Zeitschriftenartikel: „HRMS Orbitrap“

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Dahibhate, Nilesh Lakshman, und Kundan Kumar. „Metabolite profiling of Bruguiera cylindrica reveals presence of potential bioactive compounds“. PeerJ Analytical Chemistry 4 (04.05.2022): e16. http://dx.doi.org/10.7717/peerj-achem.16.

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Bruguiera cylindrica parts are commonly used in Chinese and Indian traditional medicine to treat diarrhea, fever, and many ailments. The present study aims non targeted analysis of key secondary metabolites of B. cylindrica by gas chromatography mass spectrometry (GC-MS) and ultra-high performance liquid chromatography hybrid quadrupole-Exactive-Orbitrap high resolution mass spectrometry (UHPLC-Q-Exactive Orbitrap HRMS). GC-MS and UHPLC-Q-Exactive Orbitrap HRMS were utilized for metabolic profiling of ethyl acetate extract of B. cylindrica leaves. Key metabolites in the extract were identified and predicted based on chemical similarity using online databases such as ChemSpider and mzCloud. Thirty-six compounds belonging to different classes of secondary metabolites viz. flavonoids, fatty acids, fatty acid amides, carboxylic acids, and alkaloids were identified in the extract. Pentacyclic triterpenes like betulin, ursolic acid and a tropine, an alkaloid with potential pharmacological and therapeutic activities such as anticancer properties, neuromuscular blockers and antioxidants, were also identified. This study combined GC-MS and UHPLC-Q-Exactive Orbitrap HRMS with available online database for effective and rapid identification of bioactive metabolites in the ethyl acetate extract of mangrove without individual standard application. This is the first report on the HRMS based secondary metabolic profiling of B. cylindrica, with comprehensive map of its biologically important metabolites.

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Meng, Xianshuang, Yueguang Lv, Qing Lv, Yulin Deng, Hua Bai und Qiang Ma. „Direct analysis in real time coupled with quadrupole-Orbitrap high-resolution mass spectrometry for rapid analysis of pyrethroid preservatives in wooden food contact materials“. Analyst 145, Nr. 8 (2020): 2892–96. http://dx.doi.org/10.1039/c9an02619c.

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You, Youwen, Rachel M. Proctor, Kevin Guo, Xiaoqing Li, Evan Xue, Fuyu Guan und Mary A. Robinson. „Use of high resolution/accurate mass full scan/data-dependent acquisition for targeted/non-targeted screening in equine doping control“. Analytical Methods 13, Nr. 13 (2021): 1565–75. http://dx.doi.org/10.1039/d0ay02297g.

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A targeted/non-targeted LC-HRMS/MS method for equine doping screening analysis was developed using a QE-Plus Orbitrap mass spectrometer combined with an in-house built compound database and spectral library.

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Sah, Samyukta, Sylvia R. Yun, David A. Gaul, Andro Botros, Eun Young Park, Olga Kim, Jaeyeon Kim und Facundo M. Fernández. „Targeted Microchip Capillary Electrophoresis-Orbitrap Mass Spectrometry Metabolomics to Monitor Ovarian Cancer Progression“. Metabolites 12, Nr. 6 (09.06.2022): 532. http://dx.doi.org/10.3390/metabo12060532.

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The lack of effective screening strategies for high-grade serous carcinoma (HGSC), a subtype of ovarian cancer (OC) responsible for 70–80% of OC related deaths, emphasizes the need for new diagnostic markers and a better understanding of disease pathogenesis. Capillary electrophoresis (CE) coupled with high-resolution mass spectrometry (HRMS) offers high selectivity and sensitivity for ionic compounds, thereby enhancing biomarker discovery. Recent advances in CE-MS include small, chip-based CE systems coupled with nanoelectrospray ionization (nanoESI) to provide rapid, high-resolution analysis of biological specimens. Here, we describe the development of a targeted microchip (µ) CE-HRMS method, with an acquisition time of only 3 min and sample injection volume of 4nL, to analyze 40 target metabolites in serum samples from a triple-mutant (TKO) mouse model of HGSC. Extracted ion electropherograms showed sharp, baseline resolved peak shapes, even for structural isomers such as leucine and isoleucine. All calibration curves of the analytes maintained good linearity with an average R2 of 0.994, while detection limits were in the nM range. Thirty metabolites were detected in mouse serum with recoveries ranging from 78 to 120%, indicating minimal ionization suppression and good accuracy. We applied the µCE-HRMS method to biweekly-collected serum samples from TKO and TKO control mice. A time-resolved analysis revealed characteristic temporal trends for amino acids, nucleosides, and amino acid derivatives. These metabolic alterations are indicative of altered nucleotide biosynthesis and amino acid metabolism in HGSC development and progression. A comparison of the µCE-HRMS dataset with non-targeted ultra-high performance liquid chromatography (UHPLC)–MS results showed identical temporal trends for the five metabolites detected with both platforms, indicating the µCE-HRMS method performed satisfactorily in terms of capturing metabolic reprogramming due to HGSC progression while reducing the total data collection time three-fold.

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Cao, Shanshan, Min Hu, Lingli Yang, Meiqin Li, Zhen Shi, Wenming Cheng, Yazhong Zhang, Fei Chen, Sheng Wang und Qunlin Zhang. „Chemical Constituent Analysis of Ranunculus Sceleratus L. Using Ultra-High-Performance Liquid Chromatography Coupled with Quadrupole-Orbitrap High-Resolution Mass Spectrometry“. Molecules 27, Nr. 10 (20.05.2022): 3299. http://dx.doi.org/10.3390/molecules27103299.

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Ranunculus sceleratus L.(RS) has shown various pharmacological effects in traditional Chinese medicine. In our previous study, the positive therapeutic effect on α-naphthylisothiocyanate induced intrahepatic cholestasis in rats was obtained using TianJiu treatment with fresh RS. However, the chemical profile of RS has not been clearly clarified, which impedes the research progress on the therapeutic effect of RS. Herein, an ultra-high performance liquid chromatography coupled with quadrupole Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) method was developed to rapidly separate and identify multiple constituents in the 80% methanol extract of RS. A total of sixty-nine compounds (19 flavonoids, 22 organic acids, 6 coumarins, 4 lignans, 14 nitrogenous compounds, and 4 anthraquinones) were successfully characterized. A total of 12 of these compounds were unambiguously identified by standard samples. Their mass spectrometric fragmentation pathways were investigated. It is worth noting that flavonoids and lignans were identified for the first time in RS. In this study, we successfully provide the first comprehensive report on identifying major chemical constituents in RS by UHPLC-Q-Orbitrap HRMS. The obtained results enrich the RS chemical profile, paving the way for further phytochemical study, quality control, and pharmacological investigation of RS.

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Li, Kangcong, Yan Gao, Xiuqin Li, Yan Zhang, Benfeng Zhu und Qinghe Zhang. „Fragmentation Pathway of Organophosphorus Flame Retardants by Liquid Chromatography–Orbitrap-Based High-Resolution Mass Spectrometry“. Molecules 29, Nr. 3 (01.02.2024): 680. http://dx.doi.org/10.3390/molecules29030680.

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Organophosphorus flame retardants (OPFRs) have been widely used in polymeric materials owing to their flame retardant and plasticizing effects. Investigating the fragmentation pathway of OPFRs is of great necessity for further discovering and identifying novel pollutants using orbitrap-based high-resolution mass spectrometry (HRMS). A total of 25 OPFRs, including alkyl, halogenated, and aromatic types, were analyzed in this study. The fragmentation pathways of the OPFRs were investigated using orbitrap-based HRMS with high-energy collision dissociation (HCD) in positive mode. The major fragmentation pathways for the three types of OPFRs are greatly affected by the substituents. In detail, the alkyl and halogenated OPFRs underwent three McLafferty hydrogen rearrangements, wherein the substituents were gradually cleaved to form the structurally stable [H4PO4]+ (m/z = 98.9845) ions. In contrast, the aromatic OPFRs would cleave not only the C-O bond but also the P-O bond, depending on the substituents, to form fragment ions such as [C6H7O]+ (m/z = 95.0495) or [C7H7]+ (m/z = 91.0530), among others. Using HRMS improved the accuracy of fragment ion identification, and the pathway became more evident. These fragmentation laws can provide identification information in pollutant screening work and theoretical references for the structural characterization of compounds with diverse substituent structures.

