Wine flavonoids identified and analyzed by composite neutral loss scan and novel data-dependent scans for metabolomics discovery by LC/MS/MS

摘要

The intensity of collision-induced dissociation (CID) transitions varies strongly with collision energy across the operating range of a triple quadrupole mass spectrometer, and the relationship between intensity and collision energy (tuning or breakdown curve) is highly compound- and transition- specific and cannot practically be determined a priori. Therefore, when using neutral loss or precursor ion MS/MS scans for metabolomics discovery or product ion scans for characterization of a metabolite or conjugate of interest, it is typically necessary to repeat the (LC-)MS/MS experiment multiple times using different collision energies. In order to increase the coverage of a single LC-MS/MS experiment for metabolomics discovery, we present: 1. A method for rapid on-instrument composition of neutral loss, precursor ion, and product ion scans acquired at multiple collision energies; and 2. Data-dependent scans combining neutral loss or precursor ion survey scans with composite multiple collision energy product ion scans and fiducial scans for correction of spectral skewing in the space of a single LC peak. The utility of this method is demonstrated by analysis of glycosylated flavonoid compounds present in wine.