) mode. Advancements in LC-MS/MS technology, including hybrid systems like quadrupole-quadrupole Time-of-Flight (TripleTOF®), now provide the ability to perform targeted and non-targeted screening on a routine basis. High resolution and accurate mass MS and MS/MS information is acquired into full scan chromatograms which enables screening for virtually every known chemical and identify and quantify undesirable contaminants quickly and easily. The AB SCIEX TripleTOF® system was used to acquire full scan MS and MS/MS data of extracts of a variety of botanical and food samples, including different brassica species, ginseng, hops, chamomile etc. The accurate mass information was explored using different data processing strategies, including statistical processing using PCA and PCVG to find characteristic marker compounds for each species. Empirical formula calculation, followed by searching of the internet for possible structures, and MS/MS fragment ion prediction was used to identify compounds and to characterize chemical structures.