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Laveriano-Santos, Emily P., María Marhuenda-Muñoz, Anna Vallverdú-Queralt, Miriam Martínez-Huélamo, Anna Tresserra-Rimbau, Elefterios Miliarakis, Camila Arancibia-Riveros et al. „Identification and Quantification of Urinary Microbial Phenolic Metabolites by HPLC-ESI-LTQ-Orbitrap-HRMS and Their Relationship with Dietary Polyphenols in Adolescents“. Antioxidants 11, Nr. 6 (14.06.2022): 1167. http://dx.doi.org/10.3390/antiox11061167.

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This study aimed to develop and validate a liquid chromatography/electrospray ionization-linear ion trap quadrupole-Orbitrap-high-resolution mass spectrometry (HPLC/ESI-LTQ-Orbitrap-HRMS) method to identify and quantify urinary microbial phenolic metabolites (MPM), as well as to explore the relationship between MPM and dietary (poly)phenols in Spanish adolescents. A total of 601 spot urine samples of adolescents aged 12.02 ± 0.41 years were analyzed. The quantitative method was validated for linearity, limit of detection, limit of quantification, recovery, intra- and inter-day accuracy and precision, as well as postpreparative stability according to the criteria established by the Association of Official Agricultural Chemists International. A total of 17 aglycones and 37 phase II MPM were identified and quantified in 601 spot urine samples. Phenolic acids were the most abundant urinary MPM, whereas stilbenes, hydroxytyrosol, and enterodiol were the least abundant. Urinary hydroxycoumarin acids (urolithins) were positively correlated with flavonoid and total (poly)phenol intake. An HPLC-ESI-LTQ-Orbitrap-HRMS method was developed and fully validated to quantify MPM. The new method was performed accurately and is suitable for MPM quantification in large epidemiological studies. Urinary lignans and urolithins are proposed as potential biomarkers of grain and nut intake in an adolescent population.

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Oberacher, Herbert, Vera Reinstadler, Marco Kreidl, Michael Stravs, Juliane Hollender und Emma Schymanski. „Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries“. Metabolites 9, Nr. 1 (23.12.2018): 3. http://dx.doi.org/10.3390/metabo9010003.

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Tandem mass spectral databases are indispensable for fast and reliable compound identification in nontargeted analysis with liquid chromatography–high resolution tandem mass spectrometry (LC-HRMS/MS), which is applied to a wide range of scientific fields. While many articles now review and compare spectral libraries, in this manuscript we investigate two high-quality and specialized collections from our respective institutes, recorded on different instruments (quadrupole time-of-flight or QqTOF vs. Orbitrap). The optimal range of collision energies for spectral comparison was evaluated using 233 overlapping compounds between the two libraries, revealing that spectra in the range of CE 20–50 eV on the QqTOF and 30–60 nominal collision energy units on the Orbitrap provided optimal matching results for these libraries. Applications to complex samples from the respective institutes revealed that the libraries, combined with a simple data mining approach to retrieve all spectra with precursor and fragment information, could confirm many validated target identifications and yield several new Level 2a (spectral match) identifications. While the results presented are not surprising in many ways, this article adds new results to the debate on the comparability of Orbitrap and QqTOF data and the application of spectral libraries to yield rapid and high-confidence tentative identifications in complex human and environmental samples.

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Mohamad Rafi, Mohamad Rafi, Triyani Hasanah Triyani Hasanah, Alfi Hudatul Karomah Alfi Hudatul Karomah, Ade Heri Mulyati Ade Heri Mulyati, Trivadila Trivadila, Min Rahminiwati Min Rahminiwati, Suminar Setiati Achmadi Suminar Setiati Achmadi und Dyah Iswantini Dyah Iswantini. „FTIR- and UHPLC-Q-Orbitrap HRMS-Based Metabolomics of Sonchus arvensis Extracts and Evaluation of Their Free Radical Scavenging Activity“. Sains Malaysiana 51, Nr. 10 (31.10.2022): 3261–69. http://dx.doi.org/10.17576/jsm-2022-5110-12.

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Sonchus arvensis, known as sowthistle, belongs to Asteraceae and contains numerous phenolic acids and flavonoids that exhibit antioxidants. The type of extraction solvent will affect biological activity level, resulting in different metabolite profiles that metabolomics approaches can evaluate by fingerprint analysis using FTIR spectrophotometry and UHPLC-Q-Orbitrap HRMS. Furthermore, the FTIR spectra and the metabolite profile of UHPLC-Q-Orbitrap HRMS were grouped using principal component analysis (PCA). This study aimed to clustering S. arvensis extracts based on different extracting solvents using the FTIR spectra and the detected metabolites and evaluate the free radical scavenging activity. The 50% ethanol extract gave higher free radical scavenging activity and more metabolites than the ethanol p.a. and water extracts. It indicates that the free radical scavenging activity is affected by the metabolites contained in the extract. Using a combination of the FTIR spectra and the peak area of the identified metabolites, S. arvensis extract can be grouped according to the extracting solvent. Thus, the extracting solvent affects the composition of the metabolites, resulting in different free radical scavenging activity levels.

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Wu, Yaning, Hongwei Zhang, Jianguang Zhu, Zhenling Zhang, Songbo Ma, Yongqi Zhao, Yiming Wang et al. „The Effect of Fermentation on the Chemical Constituents of Gastrodia Tuber Hallimasch Powder (GTHP) Estimated by UHPLC-Q-Orbitrap HRMS and HPLC“. Molecules 29, Nr. 7 (07.04.2024): 1663. http://dx.doi.org/10.3390/molecules29071663.

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Objective: To compare the effect of fermentation on the chemical constituents of Gastrodia Tuder Halimasch Powder (GTHP), to establish its fingerprinting and multicomponent content determination, and to provide a basis for the processing, handling, and clinical application of this herb. Methods: Ultra-high-performance liquid chromatography-quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) was used to conduct a preliminary analysis of the chemical constituents in GTHP before and after fermentation. High-performance liquid chromatography (HPLC) was used to determine some major differential components of GTHP and establish fingerprints. Cluster analysis (CA), and principal component analysis (PCA) were employed for comprehensive evaluation. Results: Seventy-nine compounds were identified, including flavonoids, organic acids, nucleosides, terpenoids, and others. The CA and PCA results showed that ten samples were divided into three groups. Through standard control and HPLC analysis, 10 compounds were identified from 22 peaks, namely uracil, guanosine, adenosine, 5-hydroxymethylfurfural (5-HMF), daidzin, genistin, glycitein, daidzein, genistein, and ergosterol. After fermentation, GTHP exhibited significantly higher contents of uracil, guanosine, adenosine, 5-hydroxymethylfurfural, and ergosterol and significantly lower genistein and daidzein contents. Conclusions: The UHPLC-Q-Orbitrap HRMS and HPLC methods can effectively identify a variety of chemical components before and after the fermentation of GTHP. This study provides a valuable reference for further research on the rational clinical application and quality control improvement of GTHP.

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Raml, Reingard, Maria Ratzer, Barbara Obermayer-Pietsch, Anton Mautner, Thomas R. Pieber, Frank M. Sinner und Christoph Magnes. „Quantifying vitamin D and its metabolites by LC/Orbitrap MS“. Analytical Methods 7, Nr. 20 (2015): 8961–66. http://dx.doi.org/10.1039/c5ay01583a.

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We developed a HPLC-HRMS method for the determination of 25(OH)D₂, 25(OH)D₃, epi-25(OH)D₃, and vitamins D₂and D₃as well as 24,25(OH)₂D₃.

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Dualde, Pablo, Clara Coscollà, Agustin Pastor und Vicent Yusà. „Optimization of Resolving Power, Fragmentation, and Mass Calibration in an Orbitrap Spectrometer for Analysis of 24 Pesticide Metabolites in Urine“. International Journal of Analytical Chemistry 2019 (17.04.2019): 1–12. http://dx.doi.org/10.1155/2019/1917369.

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Mass spectrometer parameters such as Resolving Power, type of fragmentation, and mass calibration mode were optimized in the analysis of 24 pesticide metabolites in human urine using Ultra-High Pressure Liquid Chromatography coupled to Orbitrap High-Resolution Mass Spectrometer (UHPLC-HRMS). The best results were achieved with a Resolving Power of 25,000 FWHM and by applying Collision Induced Dissociation fragmentation mode (40 eV).

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Umar, Abdul Halim, Diah Ratnadewi, Mohamad Rafi und Yohana Caecilia Sulistyaningsih. „Untargeted Metabolomics Analysis Using FTIR and UHPLC-Q-Orbitrap HRMS of Two Curculigo Species and Evaluation of Their Antioxidant and α-Glucosidase Inhibitory Activities“. Metabolites 11, Nr. 1 (08.01.2021): 42. http://dx.doi.org/10.3390/metabo11010042.

