OPTIMIZATION OF NOVEL GROUP-SPECIFIC UHPLC MS/MS METHODS INTO XEVO MRT MASS SPECTROMETER
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Biologically complex plant matrices often require both high sensitivity and resolution from analytical tools to reliably detect low concentrations of their specialized metabolite armory. The aim of this study was to develop a robust UHPLC-MS/MS workflow for comprehensive compound group-specific detection of a wide variety of plant specialized metabolite classes utilizing the Waters Xevo MRT (multi-reflecting time-of-flight) high-resolution mass spectrometer. This quadrupole time-of-flight mass spectrometer combines selective precursor isolation with accurate-mass MS/MS detection facilitating the separation of near-isobaric plant metabolites and reducing the spectral overlap in plant extracts containing thousands of compounds thus minimizing false positives.
In this work, numerous commercial polyphenol compounds were analyzed in both positive and negative ESI modes with cone voltage (CV) ramp to capture precursor ions and fragments, and these data were compared with the group-specific MRM methods developed utilizing the Waters TQ triple quadrupole instrument. Key polyphenol classes such as gallic acid and quinic acid derivatives recorded comparable values while flavonoid glycosides and ellagitannins exhibited relatively higher CVs. In contrast, the optimized Xevo MRT workflow successfully differentiated quercetin-derivative fingerprints from HHDP-containing ellagitannin fingerprints, which can overlap at nominal m/z 301 in low-resolution Xevo TQ data and potentially lead to false-positive group assignments. The applicability and detection capability of the workflow were evaluated using a mixture of multiple plant extracts (MABA) which has also been used as a reference sample for Xevo TQ together with 23 individual plant extracts. The optimized method generated distinct group-specific fingerprints for the analyzed samples, demonstrating its potential as a rapid screening tool for qualitative profiling of several polyphenol groups.