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Quantitative mass spectrometry imaging (qMSI): A tutorial J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-16 Russell R. Kibbe, David C. Muddiman
Mass spectrometry imaging (MSI) is an analytical technique that enables the simultaneous detection of hundreds to thousands of chemical species while retaining their spatial information; usually, MSI is applied to biological tissues. Combining these elements can create ion images, which allows for the identification and localization of multiple chemical species within the sample. Being able to produce
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Estimation of thermodynamic and physicochemical properties of the alkali astatides: On the bond strength of molecular astatine (At2) and the hydration enthalpy of astatide (At−) J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-16 Peter C. Burgers, Lona Zeneyedpour, Theo M. Luider, John L. Holmes
The recent accurate and precise determination of the electron affinity (EA) of the astatine atom At0 warrants a re‐investigation of the estimated thermodynamic properties of At0 and astatine containing molecules as this EA was found to be much lower (by 0.4 eV) than previous estimated values. In this contribution we estimate, from available data sources, the following thermodynamic and physicochemical
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Discerning the stability behaviour of mavacamten availing liquid chromatography‐mass spectrometry and nuclear magnetic resonance spectroscopy: In silico toxicity and mutagenicity prediction of degradation products J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-06 Vijaya Madhyanapu Golla, Mallika Kalyan, Upasana Gholap, Hara Prasad Padhy, Roshitha K. Ramachandran, Gananadhamu Samanthula
The present study aimed to separate, identify, and characterise the degradation products formed when mavacamten is exposed to stress degradation as well as the stability of the drug in various environments and also to understand its degradation chemistry. Prediction of in silico toxicity and mutagenicity was aimed at the observed degradation products. Stress degradation along with stability studies
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-06
No abstract is available for this article.
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Spatial neurolipidomics—MALDI mass spectrometry imaging of lipids in brain pathologies J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-06 Durga Jha, Kaj Blennow, Henrik Zetterberg, Jeffrey N. Savas, Jörg Hanrieder
Given the complexity of nervous tissues, understanding neurochemical pathophysiology puts high demands on bioanalytical techniques with respect to specificity and sensitivity. Mass spectrometry imaging (MSI) has evolved to become an important, biochemical imaging technology for spatial biology in biological and translational research. The technique facilitates comprehensive, sensitive elucidation of
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A general, most basic rule for ion dissociation: Protonated molecules J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-06 Adriano Reis, Rodinei Augusti, Marcos N. Eberlin
Contrary to the common but potentially misleading belief that when a protonated molecule is excited, it is its most stable protomer that will mandatorily dissociate, we demonstrate herein that, when rationalizing or predicting the chemistry of such ions, we should always search for the most labile protomer. This “most labile protomer” rule, based on the mobile proton model, states therefore that when
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Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety J. Mass Spectrom. (IF 2.3) Pub Date : 2024-03-06 Manjeet Bhatia
Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2024-02-21
No abstract is available for this article.
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Mass spectrometric study of low energy Cs+ ion-induced sputtered fragmentation of PADC polymer J. Mass Spectrom. (IF 2.3) Pub Date : 2024-02-04 Muhammad Sabbtain Abbas, Bilal Jehanzaib, Shahzad Hussain, Abid Mahmood, Riaz Ahmad
In this study, low-energy cesium (Cs+) ion-induced sputtered fragmentation of poly allyl diglycol carbonate (PADC) was investigated using mass spectrometry. The collision-induced dissociation mechanism revealed emission of various fragments, including monoatomic (H−, C1−, O1−), diatomic (C2−), and multiatomic (C3−, CO2−, C2O2−, C3O2−) species within the Cs+ ion energy range of 1–5 keV. The anion current