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Curculigo orchioides and C. latifolia have been used as traditional medicines such as antidiabetic and anticancer. This study measured the total phenolics and flavonoid contents as well as analyzed the functional groups and chemical compounds using Fourier-transform infrared (FTIR) spectra and UHPLC-Q-Orbitrap-HRMS profiling for the discrimination of plant parts, geographical origin, and compounds that presumably have a significant contribution as antioxidant and α-glucosidase inhibitors on both plants. The total phenolics and flavonoids contents in Curculigo species varied from 142.09 to 452.47 mg gallic acid equivalent (GAE/g) and from 0.82 to 5.44 mg quercetin equivalent (QE/g), respectively. The lowest IC50 for antioxidant and α-glucosidase inhibitory activities is presented by C. latifolia from a higher altitude region. Principal component analysis (PCA) from FTIR and UHPLC-Q-Orbitrap-HRMS data could discriminate the plant parts and geographical origin. Partial least squares (PLS) analysis has identified several functional groups, such as O–H, C–H, C=O, C–C, C–O, and chemical compounds, unknown-185 and unknown-85, that are most likely to contribute to the antioxidant and α-glucosidase inhibitory activities.

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Umar, Abdul Halim, Diah Ratnadewi, Mohamad Rafi und Yohana Caecilia Sulistyaningsih. „Untargeted Metabolomics Analysis Using FTIR and UHPLC-Q-Orbitrap HRMS of Two Curculigo Species and Evaluation of Their Antioxidant and α-Glucosidase Inhibitory Activities“. Metabolites 11, Nr. 1 (08.01.2021): 42. http://dx.doi.org/10.3390/metabo11010042.

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Curculigo orchioides and C. latifolia have been used as traditional medicines such as antidiabetic and anticancer. This study measured the total phenolics and flavonoid contents as well as analyzed the functional groups and chemical compounds using Fourier-transform infrared (FTIR) spectra and UHPLC-Q-Orbitrap-HRMS profiling for the discrimination of plant parts, geographical origin, and compounds that presumably have a significant contribution as antioxidant and α-glucosidase inhibitors on both plants. The total phenolics and flavonoids contents in Curculigo species varied from 142.09 to 452.47 mg gallic acid equivalent (GAE/g) and from 0.82 to 5.44 mg quercetin equivalent (QE/g), respectively. The lowest IC50 for antioxidant and α-glucosidase inhibitory activities is presented by C. latifolia from a higher altitude region. Principal component analysis (PCA) from FTIR and UHPLC-Q-Orbitrap-HRMS data could discriminate the plant parts and geographical origin. Partial least squares (PLS) analysis has identified several functional groups, such as O–H, C–H, C=O, C–C, C–O, and chemical compounds, unknown-185 and unknown-85, that are most likely to contribute to the antioxidant and α-glucosidase inhibitory activities.

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Roy-Lachapelle, Audrey, Sung Vo Duy, Gabriel Munoz, Quoc Tuc Dinh, Emmanuelle Bahl, Dana F. Simon und Sébastien Sauvé. „Analysis of multiclass cyanotoxins (microcystins, anabaenopeptins, cylindrospermopsin and anatoxins) in lake waters using on-line SPE liquid chromatography high-resolution Orbitrap mass spectrometry“. Analytical Methods 11, Nr. 41 (2019): 5289–300. http://dx.doi.org/10.1039/c9ay01132c.

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An on-line SPE-UHPLC-HRMS method was optimized for filtration, on-line SPE, and HRMS conditions for the rapid screening of 17 cyanotoxins. 8 cyanotoxins were detected with 75% of lakes containing MC-LR and 38% containing anabaenopeptins (A or B).

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Turhadi, Turhadi, Hamim Hamim, Munif Ghulamahdi und Miftahudin Miftahudin. „UHPLC-Q-Orbitrap HRMS-Based Metabolomic Reveal Biological Pathways Involved in Rice (Oryza sativa L.) under Fe Toxicity Stress“. Sains Malaysiana 52, Nr. 2 (28.02.2023): 513–31. http://dx.doi.org/10.17576/jsm-2023-5202-15.

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The iron (Fe) toxicity stress is still a serious problem in rice cultivation, especially on land with high Fe content. The Fe toxicity stress affects various complex physiological aspects of plants. The metabolomic analysis using LC-MS is expected to provide information about rice's metabolism regulation under Fe toxicity stress. The objective of this study was to show the biological pathway signature in rice after exposure to Fe toxicity stress using UHPLC-Q-Orbitrap HRMS-based metabolomic analysis. The two rice varieties, i.e., IR64 (Fe-sensitive) and Pokkali (Fe-tolerant) were analyzed their metabolites using UHPLC-Q-Orbitrap HRMS. The metabolite profiles of both varieties were analyzed using MetaboAnalyst 5.0 software. The results showed that Fe toxicity stress affected the metabolite profile in both root and shoot tissues of two rice varieties. A number of 102 metabolites were detected in root and shoot tissues of rice. The comprehensive univariate and multivariate analyses showed that 1-aminocyclopropane-1-carboxylate (ACC) in shoot tissues and galactose in root tissues was suggested as metabolite markers for Fe tolerance character of rice var. Pokkali. The genes encoded the enzymes involved in biosynthetic pathway of both metabolite markers could be a target to be explored for Fe toxicity tolerance in rice.

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Zheleva-Dimitrova, Dimitrina, Yulian Voynikov, Reneta Gevrenova und Vessela Balabanova. „A Comprehensive Phytochemical Analysis of Sideritis scardica Infusion Using Orbitrap UHPLC-HRMS“. Molecules 29, Nr. 1 (29.12.2023): 204. http://dx.doi.org/10.3390/molecules29010204.

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Sideritis scardica Griseb, also known as “mountain tea” and “Olympus tea” (Lamiaceae family) is an endemic plant from the mountainous regions of the Balkan Peninsula. In this study, we focused on an in-depth phytochemical analysis of S. scardica infusion using ultra-high-performance liquid chromatography hyphenated with high-resolution mass spectrometry (UHPLC–HRMS). Quantitative determination of the main secondary metabolites was carried out by UHPLC–HRMS analyses using the external standard method. The results revealed more than 100 metabolites, including five sugar acids and saccharides, 21 carboxylic, hydroxybenzoic, hydroxycinnamic acids, and derivatives, 15 acylquinic acids, 10 phenylpropanoid glycosides, four iridoid glycosides, 28 flavonoids, seven fatty acids, and four organosulfur compounds. Furthermore, a dereplication and fragmentation patterns of five caffeic acids oligomers and four acylhexaric acids was performed for the first time in S. scardica. Regarding the quantitative analysis, the phenylethanoid verbascoside (53) (151.54 ± 10.86 mg/g lyophilized infusion, li), the glycosides of isoscutellarein (78) (151.70 ± 14.78 mg/g li), methylisoscutelarein (82) (107.4 ± 9.07 mg/g li), and hypolaetin (79) (78.33 ± 3.29 mg/g li), as well as caffeic acid (20) (87.25 ± 6.54 mg/g li), were found to be the major compounds in S. scardica infusion. The performed state-of-the-art phytochemical analysis of S. scardica provides additional knowledge for the chemical constituents and usage of this valuable medicinal plant.

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Barbosa, Sergio, Naiara Pardo-Mates, Miriam Hidalgo-Serrano, Javier Saurina, Lluis Puignou und Oscar Núñez. „UHPLC-HRMS (orbitrap) fingerprinting in the classification and authentication of cranberry-based natural products and pharmaceuticals using multivariate calibration methods“. Analytical Methods 11, Nr. 26 (2019): 3341–49. http://dx.doi.org/10.1039/c9ay00636b.

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Windarsih, Anjar, Nor Kartini Abu Bakar, Dachriyanus, Nancy Dewi Yuliana, Florentinus Dika Octa Riswanto und Abdul Rohman. „Analysis of Pork in Beef Sausages Using LC-Orbitrap HRMS Untargeted Metabolomics Combined with Chemometrics for Halal Authentication Study“. Molecules 28, Nr. 16 (09.08.2023): 5964. http://dx.doi.org/10.3390/molecules28165964.

