An integrated analytical approach based on enhanced fragment ions interrogation and modified Kendrick mass defect filter data mining for in-depth chemical profiling of glucosinolates by ultra-high-pressure liquid chromatography coupled with Orbitrap high resolution mass spectrometry

Strategy of combining offline 2D LC‐MS with LC‐DIA‐MS/MS to accurately identify chemical compounds and for quality control of Dioscorea septemloba Thunb

“…A total of 127 compounds were identified preliminarily. Versatile modern mass spectrometers can enable the use of alternative MS scan methods for different experimental purposes, which are mainly divided in DIA and DDA techniques 34 . Then, in order to achieve rapid qualitative analysis of DST from different habitats, DIA was used with a 50 Da isolation window to achieve higher coverage of secondary fragments.…”

Development and validation of an UHPLC-Orbitrap-HRMS method for rapid determination of endogenous L-carnitine in patients on hemodialysis/peritoneal dialysis and its application to promote rational drug use

“…Modern mass spectrometry is usually equipped with mass analyzer with higher resolution and accuracy, such as time of flight (TOF) and Orbitrap (26). Most of the interfering ions are effectively eliminated by the narrow window of mass defect filtering (MDF) template, which enable the researchers to accurately capture the target molecular (27). The assay developed here incorporated matrix effects from different sources into quantitation for the first time.…”

Application of Large-Scale Molecular Prediction for Creating the Preferred Precursor Ions List to Enhance the Identification of Ginsenosides from the Flower Buds of Panax ginseng

“…16,17 In contrast, the DDA strategy is more easily accessible, which acquires the MS/MS data for a subset of the total ions relying on one or more permanent selection criteria, such as the intensity, isotopic pattern, neutral loss, diagnostic fragment ions, and included or excluded m/z. 18 As the conventional DDA mainly provides nonchimeric MS/ MS spectra, the coverage of unique biological metabolites can be less than 40% in one LC/MS/MS run. 16 Therefore, the inclusion of a precursor ions list (PIL) containing the targeted structure information in DDA was utilized to improve the sensitivity in characterizing those co-eluting minor metabolites.…”

“…Metabolite identification in highly complex matrices is of paramount importance for probing new biologically active compounds, due to their vital role in the discovery and development of new functional foods and drugs. − Moreover, the identification of prototype compounds and their metabolites is a challenging work, because of their intricate chemical constituents, massive endogenous interference, complicated metabolic pathways, and the low abundance of metabolites. − Nowadays, exceptionally powerful high-resolution and multistage MS instruments that facilitate a range of acquisition modes suitable for different experimental goals are available, − which mainly include data-independent acquisition (DIA; e.g., MS E ; all ion fragmentation, AIF; sequential window acquisition of all theoretical fragment ions, SWATH) and data-dependent acquisition (DDA). DIA can theoretically obtain the fragmentation data for all of the detected precursor ions, while spectral deconvolution to match between the precursors and the product ions is inevitable prior to the data interpretation. , In contrast, the DDA strategy is more easily accessible, which acquires the MS/MS data for a subset of the total ions relying on one or more permanent selection criteria, such as the intensity, isotopic pattern, neutral loss, diagnostic fragment ions, and included or excluded m / z . As the conventional DDA mainly provides nonchimeric MS/MS spectra, the coverage of unique biological metabolites can be less than 40% in one LC/MS/MS run .…”