Online ligand screening for cytochrome C from herbal medicines through "four-in-one" measurement.

Affinity-oriented online ligand screening with LC coupled to different detectors is widely popular to capture active compounds from herbal medicines (HMs). However, false-positive extensively occurs because insufficient information is recorded for the existence and stability of ligand-protein complex. Here, efforts were made to advance the hit confidences via configuring post-column infusion-LC-energy-resolved-affinity MS (PCI-LC-ER-AMS) to achieve "four-in-one" monitoring of: 1) response decrement of potential ligands; 2) response decrement of protein; 3) ions relating to ligand-protein complexes; and 4) ligand-protein binding strength.

Quantitative comparison of bile acid glucuronides sub-metabolome between intrahepatic cholestasis and healthy pregnant women.

Because of the pathological indication and the physiological functions, bile acids (BAs) have occupied the research hotspot in recent decades. Although extensive efforts have been paid onto BAs sub-metabolome characterization, as the subfamily, BA glucuronides (gluA-BAs) profile is seldom concerned. Here, we made efforts to develop a LC-MS/MS program enabling quantitative gluA-BAs sub-metabolome characterization and to explore the differential species in serum between intrahepatic cholestasis of pregnancy (ICP) patients and healthy subjects.

Serially coupled column liquid chromatography: An alternative separation tool.

Despite the rapid development of liquid chromatography (LC) in recent decades, it remains a challenge to achieve the desired chromatographic separation of complex matrices using a single column. Multi-column LC techniques, particularly serially coupled column LC (SCC-LC), have emerged as a promising solution to overcome this challenge. While more attention has been focused on heart-cutting or comprehensive two-dimensional LC, reviews specifically focusing on SCC-LC, which offers advantages in terms of precision and facile instrumentation, are scarce.

MS/MS fingerprint comparison between adjacent generations enables substructure identification: Flavonoid glycosides as cases.

MS/MS spectrum matching currently serves as a favored means to identify the concerned metabolites attributing to the accessibility of several famous databases. However, the rule that takes the entire structure into account frequently leads to "0 hit" when inquiring MS/MS (usually MS) spectrum in the databases. Conjugation plays an important role for the high-level structural diversity of metabolites in all organisms, and a given conjugate usually consists of two or more substructures.

Two-dimensional code enables visibly mapping herbal medicine chemome: an application in Ganoderma lucidum.

Background: Chemical profile provides the pronounced evidence for herbal medicine (HM) authentication; however, the chemome is extremely sophisticated. Fortunately, two-dimensional (2D) code, as a quick response means, is conceptually able to store abundant information, exactly fulfilling the chemical information storage demands of HMs.

Methods: We here attempted to denote both MS[Formula: see text] and MS[Formula: see text] dataset of HM with a single 2D-code chart.

Integrated strategy for widely targeted metabolome characterization of Peucedani Radix.

Herbal medicines (HMs) are widely recognized as extremely complicated matrices, resulting in a great challenge for the existing analytical approaches to characterize the widely targeted metabolome. The primary obstacles include high-level structural diversity, broad concentration range, large polarity span, insufficient authentic compounds and frequent occurrences of isomers, even enantiomers. Here, we aimed to propose an integrated strategy being able to circumvent the technical barriers, and a well-known HM namely Peucedani Radix was employed to illustrate and justify the applicability.

Widely quasi-quantitative analysis enables temporal bile acids-targeted metabolomics in rat after oral administration of ursodeoxycholic acid.

Bile acid (BA) pool homeostasis can be disturbed when cholestasis, and ursodeoxycholic acid (UDCA) treatment is able to rectify the perturbed pool. Efforts were made here to propose a strategy enabling BAs-focused widely quantitative metabolomics and subsequently to lucubrate BA pool fluctuation trajectory in rats after dosing UDCA. A so-called universal metabolome standard (UMS) sample containing numerous natural BAs was constructed by involving various available BAs-enriched matrices.

Rapid tryptic peptide mapping of human serum albumin using DI-MS/MS.

In recent decades, proteinic drugs, in particular monoclonal antibodies, are taking the leading role of small molecule drugs, and peptide mapping relying on liquid chromatography-tandem mass spectrometry (LC-MS/MS) is an emerging approach to substitute the role of a ligand-binding assay for the quality control of the proteinic drugs. However, such LC-MS/MS approaches extensively suffer from time-intensive measurements, leading to a limited throughput. To achieve accelerated measurements, here, the potential of DI-MS/MS towards tryptic peptide mapping was evaluated through comparing with well-defined LC-MS/MS means, and human serum albumin (HSA) was employed as the representative protein for applicability illustration.

Quality structural annotation for the metabolites of chlorogenic acid in rat.

Chlorogenic acid (CA) serves as a principal contributor for the health benefit spectrum of tea; however, its metabolism pattern hasn't been completely clarified. We attempted here to profile CA metabolism through fortifying isomer identification ability onto LC-MS/MS. Online energy-resolved MS was applied to configure full collision energy ramp-MS spectrum.

[Rapid chemome profiling of Cistanche salsa using DI-MS/MS~(ALL)].

The current study aims to rapidly and comprehensively profile the chemical composition of Cistanche salsa using direct infusion coupled with MS/MS~(ALL)(DI-MS/MS~(ALL)). The C. salsa extract was directly imported into electrospray ionization(ESI) source of quadrupole time-of-flight(Q-TOF) mass spectrometer with an infusion pump at a flow rate of 10 μL·min~(-1).

Online pressurized liquid extraction enables directly chemical analysis of herbal medicines: A mini review.

Extraction is responsible for transferring components from solid materials into solvent. Tedious extraction procedures are usually involved in liquid chromatography-based chemical analysis of herbal medicines (HMs), resulting in extensive consumptions of organic solvents, time, energy, and materials, as well as the significant chemical degradation risks for those labile compounds. Fortunately, an emerging online pressurized liquid extraction (OLE, also known as online liquid extraction) technique has been developed for the achievement of directly chemical analysis for solid matrices in recent years, and in a short period, this versatile technique has been widely applied for the chemical analysis of HMs.

[Rapid chemome profiling of chemical components of Lonicerae Japonicae Flos using DI-MS/MS~(ALL)].

A new method of MS/MS~(ALL) was designed to sequentially record a MS~2 spectrum at each unit mass window through gas phase fractionation concept, so as to offer an opportunity for universal MS~2 spectral recording with direct infusion(DI). As a proof-of-concept, DI-MS/MS~(ALL) was applied for rapid chemome profiling of a famous herbal medicine named Lonicerae Japonicae Flos. After each MS~2 spectrum was correlated to its precursor ion, the structural annotation was conducted by applying well-defined mass cracking rules, matching the mass spectral data with literatures and referring to those accessible databases.

Integrated Strategy Drives Direct Infusion-Tandem Mass Spectrometry as an Eligible Tool for Shotgun Pseudo-Targeted Metabolomics of Medicinal Plants.

Direct infusion (DI) has an extraordinary high-throughput advantage. Pseudo-targeted metabolomics (PTM) has been demonstrated integrating the merits of both nontargeted and targeted metabolomics. Herein, we attempted to implant DI into the PTM concept to configure a new strategy allowing shotgun PTM.

Online energy-resolved MS boosts the potential of LC-MS towards metabolite characterization of salidroside and tyrosol.

Although currently serving as the workhorse for metabolite characterization, one of the most challenging tasks for LC-MS is isomeric differentiation because isomers frequently yield identical quasi-molecular ions and fragmented ion species. Our previous studies have demonstrated that online energy-resolved MS (ER-MS) is an orthogonal technique for MS/MS experiments to facilitate isomeric identification. Herein, attempts were made for the in-depth characterization of the metabolic profiles of an effective natural product named salidroside (SA) in rats using LC coupled with three-dimensional mass spectrometry (LC-3D MS) that was configured by MS, MS and online ER-MS as 1, 2, and 3 dimensions, respectively.

[Chemome profiling and comparison of three Orobanche medicinal plants].

Several Orobanche medicinal plants sometimes served as alternative sources of Cistanches Herba, attributing to the benefits such as tonifying kidney, strengthening tendons and bones. Among them, O. coerulescens, O.