scholarly journals Phenolic Profile of Grape Canes: Novel Compounds Identified by LC-ESI-LTQ-Orbitrap-MS

Molecules ◽  
2019 ◽  
Vol 24 (20) ◽  
pp. 3763 ◽  
Author(s):  
Saéz ◽  
Riquelme ◽  
Baer ◽  
Vallverdú-Queralt
Keyword(s):  
Mass Spectrometry ◽  
High Resolution Mass Spectrometry ◽  
Mass Spectrometry Analysis ◽  
Vitis Vinifera L ◽  
Economic Potential ◽  
Phenolic Profile ◽  
Spectrometry Analysis ◽  
Orbitrap Mass Spectrometry ◽  
Fragmentation Patterns ◽  
Polyphenolic Profile

Grape canes (Vitis vinifera L.) are a viticulture industry by-product with an important content of secondary metabolites, mainly polyphenols with a broad spectrum of demonstrated health benefits. Grape canes, therefore, have considerable economic potential as a source of high-value phytochemicals. In this work, liquid chromatography coupled with electrospray ionization hybrid linear trap quadrupole-Orbitrap mass spectrometry (LC–LTQ-Orbitrap) was used for the comprehensive identification of polyphenolic compounds in grape canes. Identification of polyphenols was performed by comparing their retention times, accurate mass measured, and mass fragmentation patterns with those of reference substances or available data in the literature. A total of 75 compounds were identified, including phenolic acids, flavanols, flavonols, flavanonols, flavanones, and stilbenoids. The most abundant polyphenols were proanthocyanidins and stilbenoids and their oligomers. Moreover, the high-resolution mass spectrometry analysis revealed the occurrence of 17 polyphenols never described before in grape canes, thereby providing a more complete polyphenolic profile of this potentially valuable by-product.

scholarly journals A Targeted Approach by High Resolution Mass Spectrometry to Reveal New Compounds in Raisins

Molecules ◽  
2020 ◽  
Vol 25 (6) ◽  
pp. 1281
Author(s):  
Danilo Escobar-Avello ◽  
Alexandra Olmo-Cunillera ◽  
Julián Lozano-Castellón ◽  
María Marhuenda-Muñoz ◽  
Anna Vallverdú-Queralt
Keyword(s):  
Mass Spectrometry ◽  
Ion Trap ◽  
High Resolution Mass Spectrometry ◽  
Vitis Vinifera L ◽  
Phenolic Profile ◽  
Orbitrap Mass Spectrometry ◽  
Phenolic Constituents ◽  
Phenolic Profiles ◽  
New Compounds ◽  
Targeted Approach

Raisins are dried grapes mostly obtained from cultivars of Vitis vinifera L. and are extensively consumed worldwide. They are rich in bioactive compounds such as polyphenols, which are associated with a broad range of health benefits. The aim of the present study was to compare the phenolic profiles of three different raisin varieties (Thompson seedless, Muscat, and sultanas). Total polyphenols (TPs) were evaluated by the Folin–Ciocalteu (F–C) assay and significant differences were observed among all raisin varieties. Furthermore, liquid chromatography coupled with electrospray ionization hybrid linear ion trap quadrupole-Orbitrap-mass spectrometry (LC/ESI-LTQ-Orbitrap-MS) was employed for the comprehensive identification of phenolic constituents. A total of 45 compounds were identified, including hydroxybenzoic and hydroxycinnamic acids, flavanoids, flavonoids, flavonols, flavones, and stilbenoids. The three varieties of raisins showed a similar phenolic profile, although the highest number of phenolic compounds was identified in Muscat raisins owing to the proanthocyanidins extracted from their seeds, while stilbenoids were not detected in the Thompson variety.

scholarly journals Non-targeted screening workflows for gas chromatography–high-resolution mass spectrometry analysis and identification of biomagnifying contaminants in biota samples

2020 ◽  
Author(s):  
Andriy Rebryk ◽  
Peter Haglund
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
High Resolution ◽  
Data Processing ◽  
High Resolution Mass Spectrometry ◽  
Mass Spectrometry Analysis ◽  
Spectrometry Analysis ◽  
High Resolution Mass ◽  
Diphenyl Ethers ◽  
Resolution Mass

Abstract The health of key species in the Baltic region has been impaired by exposure to anthropogenic hazardous substances (AHSs), which accumulate in organisms and are transferred through food chains. There is, thus, a need for comprehensive characterization of the occurrence and accumulation of AHSs in the ecosystem. In this study, we use a non-target screening (NTS) approach for this purpose. A major challenge in NTS of biological samples is the removal of matrix components such as lipids that may interfere with the detection and identification of compounds of interest. Here, we combine gel permeation chromatography with Florisil® column fractionation to achieve sufficient lipid removal for gas chromatography–high-resolution mass spectrometry analysis using electron ionization (EI) and electron capture negative ion chemical ionization (ECNI). In addition, we present new data processing workflows designed to systematically find and identify frequently occurring and biomagnifying AHSs, including known, emerging, and new contaminants. Using these workflows, we discovered a wide range of contaminants in tissue samples from blue mussels, fish, and marine mammals, and calculated their biomagnification factors (BMFs). Compounds with BMFs above 1 for herring and at least one marine mammal included legacy chlorinated pollutants (polychlorinated biphenyls, DDTs, chloro-benzenes/cyclohexanes, chlordanes, toxaphenes, dieldrin), polybrominated diphenyl ethers (PBDEs), and brominated biphenyls. However, there were also several halogenated natural products (halogenated methoxylated brominated diphenyl ethers, 1′-methyl-1,2′-bipyrroles, 1,1′-dimethyl-2,2′-bipyrroles, and the halogenated monoterpene mixed halogenated compound 1) as well as the novel flame retardant Dechlorane 602 and several polycyclic aromatic hydrocarbons, terpenoids, and steroids. The legacy pollutants exhibited the expected biomagnification behavior, demonstrating the utility of the unguided data processing workflow.

scholarly journals Distinguishing Intake of New Synthetic Cannabinoids ADB-PINACA and 5F-ADB-PINACA with Human Hepatocyte Metabolites and High-Resolution Mass Spectrometry

2017 ◽  
Vol 63 (5) ◽  
pp. 1008-1021 ◽  
Author(s):  
Jeremy Carlier ◽  
Xingxing Diao ◽  
Karl B Scheidweiler ◽  
Marilyn A Huestis
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Legal Status ◽  
High Resolution Mass Spectrometry ◽  
Synthetic Cannabinoids ◽  
Analysis Data ◽  
Mass Spectrometry Analysis ◽  
Spectrometry Analysis ◽  
High Resolution Mass ◽  
Resolution Mass

Abstract BACKGROUND ADB-PINACA and its 5-fluoropentyl analog 5F-ADB-PINACA are among the most potent synthetic cannabinoids tested to date, with several severe intoxication cases. ADB-PINACA and 5F-ADB-PINACA have a different legal status, depending on the country. Synthetic cannabinoid metabolites predominate in urine, making detection of specific metabolites the most reliable way for proving intake in clinical and forensic specimens. However, there are currently no data on ADB-PINACA and 5F-PINACA metabolism. The substitution of a single fluorine atom distinguishes the 2 molecules, which may share common major metabolites. For some legal applications, distinguishing between ADB-PINACA and 5F-PINACA intake is critical. For this reason, we determined the human metabolic fate of the 2 analogs. METHODS ADB-PINACA and 5F-PINACA were incubated for 3 h with pooled cryopreserved human hepatocytes, followed by liquid chromatography—high-resolution mass spectrometry analysis. Data were processed with Compound Discoverer. RESULTS We identified 19 and 12 major ADB-PINACA and 5F-ADB-PINACA metabolites, respectively. Major metabolic reactions included pentyl hydroxylation, hydroxylation followed by oxidation (ketone formation), and glucuronidation of ADB-PINACA, and oxidative defluorination followed by carboxylation of 5F-ADB-PINACA. CONCLUSIONS We recommend ADB-PINACA ketopentyl and hydroxypentyl, and ADB-PINACA 5-hydroxypentyl and pentanoic acid, as optimal markers for ADB-PINACA and 5F-ADB-PINACA intake, respectively. Since the 2 compounds present positional isomers as the primary metabolites, monitoring unique product ions and optimized chromatographic conditions are required for a clear distinction between ADB-PINACA and 5F-ADB-PINACA intake.

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