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Beef sausage (BS) is one of the most favored meat products due to its nutrition and good taste. However, for economic purposes, BS is often adulterated with pork by unethical players. Pork consumption is strictly prohibited for religions including Islam and Judaism. Therefore, advanced detection methods are highly required to warrant the halal authenticity of BS. This research aimed to develop a liquid chromatography–high-resolution mass spectrometry (LC–HRMS) method to determine the halal authenticity of BS using an untargeted metabolomics approach. LC–HRMS was capable of detecting various metabolites in BS and BS containing pork. The presence of pork in BS could be differentiated using principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) with high accuracy. PLS-DA perfectly classified authentic BS and BS containing pork in all concentration levels of pork with R2X = (0.821), R2Y(= 0.984), and Q2 = (0.795). The level of pork in BS was successfully predicted through partial least squares (PLS) and orthogonal PLS (OPLS) chemometrics. Both models gave high R2 (>0.99) actual and predicted values as well as few errors, indicating good accuracy and precision. Identification of discriminating metabolites’ potential as biomarker candidates through variable importance for projections (VIP) value revealed metabolites of 2-arachidonyl-sn-glycero-3-phosphoethanolamine, 3-hydroxyoctanoylcarnitine, 8Z,11Z,14Z-eicosatrienoic acid, D-(+)-galactose, oleamide, 3-hydroxyhexadecanoylcarnitine, arachidonic acid, and α-eleostearic acid as good indicators to detect pork. It can be concluded that LC–HRMS metabolomics combined with PCA, PLS-DA, PLS, and OPLS was successfully used to detect pork adulteration in beef sausages. The results imply that LC–HRMS untargeted metabolomics in combination with chemometrics is a promising alternative as an analytical technique to detect pork in sausage products. Further analysis of larger samples is required to warrant the reproducibility.

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Astudillo-Pascual, Marina, Irene Domínguez, Pedro A. Aguilera und Antonia Garrido Frenich. „New Phenolic Compounds in Posidonia oceanica Seagrass: A Comprehensive Array Using High Resolution Mass Spectrometry“. Plants 10, Nr. 5 (25.04.2021): 864. http://dx.doi.org/10.3390/plants10050864.

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The studies on the Posidonia oceanica Delile (P. oceanica) phenolic composition have been focused on the foliar tissues and have often neglected the phenolic compounds in rhizomes or roots alike. With the current improvements in high resolution mass spectrometry (HRMS) analyzers, such as the Orbitrap MS, there is a new opportunity to more deeply study P. oceanica. One of the benefits is the possibility of conducting an exhaustive phenolic monitoring, which is crucial in the search for new stressor-specific biomarkers of coastal deterioration. For this purpose, the different tissues (leaf, rhizome, and root) of P. oceanica seagrass from several marine sampling areas were analyzed through target, suspected, and non-target screenings. This paper brings a fast and tissues-specific extraction, as well as a detection method of phenolic compounds applying for the first time the potential of HRMS (Exactive Orbitrap) in P. oceanica samples. As a result, 42 phenolic compounds were satisfactorily detected, of which, to our knowledge, 24 were not previously reported in P. oceanica, such as naringenin, naringenin chalcone and pinocembrin, among others. Information here reported could be used for the evaluation of new stressor-specific biomarkers of coastal deterioration in the Mediterranean waters. Furthermore, the followed extraction and analytical method could be considered as a reference protocol in other studies on marine seagrasses due to the exhaustive search and satisfactory results.

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Suwanklang, Pornson, Thavaree Thilavech, Waree Limwikrant, Worawan Kitphati, Wasu Supharattanasitthi und Pattamapan Lomarat. „Analysis of Lutein Content in Microencapsulated Marigold Flower Extract (Tagetes erecta L.) Using UHPLC-Q-Orbitrap-HRMS and Its Cytotoxicity in ARPE-19 Cells“. Molecules 28, Nr. 16 (12.08.2023): 6025. http://dx.doi.org/10.3390/molecules28166025.

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Organic solvents are commonly used to extract lutein. However, they are toxic and are not environmental-friendly. There are only a few reports on the quantification of lutein. Therefore, this study aimed to determine a suitable extraction method by which to obtain lutein from marigold flower (Tagetes erecta L.), using coconut oil to evaluate the cytotoxicity of extract in ARPE-19 cells, to optimize the encapsulation process for the development of microencapsulated marigold flower extract, and to develop the method for analysis of lutein by using UHPLC-Q-Orbitrap-HRMS. Coconut oil was used for the extraction of marigold flowers with two different extraction methods: ultrasonication and microwave-assisted extraction. The UHPLC-Q-Orbitrap-HRMS condition for the analysis of lutein was successfully developed and validated. Marigold flower extract obtained using the microwave method had the highest lutein content of 27.22 ± 1.17 mg/g. A cytotoxicity study revealed that 16 µM of lutein from marigold extract was non-toxic to ARPE-19 cells. For the development of microencapsulated marigold extract, the ratio of oil to wall at 1:5 had the highest encapsulation efficiency and the highest lutein content. Extraction of lutein using coconut oil and the microwave method was the suitable method. The microencapsulated marigold extract can be applied for the development of functional ingredients.

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Barbosa, Sergio, Javier Saurina, Lluís Puignou und Oscar Núñez. „Classification and Authentication of Paprika by UHPLC-HRMS Fingerprinting and Multivariate Calibration Methods (PCA and PLS-DA)“. Foods 9, Nr. 4 (13.04.2020): 486. http://dx.doi.org/10.3390/foods9040486.

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In this study, the feasibility of non-targeted UHPLC-HRMS fingerprints as chemical descriptors to address the classification and authentication of paprika samples was evaluated. Non-targeted UHPLC-HRMS fingerprints were obtained after a simple sample extraction method and C18 reversed-phase separation. Fingerprinting data based on signal intensities as a function of m/z values and retention times were registered in negative ion mode using a q-Orbitrap high-resolution mass analyzer, and the obtained non-targeted UHPLC-HRMS fingerprints subjected to unsupervised principal component analysis (PCA) and supervised partial least squares regression-discriminant analysis (PLS-DA) to study sample discrimination and classification. A total of 105 paprika samples produced in three different regions, La Vera PDO and Murcia PDO, in Spain, and the Czech Republic, and all of them composed of samples of at least two different taste varieties, were analyzed. Non-targeted UHPLC-HRMS fingerprints demonstrated to be excellent sample chemical descriptors to achieve the authentication of paprika production regions with 100% sample classification rates by PLS-DA. Besides, the obtained fingerprints were also able to perfectly discriminate among the different paprika taste varieties in all the studied cases, even in the case of the different La Vera PDO paprika tastes (sweet, bittersweet, and spicy) which are produced in a very small region.

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Omelchun, Y., und A. Kobish. „Modern methods for the determination of pesticide residues in beekeeping products and for the diagnostics of bee poisoning“. Naukovij vìsnik veterinarnoï medicini, Nr. 2(176) (27.12.2022): 101–10. http://dx.doi.org/10.33245/2310-4902-2022-176-2-101-110.

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Intensification of agricultural production is associated with the use of a significant amount of pesticides, which negatively affects the environment and human health, and food products, including beekeeping products, accordingly require mandatory control of residual amounts of pesticides. This article provides a comparative analysis of the available chromatographic methods for pesticide residue research. The necessity of using modern chromatographic methods to determine residual amounts of pesticides in samples of dead bees and beekeeping products is well-founded. Chromatographic methods of studying these indicators in different types of matrices are a priority. They are effective methods of analysis, widely used due to their versatility - they allow the analysis of complex inorganic and organic compounds in various aggregate states. But one of the most common modern methods for pesticide determination is gas and liquid three-quadrupole tandem chromatography-mass spectrometry (GC and/or LC-MS/MS). The GC-MS/MS method provides quantitative determination of analytes at a level that is an order of magnitude higher than, for example, the gas single quadrupole mass spectrometry method. Modern methods of gas and liquid chromatography in combination with quadrupoletime-of-flight mass spectrometric detection (LC/Q-TOF/MS or GC/ Q-TOF/MS) also allow qualitative and quantitative multicomponent analysis of pesticides in beekeeping products. GC and LC systems combined with high-resolution Orbitrap MS (GC-HRMS(Q-Orbitrap)/LC-HRMS (Q-Orbitrap)) have higher sensitivity, enabling ultra-trace detection, and are the most sensitive screening method for multicomponent determination of pesticide residues. Thus, the latest chromatographic methods are able to meet the needs of analytical testing and research laboratories in the field of food safety, including beekeeping products. Key words: chromatographic methods, thin-layer chromatography, gas chromatography, liquid chromatography, mass spectrometry, multi-component analysis, pesticides, honey, dead bees.