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What a difference a chlorine makes: The remarkable unimolecular ion chemistry of phenyl formate and phenyl chloroformate J. Mass Spectrom. (IF 2.3) Pub Date : 2024-02-04 Bethany Lowe, Alejandro L. Cardona, Juana Salas, Andras Bodi, Paul M. Mayer, Maxi A. Burgos Paci
Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy and tandem mass spectrometry were employed to explore the ionisation and dissociative ionisation of phenyl formate (PF) and phenyl chloroformate (PCF). The threshold photoelectron spectra of both compounds are featureless and lack a definitive origin transition, owing to the internal rotation of the formate functional group relative
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Comparison of radium-226 separation methods based on chromatographic and extraction resins for its determination by ICP-MS in drinking waters J. Mass Spectrom. (IF 2.3) Pub Date : 2024-02-04 Marine Roulier, Pascale Anabelle Baya, Steeve Roberge, Dominic Larivière
Over the past century, human activities have contributed to the release of 226Ra (t½ = 1,600 y) in the environment, increasing the potential risks for human exposure and thus prompting scientists to monitor it. Inductively coupled plasma mass spectrometry (ICP-MS) is an alternative to alpha-spectrometry for the quantification of 226Ra. However, the performances of radioanalytical procedures are rarely
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Addressing challenges with evaluating hydrogen-selective membrane performance by quadrupole mass spectrometry J. Mass Spectrom. (IF 2.3) Pub Date : 2024-02-02 Ardita Kurtishaj, Marko Žumer, Vincenc Nemanič, Uroš Cvelbar
Hydrogen separation using nanostructured membranes has gained research attention because of its potential to produce high-purity hydrogen by separating gases at the molecular level. Quadrupole mass spectrometry (QMS) is one method to evaluate these membranes' effectiveness in separating hydrogen from gas mixtures. However, quantifying gases in a mixture with QMS is challenging, especially when heavier
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Ion mobility–tandem mass spectrometry of bulky tert-butyl thiol ligated gold nanoparticles J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-24 Kalpani H. Wijesinghe, Christopher Hood, Daniell Mattern, Laurence A. Angel, Amala Dass
Gold nanoparticles (AuNPs) synthesized in the 1–3 nm range have a specific number of gold core atoms and outer protecting ligands. They have become one of the “hot topics” in recent decades because of their interesting physical and chemical properties. The characterization of their structures is usually achieved by crystal X-ray diffraction although the structures of some AuNPs remain unknown because
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Assessing the performance of a targeted absolute quantification isotope dilution liquid chromatograhy tandem mass spectrometry assay versus a commercial nontargeted relative quantification assay for detection of three major perfluoroalkyls in human blood J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-23 Samira Salihovic, Linda Dunder, Monica Lind, Lars Lind
Isotope dilution ultrahigh-performance liquid chromatography coupled to tandem mass spectrometry (UHPLC–MS/MS) is commonly used for trace analysis of polyfluoroalkyl and perfluoroalkyl substances (PFAS) in difficult matrices. Commercial nontargeted analysis of major PFAS where relative concentrations are obtained cost effectively is rapidly emerging and is claimed to provide comparable results to that
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Application of sandpaper spray ionization mass spectrometry to comprehensively examine maple leaves infected with distinct fungi J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-23 Leonardo Parasecolo, Laurentiu G. Dabija, Rani Shouk, Dani Shouk, Rodinei Augusti, Demian R. Ifa
This study describes a novel application for sandpaper spray ionization mass spectrometry (SPS-MS), to examine the surface of maple tree (Acer sp.) leaves. By comparing mass spectrometry fingerprints, healthy leaves from those infected with powdery mildew and Rhytisma acerinum were distinguished. Leaves were grated with sandpaper, cut into triangles, and placed before the mass spectrometer, with the
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-21
No abstract is available for this article.
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One-step functionalization of paper and simplified antibody immobilization for on-the-spot immunocapture from dried serum in liquid chromatography-tandem mass spectrometry based targeted protein determination J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-10 Ago Mrsa, Greta Nardini, Trine Grønhaug Halvorsen, Bernd Thiede, Léon Reubsaet
This work aimed to simplify and improve the process of binding monoclonal antibodies (mAbs) covalently to filter paper for use in dried blood spot sampling, enabling instant capture of protein biomarkers for targeted protein determination. Incorporating the necessary immunocapture sample preparation step in the initial sampling stage saves time and reduces the workload. The biomarker human chorionic
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Chromatographic–mass spectrometric analysis of peptidic analytes (2–10 kDa) in doping control urine samples J. Mass Spectrom. (IF 2.3) Pub Date : 2024-01-10 Andreas Thomas, Katja Walpurgis, Mario Thevis
Peptides with a molecular mass between 2 and 10 kDa that are prohibited in elite sports usually require dedicated sample preparation and mass spectrometric detection that commonly cannot be combined with other (lower molecular mass) substances. In most instances, the physicochemical differences are too significant to allow for a generic analytical procedure. A simplification of established and comparably
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Does deprotonated benzoic acid lose carbon monoxide in collision-induced dissociation? J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-25 Yingying Liu, Xue Wang, Danyang Zhang, Chen Wang, Haijiao Xie, Hongping Chen, Yunfeng Chai
Decarboxylation is known to be the major fragmentation pathway for the deprotonated carboxylic acids in collision-induced dissociation (CID). However, in the CID mass spectrum of deprotonated benzoic acid (m/z 121) recorded on a Q-orbitrap mass spectrometer, the dominant peak was found to be m/z 93 instead of the anticipated m/z 77. Based on theoretical calculations, 18O-isotope labeling and MS3 experiments
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Combining surface-enhanced Raman spectroscopy and paper spray mass spectrometry for the identification and confirmation of psychotropic substances in alcoholic beverages J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-25 Marina Jurisch, Cristiano Fantini, Rodinei Augusti, Mariana Ramos Almeida
Criminal practices in which an individual becomes vulnerable and prone to sexual assault after ingesting drinks spiked with doping substances have become a social concern globally. As forensic protocols require a multi-tiered strategy for chemical evidentiary analysis, the backlog of evidence has become a significant problem in the community. Herein, a fast, sensible, and complementary dual analytical
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Prototyping an ionization source for non-engineers J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-21 Kevan T. Knizner, Seth M. Eisenberg, David C. Muddiman
Novel mass spectrometry (MS) based analytical platforms have enabled scientists to detect and quantify molecules within biological and environmental samples more accurately. Novel MS instrumentation starts as a prototype and, after years of development, can become a commercial product to be used by the larger MS community. Without the initial prototype, many MS-based instruments today would not be
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Performance of collagen-based matrices from Nile tilapia skin: A pilot proteomic study in a murine model of wound healing J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Cláudia B. A. Medeiros, Iasmim Lopes de Lima, Thiago Barbosa Cahú, Bruna R. Muniz, Maria Helena M. L. Ribeiro, Érico Higino de Carvalho, Marcos Nogueira Eberlin, Marcelo J. B. Miranda, Ranilson de Souza Bezerra, Roberto Afonso da Silva, José Luiz de Lima Filho
Full-thickness cutaneous trauma, due to the lack of dermis, leads to difficulty in epithelialization by keratinocytes, developing a fibrotic scar, with less elasticity than the original skin, which may have disorders in predisposed individuals, resulting in hypertrophic scar and keloids. Biomedical materials have excellent characteristics, such as good biocompatibility and low immunogenicity, which
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A new absolute quantitative method for peptide and metabolite detection J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Carlo Brogna, Simone Cristoni
Mass spectrometry is widely employed in various analytical fields for both compound identification and quantification. While in the case of compound identification, the high-resolution instrument has increased selectivity and characterization efficiency; in the case of quantitative analysis, some critical tasks actually remain. In particular, different compounds exhibit different ionization efficiency
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Advancing the analytical toolkit in the investigation of vector mosquito host biting site selection J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Madelien Wooding, Tyren Dodgen, Egmont R. Rohwer, Yvette Naudé
High-resolution mass spectrometry and ion mobility spectrometry provide additional confidence in biological marker discovery and elucidation by adding additional peak capacity through physiochemical separation orthogonal to chromatography. Sophisticated analytical techniques have proved valuable in the identification of human skin surface chemicals used by vector mosquitoes to find their human host
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LC–MS/MS analysis of coccidiostats in meat supply chain safety J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Claudia Ancillotti, Lisa Bonciani, Davide Passerini, Giulia Scanavini, Roberto Riccio
The presence of coccidiostats in meat products represents an important topic because of the animal administration of these substances, authorized as feed additives for targeted species, in order to prevent and inhibit coccidiosis. Coccidiostats include both ionophores and synthetic molecules characterized by different chemical–physical properties such as polarity. Meat is a matrix characterized by
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Software-assisted automated detection and identification of “unknown” fentanyl analogues J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Eyal Drug, Dana Marder, Iris Binyamin, Dina Yeffet, Eytan Gershonov, Shai Dagan
Fentanyl and its non-pharmaceutical analogues (NPFs) are potent synthetic opioids, traditionally used for pain management, with ever-increasing illicit uses. Tightening the regulation for known fentanyls leads to new synthetic analogues in the opioid market. Furthermore, the Organization for the Prohibition of Chemical Weapons (OPCW) has recently issued a decision regarding aerosolized use of central
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An analytical approach for on-site analysis of breath samples for Δ9-tetrahydrocannabinol (THC) J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-18 Jack Henion, Changtong Hao, Daniel Eikel, Olof Beck, Peter Stambeck
Increased acceptance of cannabis containing the psychoactive component, Δ9-tetrahydrocannabinol (THC), raises concerns about the potential for impaired drivers and increased highway accidents. In contrast to the “breathalyzer” test, which is generally accepted for determining the alcohol level in a driver, there is no currently accepted roadside test for THC in a motorist. There is a need for an easily
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2023-12-11
No abstract is available for this article.
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Characterization of isomeric acetyl amino acids and di-acetyl amino acids by LC/MS/MS J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-29 Addipilli Ramunaidu, Pallerla Pavankumar, Nagarjunachary Ragi, Rodda Ramesh, Medicharla V. Jagannatham, Prabhakar Sripadi
Acetylation of amino acids is important in the molecular biology and biochemistry because they are part of several metabolic pathways. N-acetyl amino acids can form through degradation of N-acetyl proteins or direct acetylation of amino acids by specific enzymes. Acetylation of α-amino acids can be either on the alpha –NH2 or on the side-chain functional group, where both the acetyl products are isomeric
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Modelling some rod set imperfections of a quadrupole mass filter J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-21 Pavel V. Bugrov, Aleksey A. Sysoev, Nikolai V. Konenkov
The problem of modeling the mass peak shape of a quadrupole mass filter (QMF) with round rods is considered. A number of factors leading to the degradation of the mass peak shape are studied, namely, displacement of the electrodes with respect to their original position, changes in the diameter of the electrodes, and asymmetry of the supply potentials. Decomposition of the rod set field on multipole
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Further exploration of the collision-induced dissociation of select beta blockers: Acebutolol, atenolol, bisoprolol, carteolol, and labetalol J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-21 Matthew J. Carlo, Amanda L. Patrick
Beta blockers are a class of drugs commonly used to treat heart-related diseases; they are also regulated under the World Anti-Doping Agency. Tandem mass spectrometry is often used in the pharmaceutical industry, clinical analysis laboratory, and antidoping laboratory for detection and characterization of drugs and their metabolites. A deeper chemical understanding of dissociation pathways may eventually
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Fast saliva analysis by GC–MS with Cold EI and Open Probe Fast GC–MS with Cold EI for the detection of cannabis usage J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-11 Oneg Elkabets, Benny Neumark, Aviv Amirav
Saliva is a body fluid that is much easier to collect and analyze than blood. Thus, saliva analysis for the detection of delta 9-tetrahydrocannabinol (delta 9-THC) can serve as a tool for law enforcement agents to detect cannabis consumption by drivers. Fast saliva analysis for the presence of delta 9-THC and/or cannabidiol (CBD) is described with both gas chromatography–mass spectrometry (GC–MS) with
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Ionization behaviors of nitrotoluenes and dinitrotoluenes by reactions with acetone-related reactant ion J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-11 He-Ryun Choi, Sung-Seen Choi
Dinitrotoluenes (DNTs) and nitrotoluenes (NTs) are found in the environment as metabolites of trinitrotoluene (TNT). When acetone is used as the solvent/eluent in atmospheric pressure chemical ionization-mass spectrometry (APCI-MS), the reactant ion is [2Acetone + O2]•− for the negative ion mode. The reactant ion reacts with an analyte to produce M•− and/or [M – H]− under atmospheric pressure. In this
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Simple and rapid quantification of ribociclib in rat plasma by protein precipitation and LC-MS/MS: An application to pharmacokinetics of ribociclib nanoparticles in rats J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-11 Osama Y. Alshogran, Ramadan Al-Shdefat, Mohammad Hailat
Ribociclib is a cyclin-dependent kinase (CDK4/6) inhibitor and is a standard of care for treating metastatic breast cancer. The drug has moderate oral bioavailability and exhibits permeability-controlled absorption. Novel formulations to enhance ribociclib pharmacokinetics are being developed and tested in rats. This requires developing analytical assays for quantifying ribociclib monitoring in rat
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Rapid classification and identification of chemical constituents in Leonurus japonicus Houtt based on UPLC-Q-Orbitrap-MS combined with data post-processing techniques J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-09 Yajie Dou, Lexin Shu, Xuchen Jia, