Rapid screening and identification of target constituents using full scan-parent ions list-dynamic exclusion acquisition coupled to diagnostic product ions analysis on a hybrid LTQ-Orbitrap mass spectrometer

•A strategy using FS-PIL-DE acquisition coupled to DPIs analysis was developed.•FS-PIL-DE acquisition could increase the coverage of constituent screening.•DPIs was adopted to judge the constituents into certain chemical families.•135 PMFs attributed to 3 different categories were screened and identified.

A highly sensitive and effective strategy for rapid screening and identification of target constituents has been developed using full scan-parent ions list-dynamic exclusion (FS-PIL-DE) acquisition coupled to diagnostic product ions (DPIs) analysis on a hybrid LTQ-Orbitrap mass spectrometer. The FS-PIL-DE was adopted as a survey scan to trigger the MS/MS acquisition of all the predictable constituents contained in traditional Chinese medicines. Additionally, DPIs analysis can provide a criterion to judge the target constituents detected into certain chemical families. Results from analyzing polymethoxylated flavonoids (PMFs) in the leaves of Citrus reticulata Blanco demonstrated that FS-PIL-DE was capable of targeting a greater number of constituents than FS, FS-PIL and FS-DE, thereby increasing the coverage of constituent screening. As a result, 135 PMFs including 81 polymethoxyflavones, 54 polymethoxyflavanones or polymethoxychalcones were identified preliminarily. And this was the first time to systematically report the presence of PMFs in the leaves of Citrus reticulata Blanco, especially for polymethoxylated flavanones and chalcones, most of which were new compounds. The results indicated that the developed FS-PIL-DE coupled to DPIs analysis methodology could be employed as a rapid, effective technique to screen and identify target constituents from TCMs extracts and other organic matter mixtures whose compounds contained can also be classified into families based on the common carbon skeletons.

Graphical abstractAn effective strategy of FS-PIL-DE acquisition coupled to DPIs analysis for rapid identification of target constituents in TCMs has been developed on a hybrid LTQ-Orbitrap mass spectrometer.Figure optionsDownload full-size imageDownload as PowerPoint slide