Application of terpenoids for the remediation of environmental water polluted with bisphenol A and its analogs using an in silico approach.

Nowadays, there is a global concern over water quality and the impact of contamination on both natural ecosystems and human well-being. Plastics, ubiquitous in modern life, may release harmful chemicals when they reach aquatic environments. Among them, bisphenol A (BPA) and its alternatives, such as bisphenol S (BPS), bisphenol F (BPF), and others, are of special concern because their presence in water systems can have detrimental effects on human health and aquatic organisms due to their endocrine-disrupting properties.

n-Alkanes formed by methyl-methylene addition as a source of meteoritic aliphatics.

Aliphatics prevail in asteroids, comets, meteorites and other bodies in our solar system. They are also found in the interstellar and circumstellar media both in gas-phase and in dust grains. Among aliphatics, linear alkanes (n-CH) are known to survive in carbonaceous chondrites in hundreds to thousands of parts per billion, encompassing sequences from CH to n-CH.

Prebiotic potential of new sweeteners based on the simultaneous biosynthesis of galactooligosaccharides and enzymatically modified steviol glycosides.

Prebiotics are known for their health-promoting functions associated with the modulation of the colonic microbiota and the products of fermentation. Recently, single-pot syntheses of galactooligosaccharides in combination with steviol glycosides (mSG-GOS) have been developed. This work was conducted to evaluate their prebiotic effect by using faecal inoculum from healthy human donors during in vitro batch fermentations.

Prebiotic Potential of a New Sweetener Based on Galactooligosaccharides and Modified Mogrosides.

This study was conducted to investigate the sweetness intensity and the potential fecal microbiome modulation of galactooligosaccharides in combination with enzymatically modified mogrosides (mMV-GOS), both generated through a patented single-pot synthesis. Sweetness intensity was performed by trained sensory panelists. The impact on the human fecal microbiome was evaluated by pH-controlled batch fermentation, and bacterial populations and organic acid concentrations were measured by qPCR and GC-FID, respectively.

Metal-catalyst-free gas-phase synthesis of long-chain hydrocarbons.

Development of sustainable processes for hydrocarbons synthesis is a fundamental challenge in chemistry since these are of unquestionable importance for the production of many essential synthetic chemicals, materials and carbon-based fuels. Current industrial processes rely on non-abundant metal catalysts, temperatures of hundreds of Celsius and pressures of tens of bars. We propose an alternative gas phase process under mild reaction conditions using only atomic carbon, molecular hydrogen and an inert carrier gas.

High-Yield Synthesis of Transglycosylated Mogrosides Improves the Flavor Profile of Monk Fruit Extract Sweeteners.

Luo Han Guo fruit extract (), mainly composed of mogroside V (50%), could be considered a suitable alternative to free sugars; however, its commercial applications are limited by its unpleasant off-notes. In the present work, a central composite design method was employed to optimize the transglycosylation of a mogroside extract using cyclodextrin glucosyltransferases (CGTases) from three different bacteriological sources (, sp., and sp.

Transglycosylation of Steviol Glycosides and Rebaudioside A: Synthesis Optimization, Structural Analysis and Sensory Profiles.

To improve flavor profiles, three cyclodextrin glucosyltransferases (CGTases) from different bacteriological sources, , sp. and sp., were used with an extract of steviol glycosides (SVglys) and rebaudioside A (RebA) as acceptor substrates in two parallel sets of reactions.

Congener-specific determination of hydroxylated polychlorinated biphenyls by polar-embedded reversed-phase liquid chromatography-tandem mass spectrometry.

This paper reports the development of an LC-ESI-MS method for the sensitive determination of hydroxylated polychlorinated biphenyls (OH-PCBs) in human serum samples. Congener-specific separation was achieved by using a polar-embedded stationary phase, previously optimized for the working group, which provided better separation of isobaric compounds than the common octadecylsilane phases. MS fragmentation patterns and energies showed differences among OH-PCB congeners, mainly depending on the position of OH-group and the number of chlorine atoms in the molecule, although the most intense transitions were always those corresponding to the neutral loss of an HCl group from the quasi-molecular ion cluster.

Advances in structure elucidation of low molecular weight carbohydrates by liquid chromatography-multiple-stage mass spectrometry analysis.

Oligosaccharides are gaining importance because of their beneficial properties in human health. They normally appear in natural and synthetic products as complex mixtures of different monomeric units, glycosidic linkages and degrees of polymerization, being disaccharides and trisaccharides usually the most abundant ones. Although liquid chromatography-mass spectrometry is a useful technique for oligosaccharides analysis, the similarity of their structures makes difficult their characterization.

Evaluation of different ionic liquid stationary phases for the analysis of carbohydrates by gas chromatography-mass spectrometry.

Five commercial ionic liquid (IL) columns have been evaluated for the first time for the gas chromatography-mass spectrometry (GC-MS) analysis of low molecular weight carbohydrate (LMWC) standards (mono-, di-, and trisaccharides, inositols, and iminosugars). A previous derivatization step was necessary to convert the LMWCs into their volatile and stable derivatives. Compared with conventional GC stationary phases, such as HP-1 and Supelcowax 10, IL columns have shown a different selectivity in the separation of target compounds.

Direct quantification of inorganic iodine in seawater by mixed-mode liquid chromatography-electrospray ionization-mass spectrometry.

Atmospheric iodine plays a relevant role in climate change. Bearing in mind that most of this iodine comes from the oceans, analytical methods capable of determining iodine in a challenging matrix as seawater are necessary. In this work, the first method capable of direct determination of total inorganic iodine in seawater at subnanomolar level based on mixed-mode liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS) without any sample treatment is presented.

Proanthocyanidin Characterization and Bioactivity of Extracts from Different Parts of Uncaria tomentosa L. (Cat's Claw).

Apart from alkaloids, bioactive properties of L. have been attributed to its phenolic constituents. Although there are some reports concerning low-molecular-weight polyphenols in , its polymeric phenolic composition has been scarcely studied.

A comprehensive profiling of sulfatides in myelin from mouse brain using liquid chromatography coupled to high-resolution accurate tandem mass spectrometry.

Sulfatides are sulfoglycolipids found in the myelin sheath. The composition ratio of sulfatide molecular species changes with age, and it has also been associated with the pathogenesis of various human central nervous system diseases. However, profiling sulfatides in biological samples is difficult, due to the great variety of molecular species.

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples.

Although qualitative strategies based on direct injection mass spectrometry (DIMS) have recently emerged as an alternative for the rapid classification of food samples, the potential of these approaches in quantitative tasks has scarcely been addressed to date. In this paper, the applicability of different multivariate regression procedures to data collected by DIMS from simulated mixtures has been evaluated. The most relevant factors affecting quantitation, such as random noise, the number of calibration samples, type of validation, mixture complexity and similarity of mass spectra, were also considered and comprehensively discussed.

Insight into the retention processes of phthalate metabolites on different liquid chromatography stationary phases for the development of improved separation methods.

The retention behavior of nine MPAEs has been studied, using commercial LC columns with octadecylsilane (ODS), phenyl, and amide-type SPs. First, it was found that the use of methanol in the mobile phase is not advisable, because induce a transesterification reaction of MPAEs in the electrospray ion source, regardless of the SP used. On the other hand, different responses were observed when representing the logarithm of retention factors (k) vs.

Characterization of post-translationally modified peptides by hydrophilic interaction and reverse phase liquid chromatography coupled to quadrupole-time-of-flight mass spectrometry.

This work explores the use of both hydrophilic interaction liquid chromatography (HILIC) and reverse phase liquid chromatography (RPLC) for the separation and subsequent characterization of bovine caseinomacropeptide (CMP) phosphopeptides and O-glycopeptides using a quadrupole-time-of-flight (QTOF) mass spectrometer with electrospray ionization. Two neutral, ethylene bridged hybrid (BEH) amide and polyhydroxyethyl aspartamide (PHEA), and a zwitterionic, sulfobetaine (ZIC), stationary phases were used for the HILIC mode, whilst an octadecylsilane (C18) stationary phase was employed for the RPLC separation. Overall, developed HILIC-QTOF method using the ZIC or BEH amide stationary phases resulted to be the most efficient methods to separate and characterize post-translationally modified (PTM) peptides without the need of any previous fractionation or derivatization step.

On the influence of column temperature on the isothermal retention indices of structurally different solutes on a poly(dimethylsiloxane) capillary column.

The dependence of isothermal retention indices (I) on column temperature over a wide temperature range has been studied for solutes belonging to nine chemical functions on a capillary column coated with poly(100% dimethyl siloxane). I values for some solutes are reported for the first time on capillary columns. I values increased with increasing column temperature, with the exception of the linear alcohols and the esters, which decreased with increasing temperature, and of cyclobutanol, 2-butanone, 2-pentanone, 1-butylamine and 1-pentylamine that showed a well-defined minimum in the 358-377K range.

Characterization by the solvation parameter model of the retention properties of commercial ionic liquid columns for gas chromatography.

For the first time, four commercial ionic liquid columns (SLB-IL59, SLB-IL76, SLB-IL82 and SLB-IL100) for gas chromatography have been comprehensively evaluated in terms of efficiency, polarity and solvation properties. Grob tests and McReynolds constants showed that they were all high-efficiency columns of high polarity, but with low inertness to compounds with hydrogen bonding capabilities. The solvation parameter model was used to characterize the solvation interactions of the four columns in the 80-160°C temperature range.

In vitro fermentation of a red wine extract by human gut microbiota: changes in microbial groups and formation of phenolic metabolites.

An in vitro batch culture fermentation experiment was conducted with fecal inocula from three healthy volunteers in the presence and absence of a red wine extract. Changes in main bacterial groups were determined by FISH during a 48 h fermentation period. The catabolism of main flavonoids (i.

Behaviour of the isothermal retention indices of n-alkylbenzenes on stationary phases of different polarity.

Isothermal retention indices (I) of benzene, toluene, ethylbenzene, n-propylbenzene and n-butylbenzene were determined at 323-423 K on twelve WCOT capillary columns covering a broad stationary phase polarity spectrum. These I values have been tested carrying out a comparison with the NIST database values. The effect of the stationary phase polarity on I values was studied.

Hydrophilic interaction liquid chromatography coupled to mass spectrometry for the characterization of prebiotic galactooligosaccharides.

Three different stationary phases (sulfoalkylbetaine zwitterionic, polyhydroxyethyl aspartamide and ethylene bridge hybrid (BEH) with trifunctionally bonded amide), operating at hydrophilic interaction liquid chromatographic (HILIC) mode, have been assayed and compared for the analysis of complex mixtures of galactooligosaccharides (GOS). Chromatographic methods have been optimized to obtain the best separation between two consecutive galactose containing standards and maltodextrins, measured on the basis of resolution. Influence of several factors such as chemical modifiers (formic acid, ammonium acetate and ammonium hydroxide), organic solvent and gradients of the mobile phases in the separation of oligosaccharides have been studied.

Detection of two minor phosphorylation sites for bovine κ-casein macropeptide by reversed-phase liquid chromatography-tandem mass spectrometry.

This work addresses the characterization of phosphopeptides in bovine κ-casein macropeptide by reversed-phase liquid chromatography-electrospray ionization-tandem mass spectrometry (RPLC-ESI-MS(2)). Two different mass spectrometers, equipped with an ion trap (IT) or a quadrupole time-of-flight (Q-TOF) analyzer, were used to perform an accurate phosphorylation site assignment. A total of 8 phosphopeptides from 26 identified peptides were characterized.

Solvation molar enthalpies and heat capacities of n-alkanes and n-alkylbenzenes on stationary phases of wide-ranging polarity.

A comparison of the most usual gas chromatographic methods for the calculation of partial molar enthalpies of solvation (Δ(sol)H(o)) has been carried out. Those methods based on the fitting of lnV(g) or ln(k/T) vs. 1/T and ln(k/T) vs.

Characterization and optimization by experimental design of a liquid chromatographic method for the separation of hydroxylated polychlorinated biphenyls on a polar-embedded stationary phase.

Traditionally, the determination of hydroxylated polychlorinated biphenyls (OH-PCBs) has been carried out by gas chromatography (GC). However, the gas chromatographic behavior and sensitivity of this type of hydroxylated compounds are not always satisfactory, hence a prior derivatization of the OH-PCBs must be performed. Therefore, the development of liquid chromatographic methods should prove to be a very interesting task aimed at dealing with the instrumental determination of OH-PCBs.

Development of a new method using HILIC-tandem mass spectrometry for the characterization of O-sialoglycopeptides from proteolytically digested caseinomacropeptide.

This work addresses the optimization of HILIC (hydrophilic interaction liquid chromatography)-ESI-MS(n) conditions for the comprehensive characterization of O-glycopeptides from proteolytically digested caseinomacropeptide. O-Glycopeptides were satisfactorily analysed on a zwitterionic HILIC column based on their glycan structure and amino acid sequence. The contribution of ionic interactions to the retention of charged glycopeptides was found to be substantial.