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Sutor-Świeży, Katarzyna, Michał Antonik, Ewa Dziedzic, Monika Bieniasz, Przemysław Mielczarek, Łukasz Popenda, Karol Pasternak, Małgorzata Tyszka-Czochara und Sławomir Wybraniec. „Structural Studies on Diverse Betacyanin Classes in Matured Pigment-Rich Fruits of Basella alba L. and Basella alba L. var. ‘Rubra’ (Malabar Spinach)“. International Journal of Molecular Sciences 23, Nr. 19 (24.09.2022): 11243. http://dx.doi.org/10.3390/ijms231911243.

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Identification of betacyanins in Basella alba L. and Basella alba L. var. ‘Rubra’ fruits was performed by low- and high-resolution mass spectrometry (LRMS and HRMS) as well as 1H, 13C and two-dimensional NMR which revealed hitherto completely not known betacyanin classes in the plant kingdom. Especially, the presence of unique nitrogenous acyl moieties in the structures of the pigments was ascertained by the HRMS Orbitrap detection. Except for detected polar betacyanin glycosylated derivatives, presence of a series of previously not reported pigments such as malonylated betanidin 6-O-β-glusosides with their acyl migration isomers along with the evidence of the 3′′-hydroxy-butyrylated betacyanins is reported. The first complete NMR data were obtained for novel and principal acylated gomphrenins with hydroxycinnamic acids: 6′-O-E-caffeoyl-gomphrenin (malabarin), 6′-O-E-sinapoyl-gomphrenin (gandolin), 6′-O-E-4-coumaroyl-gomphrenin (globosin) and 6′-O-E-feruloyl-gomphrenin (basellin).

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Bastos, Katherine, Clarice Dias, Yuri Nascimento, Marcelo da Silva, Silvana Langassner, Ludger Wessjohann und Josean Tavares. „Identification of Phenolic Compounds from Hancornia speciosa (Apocynaceae) Leaves by UHPLC Orbitrap-HRMS“. Molecules 22, Nr. 1 (15.01.2017): 143. http://dx.doi.org/10.3390/molecules22010143.

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LIU, Q., H. A. AISA und R. ABDULLA. „QUALITATIVE ANALYSIS OF CHEMICAL CONSTITUENTS IN HYSSOPUS CUSPIDATUS BORISS. BY Q-ORBITRAP–HRMS“. Journal of Research in Pharmacy 27_special_issue_7, Nr. 27_special_issue_7 (2023): 95. http://dx.doi.org/10.29228/jrp.652.

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Sheng, Fang, Bangyan Hu, Qiang Jin, Jiangbo Wang, Cuiyun Wu und Zhengrong Luo. „The Analysis of Phenolic Compounds in Walnut Husk and Pellicle by UPLC-Q-Orbitrap HRMS and HPLC“. Molecules 26, Nr. 10 (19.05.2021): 3013. http://dx.doi.org/10.3390/molecules26103013.

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Husk and pellicle as the agri-food waste in the walnut-product industry are in soaring demand because of their rich polyphenol content. This study investigated the differential compounds related to walnut polyphenol between husk and pellicle during fruit development stage. By using ultra-high performance liquid chromatography-quadrupole-orbitrap (UHPLC-Q-Orbitrap), a total of 110 bioactive components, including hydrolysable tannins, flavonoids, phenolic acids and quinones, were tentatively identified, 33 of which were different between husk and pellicle. The trend of dynamic content of 16 polyphenols was clarified during walnut development stage by high-performance liquid chromatography (HPLC). This is the first time to comprehensive identification of phenolic compounds in walnut husk and pellicle, and our results indicated that the pellicle is a rich resource of polyphenols. The dynamic trend of some polyphenols was consistent with total phenols. The comprehensive characterization of walnut polyphenol and quantification of main phenolic compounds will be beneficial for understanding the potential application value of walnut and for exploiting its metabolism pathway.

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Zhang, Dandan, Weijian Wang, Haiyun Zhao, Song Wang, Mingyan Yu, Dongmei Zhang, Wenkun Liu, Qiangsheng Xie und Dejun Chen. „Structural Identification of Impurities in Pioglitazone Hydrochloride Preparations by 2D-UHPLC-Q-Exactive Orbitrap HRMS and Their Toxicity Prediction“. International Journal of Analytical Chemistry 2023 (17.10.2023): 1–12. http://dx.doi.org/10.1155/2023/2096521.

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Pharmaceutical companies and regulatory agencies have more and more concerns for impurities in pharmaceuticals and their toxicity. In this work, heart-cutting two-dimensional ultrahigh-performance liquid chromatography (2D-UHPLC) in combination with high-resolution mass spectrometry (HRMS) was used, setting HRMS as positive mode of electrospray ionization to identify five impurities in pioglitazone hydrochloride preparations. With the heart-cutting 2D-UHPLC and online desalting technique, the structures of five impurities were deduced in an analysis of MSn data. And three of them, Impurity-2, Impurity-3, and Impurity-5, have never been reported before. The fragmentation patterns of five impurities were proposed on a basis of accurate mass and fragment ions in this study. Since the toxicity of impurities is relevant to their structures, toxicology of all five impurities was predicted by three software tools, and the result showed that these compounds have good safety profile.

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Zhao, Lei, Hongjin Wang, Nannan Yuan, Guochun Yang, Jinwei Gao und Lixin Sun. „Identification of the Metabolites of Scutebarbatine A in Rat Plasma, Bile, Urine, and feces by Using Ultra-high-performance Liquid Chromatography Coupled with Q Exactive Hybrid Quadrupole-orbitrap High-resolution Mass Spectrometry“. Current Drug Metabolism 23, Nr. 1 (Januar 2022): 30–37. http://dx.doi.org/10.2174/1389200223666220126121253.

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Background: Scutebarbatine A is a new neo-Clerodane Diterpenoid Alkaloids from Scutellaria barbata, which has many pharmacological effects, such as anti-tumor, antibacterial, and anti-inflammatory. However, there are no studies on the metabolism of Scutebarbatine A. Objective: The objective of this study is to explore the metabolism of Scutebarbatine A in the body, the bile, plasma, urine, and feces samples of rats after administration were investigated. Methods: The biological samples were investigated using ultra-high-performance liquid chromatography coupled with Q Exactive hybrid quadrupole-orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap-HRMS). Results: A total of 20 metabolites were identified: 16 phase I metabolites and 4 phase II metabolites. The main metabolic pathways were hydrolysis, oxidation, hydrogenation, dehydration, and combination with sulfate. Conclusion: This study further elucidates the metabolism of Scutebarbatine A in rats and provides a reference for the study of its pharmacodynamic material basis and pharmacological mechanism.

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Barbosa, Sergio, Javier Saurina, Lluís Puignou und Oscar Núñez. „Targeted UHPLC–HRMS (Orbitrap) Polyphenolic and Capsaicinoid Profiling for the Chemometric Characterization and Classification of Paprika with Protected Designation of Origin (PDO) Attributes“. Molecules 25, Nr. 7 (01.04.2020): 1623. http://dx.doi.org/10.3390/molecules25071623.

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Society’s interest in the quality of food products with certain attributes has increased, the attribute of a Protected Designation of Origin (PDO) being an effective tool to guarantee the quality and geographical origin of a given food product. In Spain, two paprika production areas with PDO (La Vera and Murcia) are recognized. In the present work, targeted UHPLC-HRMS polyphenolic and capsaicinoid profiling through the TraceFinderTM screening software, using homemade accurate mass databases, was proposed as a source of chemical descriptors, to address the characterization, classification, and authentication of paprika. A total of 126 paprika samples from different production regions—Spain (La Vera PDO and Murcia PDO) and the Czech Republic, each including different flavor varieties, were analyzed. UHPLC-HRMS polyphenolic profiles showed to be good chemical descriptors to achieve paprika classification and authentication, based on the production region, through principal component analysis and partial least squares regression-discriminant analysis, with classification rates of 82%, 86%, and 100% for La Vera PDO, Murcia PDO, and the Czech Republic, respectively. In addition, a perfect classification was also accomplished among the flavor varieties for the Murcia PDO and Czech Republic samples. By employing the UHPLC-HRMS polyphenolic and capsaicinoid profiles as chemical descriptors, acceptable discrimination among La Vera PDO flavor varieties was also achieved.

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Dai, Liping, Shengnan Cai, Dake Chu, Rui Pang, Jianhao Deng, Xilong Zheng und Wei Dai. „Identification of Chemical Constituents in Blumea balsamifera Using UPLC–Q–Orbitrap HRMS and Evaluation of Their Antioxidant Activities“. Molecules 28, Nr. 11 (01.06.2023): 4504. http://dx.doi.org/10.3390/molecules28114504.

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Blumea balsamifera (L.) DC., a perennial herb in the Asteraceae family native to China and Southeast Asia, has a notable history of medicinal use due to its pharmacological properties. Using UPLC–Q–Orbitrap HRMS techniques, we systematically investigated the chemical constituents of this plant. A total of 31 constituents were identified, of which 14 were flavonoid compounds. Significantly, 18 of these compounds were identified in B. balsamifera for the first time. Furthermore, the mass spectrometry fragmentation patterns of significant chemical constituents identified in B. balsamifera were analyzed, providing important insights into their structural characteristics. The in vitro antioxidative potential of the methanol extract of B. balsamifera was assessed using DPPH and ABTS free-radical-scavenging assays, total antioxidative capacity, and reducing power. The antioxidative activity exhibited a direct correlation with the mass concentration of the extract, with IC50 values of 105.1 ± 0.503 μg/mL and 12.49 ± 0.341 μg/mL for DPPH and ABTS, respectively. For total antioxidant capacity, the absorbance was 0.454 ± 0.009 at 400 μg/mL. In addition, the reducing power was 1.099 ± 0.03 at 2000 μg/mL. This study affirms that UPLC–Q–Orbitrap HRMS can effectively discern the chemical constituents in B. balsamifera, primarily its flavonoid compounds, and substantiates its antioxidative properties. This underscores its potential utility as a natural antioxidant in the food, pharmaceutical, and cosmetics sectors. This research provides a valuable theoretical basis and reference value for the comprehensive development and utilization of B. balsamifera and expands our understanding of this medicinally valuable plant.

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Motyka, Sara, Barbara Kusznierewicz, Halina Ekiert, Izabela Korona-Głowniak und Agnieszka Szopa. „Comparative Analysis of Metabolic Variations, Antioxidant Profiles and Antimicrobial Activity of Salvia hispanica (Chia) Seed, Sprout, Leaf, Flower, Root and Herb Extracts“. Molecules 28, Nr. 6 (17.03.2023): 2728. http://dx.doi.org/10.3390/molecules28062728.

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The purpose of this study was to evaluate the phytochemical profiles of the seeds, sprouts, leaves, flowers, roots and herb of Salvia hispanica and to demonstrate their significant contribution to antioxidant and antimicrobial activities. Applied methods were: HPLC-DAD coupled with post-column derivatization with ABTS reagent, untargeted metabolomics performed by LC-Q-Orbitrap HRMS, and two-fold micro-dilution broth method, which involved suspending a solution of tested compounds dissolved in DMSO in Mueller–Hinton broth for bacteria or Mueller–Hinton broth with 2% glucose for fungi. Metabolomic profiling using LC-Q-Orbitrap HRMS used in this study yielded the identification and preliminary characterization of one hundred fifteen compounds. The dominant class of compounds was terpenoids (31 compounds), followed by flavonoids (21 compounds), phenolic acids and derivatives (19 compounds), organic acids (16 compounds) and others (fatty acids, sugars and unidentified compounds). The organic and phenolic acids were the most abundant classes in terms of total peak area, with distribution depending on the plant raw materials obtained from S. hispanica. The main compound among this class for all types of extracts was rosmarinic acid which was proven to be the most abundant for antioxidant potential. All tested extracts exhibited considerable antibacterial and antifungal activity. The strongest bioactivity was found in leaf extracts, which presented bactericidal activity against Gram-positive bacteria (S. aureus, S. epidermidis, M. luteus and E. faecalis). The work represents the first compendium of knowledge comparing different S. hispanica plant raw materials in terms of the profile of biologically active metabolites and their contribution to antioxidant, antimicrobial and antifungal activity.

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Fadhila, Salma Iza, Elok Kamilah Hayati, Mohamad Rafi und Akhmad Sabarudin. „EFFECT OF ETHANOL-WATER CONCENTRATION AS EXTRACTION SOLVENT ON ANTIOXIDANT ACTIVITY OF Acalypha indica“. al-Kimiya 10, Nr. 2 (31.12.2023): 133–42. http://dx.doi.org/10.15575/ak.v10i2.30081.

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Acalypha indica is an abundant and obtainable wild weed plant in Indonesia. This is a possible opportunity to enhance its utility. The effect of free radicals is one of the factors that contribute to oxidative stress in the body, which can lead to cell damage and trigger various diseases. Plants rich in antioxidants can inhibit free radical reactions and protect the body from oxidative stress. In this study, we conducted the identification of major metabolite compounds using UHPLC-Q-Orbitrap HRMS from 70% ethanol extracts of Acalypha indica. We also performed phytochemical and antioxidant activity tests with various concentrations of ethanol-water solvents including water, 30%, 50%, 70% ethanol, and absolute ethanol to determine the optimal extraction conditions and the influence of solvent concentration on the antioxidant activity of Acalypha indica extract. The results of UHPLC-Q-Orbitrap HRMS identification showed that the 70% ethanol extract of Acalypha indica contains 10 major compounds suspected to correlate with its antioxidant activity. These include five flavonoids compounds (palasitrin, vitexin 2"-o-p-coumarate, isorhamnetin 3- (3",6"-di-p-coumarylglucoside), peucenin, and sulfuretin), two amino acid compounds (2-amino-3-carboxymuconic acid semialdehyde and N-Acetyl-L-phenylalanine), two carboxylic acid compound (citric acid and traumatic acid), and one phenolic compound (quinic acid). Phytochemical tests show positive results for flavonoids, tannins, alkaloids, and triterpenoids in each of water, 30%, 50%, 70% ethanol, and absolute ethanol extracts. The best antioxidant activity was obtained from the 70% ethanol extract with an IC50 value of 47.064 ppm, categorizing it as an extremely strong antioxidant.

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Windarsih, A., N. K. A. Bakar, A. Rohman, F. D. O. Riswanto und Y. Erwanto. „Untargeted lipidomics approach using LC-Orbitrap HRMS to discriminate lard from beef tallow and chicken fat for the authentification of halal“. Grasas y Aceites 74, Nr. 3 (10.10.2023): e512. http://dx.doi.org/10.3989/gya.0980221.

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This research aimed to perform a lipidomics study using liquid chromatography-high resolution mass spectrometry (LC-HRMS) to identify lard, beef tallow and chicken fat. A total of 292, 345, and 403 lipid compounds were observed in lard, beef tallow, and chicken fat, respectively. The lipid groups of AcHexStE (acyl hexosyl stigmasterol ester), biotinylPE (biotinylphosphoetanolamine), LPC (lysophosphatidylcholine), MePC (monoetherphosphatidylcholine), PC (phosphatidylcholine) and PI (phosphoinocitol) were found to be specific for lard. The principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) successfully differentiated lard from beef tallow and chicken fat. This research suggested that the untargeted lipidomics technique using LC-HRMS combined with chemometrics could be used to discriminate lard from beef tallow and chicken fat. This method is a promising technique for the detection of lard adulteration in beef tallow and chicken fat for halal authentication purposes.

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Jia, Wei, Rong Zhang, Zhenbao Zhu und Lin Shi. „LC-Q-Orbitrap HRMS-based proteomics reveals potential nutritional function of goat whey fraction“. Journal of Functional Foods 82 (Juli 2021): 104502. http://dx.doi.org/10.1016/j.jff.2021.104502.

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Vallverdú-Queralt, Anna, Emmanuelle Meudec, Matthias Eder, Rosa M. Lamuela-Raventos, Nicolas Sommerer und Véronique Cheynier. „Targeted filtering reduces the complexity of UHPLC-Orbitrap-HRMS data to decipher polyphenol polymerization“. Food Chemistry 227 (Juli 2017): 255–63. http://dx.doi.org/10.1016/j.foodchem.2017.01.106.

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Chiesa, Luca Maria, Maria Nobile, Elisa Pasquale, Claudia Balzaretti, Petra Cagnardi, Doriana Tedesco, Sara Panseri und Francesco Arioli. „Detection of perfluoroalkyl acids and sulphonates in Italian eel samples by HPLC-HRMS Orbitrap“. Chemosphere 193 (Februar 2018): 358–64. http://dx.doi.org/10.1016/j.chemosphere.2017.10.082.

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Karomah, Alfi Hudatul, Mohamad Rafi, Dewi Anggraini Septaningsih, Auliya Ilmiawati, Utami Dyah Safitri, Nanik Siti Aminah, Muhamad Insanu und Abdul Rohman. „UHPLC-Q-Orbitrap HRMS-based Untargeted Metabolomics of Sida rhombifolia Leaves and Stem Extracts“. HAYATI Journal of Biosciences 30, Nr. 4 (11.05.2023): 770–78. http://dx.doi.org/10.4308/hjb.30.4.770-778.

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Sida rhombifolia, also known as sidaguri in Indonesia, is a medicinal plant commonly used as a herbal medicine because of its metabolite and biological activities. One of the several factors that affect plant metabolite composition and concentration is the use of plant parts. In this study, the experiment aimed to identify the metabolite profile in the leaves and stem extracts of S. rhombifolia using UHPLC-Q-Orbitrap HRMS-based untargeted metabolomics. The samples were distinguished by principal component analysis (PCA). Extraction of metabolites was conducted by sonication for approximately 30 min with 70% ethanol as the extraction solvent; 28 metabolites were identified. Seven metabolites were identified only in the leaves, three were identified only in the stems, and 18 other metabolites were identified in both the leaves and stems. These metabolites were categorized as flavonoids, triterpenoids, alkaloids, coumarins, phenolic aldehydes, phenolic acids, ecdysteroids, fatty acids, and monoterpene lactones. Based on the classification results, PCA grouped the leaves and stem extracts of S. rhombifolia using the peak area variables of the identified metabolites.

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Castaldo, Luigi, Luana Izzo, Alfonso Narváez, Yelko Rodríguez-Carrasco, Michela Grosso und Alberto Ritieni. „Colon Bioaccessibility under In Vitro Gastrointestinal Digestion of Different Coffee Brews Chemically Profiled through UHPLC-Q-Orbitrap HRMS“. Foods 10, Nr. 1 (17.01.2021): 179. http://dx.doi.org/10.3390/foods10010179.

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Coffee represents one of the most traditionally consumed beverages worldwide, containing a broad range of human health–related compounds. According to previous studies, regular coffee consumption may display protective effects against colorectal cancer and other chronic diseases. The main goal of this research was to evaluate the bioaccessibility of phenolic content and variation in antioxidant capacity of three different types of coffee brews after simulated gastrointestinal digestion. This would allow to elucidate how antioxidant compounds present in coffee may exert their effect on the human body, especially in the colonic stage. Moreover, the content of bioactive compounds namely chlorogenic acids (CGAs, n = 11) and caffeine was also assessed throughout ultra-high-performance liquid chromatography followed by high-resolution Orbitrap mass spectrometry (UHPLC-Q-Orbitrap HRMS). The three main isomers of caffeoylquinic acid constituted the highest fraction of CGAs present in the samples, accounting for 66.0% to 70.9% of total CGAs. The bioaccessibility of coffee polyphenols significantly increased in digested samples from 45.9% to 62.9% at the end of the colonic passage, compared to the non-digested samples. These results point to the colonic stage as the major biological site of action of the active antioxidant coffee compounds.

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Miralles, Pablo, Vicent Yusà, Yovana Sanchís und Clara Coscollà. „Determination of 60 Migrant Substances in Plastic Food Contact Materials by Vortex-Assisted Liquid-Liquid Extraction and GC-Q-Orbitrap HRMS“. Molecules 26, Nr. 24 (16.12.2021): 7640. http://dx.doi.org/10.3390/molecules26247640.

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A GC-HRMS analytical method for the determination of 60 migrant substances, including aldehydes, ketones, phthalates and other plasticizers, phenol derivatives, acrylates, and methacrylates, in plastic food contact materials (FCM) has been developed and validated. The proposed method includes migration tests, according to Commission Regulation (EU) 10/2011, using four food simulants (A, B, C, and D1), followed by vortex-assisted liquid–liquid extraction (VA-LLE) and GC-Q-Orbitrap HRMS analysis in selected ion monitoring (SIM) mode, with a resolving power of 30,000 FWHM and a mass accuracy ≤5 ppm. The method was validated, showing satisfactory linearity (R2 ≥ 0.98 from 40 to 400 µg L−1), limits of quantification (40 µg L−1), precision (RSD, 0.6–12.6%), and relative recovery (81–120%). The proposed method was applied to the analysis of field samples, including an epoxy-coated tin food can, a drinking bottle made of Tritan copolyester, a disposable glass made of polycarbonate, and a baby feeding bottle made of polypropylene, showing that they were in compliance with the current European regulation regarding the studied substances.

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García-Seval, Víctor, Javier Saurina, Sònia Sentellas und Oscar Núñez. „Characterization and Classification of Spanish Honey by Non-Targeted LC–HRMS (Orbitrap) Fingerprinting and Multivariate Chemometric Methods“. Molecules 27, Nr. 23 (30.11.2022): 8357. http://dx.doi.org/10.3390/molecules27238357.

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A non-targeted LC–HRMS fingerprinting methodology based on a C18 reversed-phase mode under universal gradient elution using an Orbitrap mass analyzer was developed to characterize and classify Spanish honey samples. A simple sample treatment consisting of honey dissolution with water and a 1:1 dilution with methanol was proposed. A total of 136 honey samples belonging to different blossom and honeydew honeys from different botanical varieties produced in different Spanish geographical regions were analyzed. The obtained LC–HRMS fingerprints were employed as sample chemical descriptors for honey pattern recognition by principal component analysis (PCA) and partial least squares–discriminant analysis (PLS–DA). The results demonstrated a superior honey classification and discrimination capability with respect to previous non-targeted HPLC–UV fingerprinting approaches, with them being able to discriminate and authenticate the honey samples according to their botanical origins. Overall, noteworthy cross-validation multiclass predictions were accomplished with sensitivity and specificity values higher than 96.2%, except for orange/lemon blossom (BL) and rosemary (RO) blossom-honeys. The proposed methodology was also able to classify and authenticate the climatic geographical production region of the analyzed honey samples, with cross-validation sensitivity and specificity values higher than 87.1% and classification errors below 10.5%.

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Luo, Y. R., C. Yun, K. L. Lynch und K. Comstock. „A High-Resolution Liquid Chromatography-Mass Spectrometry Method for Identification of Toxic Natural Products in Clinical Cases“. American Journal of Clinical Pathology 154, Supplement_1 (Oktober 2020): S128. http://dx.doi.org/10.1093/ajcp/aqaa161.280.

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Abstract Introduction/Objective Many natural products have biological effects on humans and animals. Poisoning caused by natural products is often found in clinical toxicology cases. Liquid chromatography-high-resolution-mass spectrometry (LC-HRMS) has recently emerged as a powerful analytical tool for large-scale target screening, and the application of LC-HRMS can be expanded to solve the clinical cases of natural product poisoning. Methods The LC-HRMS method is based on a spectral library of 121 natural products. The spectral library was constructed by analyzing standards either in a Q-TOF mass spectrometer (only MS2 spectra acquired) or in an Orbitrap Tribrid mass spectrometer (MS2 and MS3 spectra acquired). Results The LC-HRMS method was verified for the limit of detection (LOD) and matrix effects in both serum and urine matrices. For each compound, the LOD was evaluated from 1.0 ng/ml to 1000 ng/ml for urine samples and from 0.50 ng/ml to 500 ng/ml for serum samples. The matrix effects were determined at three concentration levels andranged from 30.4% to 123.5% for urine samples and from 23.4% to 132.9% for serum samples. The LC-HRMS method was successfully applied to identify the culprits in three clinical cases. In addition, the combined use of MS2 and MS3 spectra enhanced the accuracy of compound identification, in library search reducing the importance of retention time that varies among instruments and consumable lots. In Case 1, the patient presented with paresthesias, arrhythmias, and stiffened arms and legs. The toxic alkaloid aconitine was identified in the serum sample and the extract of herbs that the patient ingested. In Case 2, the patients presented with weakness, dizziness, and vomiting. The symptoms were caused by mistakenly taking Nicotiana glauca leaves and the alkaloid anabasine was identified as the culprit. In Case 3, the patients were suspected of intoxicated by taking too much extract of lupini beans. The culprit alkaloids from lupini beans lupanine and sparteine were found in the serum samples. Conclusion The involvement of a toxicology laboratory with the capability to perform the LC-HRMS method and with experience in the investigation of undifferentiated cases provides a unique diagnostic advantage in cases where exposure to toxic substances is possible.

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Tsagkaris, Aristeidis S., Nela Prusova, Zbynek Dzuman, Jana Pulkrabova und Jana Hajslova. „Regulated and Non-Regulated Mycotoxin Detection in Cereal Matrices Using an Ultra-High-Performance Liquid Chromatography High-Resolution Mass Spectrometry (UHPLC-HRMS) Method“. Toxins 13, Nr. 11 (05.11.2021): 783. http://dx.doi.org/10.3390/toxins13110783.

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Cereals represent a widely consumed food commodity that might be contaminated by mycotoxins, resulting not only in potential consumer health risks upon dietary exposure but also significant financial losses due to contaminated batch disposal. Thus, continuous improvement of the performance characteristics of methods to enable an effective monitoring of such contaminants in food supply is highly needed. In this study, an ultra-high-performance liquid chromatography coupled to a hybrid quadrupole orbitrap mass analyzer (UHPLC-q-Orbitrap MS) method was optimized and validated in wheat, maize and rye flour matrices. Nineteen analytes were monitored, including both regulated mycotoxins, e.g., ochratoxin A (OTA) or deoxynivalenol (DON), and non-regulated mycotoxins, such as ergot alkaloids (EAs), which are analytes that are expected to be regulated soon in the EU. Low limits of quantification (LOQ) at the part per trillion level were achieved as well as wide linear ranges (four orders of magnitude) and recovery rates within the 68–104% range. Overall, the developed method attained fit-for-purpose results and it highlights the applicability of high-resolution mass spectrometry (HRMS) detection in mycotoxin food analysis.

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Voynikov, Yulian, Vessela Balabanova, Reneta Gevrenova und Dimitrina Zheleva-Dimitrova. „Chemophenetic Approach to Selected Senecioneae Species, Combining Morphometric and UHPLC-HRMS Analyses“. Plants 12, Nr. 2 (14.01.2023): 390. http://dx.doi.org/10.3390/plants12020390.

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Herein, a chemophenetic significance, based on the phenolic metabolite profiling of three Senecio (S. hercynicus, S. ovatus, and S. rupestris) and two Jacobaea species (J. pancicii and J. maritima), coupled to morphometric data, is presented. A set of twelve morphometric characters were recorded from each plant species and used as predictor variables in a linear discriminant analysis (LDA) model. From a total 75 observations (15 from each of the five species), the model correctly assumed their species’ membership, except for 2 observations. Among the studied species, S. hercynicus and S. ovatus presented the greatest morphological similarity. A phytochemical profiling of phenolic specialized metabolites by UHPLC-Orbitrap-MS revealed 46 hydroxybenzoic, hydroxycinnamic, and acylquinic acids and their derivatives, 1 coumarin and 21 flavonoids. Hierarchical and PCA clustering applied to the phytochemical data corroborated the similarity of S. hercynicus and S. ovatus, observed in the morphometric analysis. This study contributes to the phylogenetic relationships between the tribe Senecioneae taxa and highlights the chemophenetic similarity/dissimilarity of the studied species belonging to Senecio and Jacobaea genera.

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Izzo, Luana, Luigi Castaldo, Alfonso Narváez, Giulia Graziani, Anna Gaspari, Yelko Rodríguez-Carrasco und Alberto Ritieni. „Analysis of Phenolic Compounds in Commercial Cannabis sativa L. Inflorescences Using UHPLC-Q-Orbitrap HRMS“. Molecules 25, Nr. 3 (31.01.2020): 631. http://dx.doi.org/10.3390/molecules25030631.

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Industrial hemp (Cannabis sativa L. Family Cannabaceae) contains a vast number of bioactive relevant compounds, namely polyphenols including flavonoids, phenolic acids, phenol amides, and lignanamides, well known for their therapeutic properties. Nowadays, many polyphenols-containing products made of herbal extracts are marketed, claiming to exert health-promoting effects. In this context, industrial hemp inflorescence may represent an innovative source of bioactive compounds to be used in nutraceutical formulations. The aim of this work was to provide a comprehensive analysis of the polyphenolic fraction contained in polar extracts of four different commercial cultivars (Kompoti, Tiborszallasi, Antal, and Carmagnola Cs) of hemp inflorescences through spectrophotometric (TPC, DPPH tests) and spectrometry measurement (UHPLC-Q-Orbitrap HRMS). Results highlighted a high content of cannflavin A and B in inflorescence analyzed samples, which appear to be cannabis-specific, with a mean value of 61.8 and 84.5 mg/kg, meaning a ten-to-hundred times increase compared to other parts of the plant. Among flavonols, quercetin-3-glucoside reached up to 285.9 mg/kg in the Carmagnola CS cultivar. Catechin and epicatechin were the most representative flavanols, with a mean concentration of 53.3 and 66.2 mg/kg, respectively, for all cultivars. Total polyphenolic content in inflorescence samples was quantified in the range of 10.51 to 52.58 mg GAE/g and free radical-scavenging included in the range from 27.5 to 77.6 mmol trolox/kg. Therefore, C. sativa inflorescence could be considered as a potential novel source of polyphenols intended for nutraceutical formulations.

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Yu, Bo, Yang Wang, Zhou Geng, Yuchen Qu, Jie Pan und Qing Zhai. „Establishment and validation of analytical methods for 15 hazardous drugs by UPLC-Q/Orbitrap-HRMS“. Annals of Translational Medicine 10, Nr. 12 (Juni 2022): 686. http://dx.doi.org/10.21037/atm-22-2330.

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Wang, Ling, Jianxin Fan, Xuemei Qin und Zhenyu Li. „Rapid discrimination of raw and sulfur-fumigated Farfarae Flos based on UHPLC-Q-Orbitrap HRMS“. European Food Research and Technology 247, Nr. 8 (18.05.2021): 1921–31. http://dx.doi.org/10.1007/s00217-021-03760-8.

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Cheng, Wen-ming, Qun-lin Zhang, Ze-hua Wu, Zhi-yong Zhang, Yi-ru Miao, Fan Peng und Chun-ru Li. „Identification and determination of myriocin in Isaria cicadae and its allies by LTQ-Orbitrap-HRMS“. Mycology 8, Nr. 4 (02.10.2017): 286–92. http://dx.doi.org/10.1080/21501203.2017.1383319.

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Nannou, Christina I., Vasiliki I. Boti und Triantafyllos A. Albanis. „A modified QuEChERS approach for the analysis of pharmaceuticals in sediments by LC-Orbitrap HRMS“. Analytical and Bioanalytical Chemistry 411, Nr. 7 (09.01.2019): 1383–96. http://dx.doi.org/10.1007/s00216-018-01570-8.

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Joye, Timothée, Christèle Widmer, Bernard Favrat, Marc Augsburger und Aurélien Thomas. „Parallel Reaction Monitoring-Based Quantification of Cannabinoids in Whole Blood“. Journal of Analytical Toxicology 44, Nr. 6 (05.02.2020): 541–48. http://dx.doi.org/10.1093/jat/bkz113.

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Abstract Cannabis is the most consumed drug of abuse, making it the primary target for identification and quantification in human whole blood regarding forensic and clinical toxicology analyses. Among biological matrices, blood is the reference for toxicological interpretation. A highly sensitive and selective liquid chromatography (LC) hyphenated with high-resolution mass spectrometry (HRMS) was developed for the quantification of Δ9-tetrahydrocannabinol (THC), 11-hydroxytetrahydrocannabinol (THC-OH), 11-nor-9-carboxy-tetrahydrocannabinol (THC-COOH) and cannabidiol (CBD). Those cannabinoids were extracted from 1 mL of whole blood by a simple liquid–liquid extraction (LLE) in acidic conditions. HRMS was performed on an Orbitrap-based instrument using its trapping capabilities and increased selectivity for parallel reaction monitoring (PRM) quantification in positive polarity with a negative polarity switching for THC-OH and THC-COOH. Although selected reaction monitoring (SRM) and PRM-targeted methods have similar performance in terms of linearity, dynamic range, precision and repeatability, Orbitrap-based PRM provides a higher specificity due to the use of high-resolution mode separating background ions from the targeted molecules. The method was fully validated according to guidelines set forth by the “Société Française des Sciences et des Techniques Pharmaceutiques” (SFSTP). Trueness was measured below 107% for all tested concentrations. Repeatability and intermediate precision were found to be lower than 12% while the assay was found to be linear in the concentration range of 0.4–20 ng/mL for THC, THC-OH and CBD and of 2–100 ng/mL for THC-COOH. Recovery (RE) and matrix effect (ME) ranged from 70.6 to 102.5% and from −40 to 6.6%, respectively. The validated method provides an efficient procedure for the simultaneous and rapid quantification of cannabinoids in PRM mode providing an alternative over classical SRM.

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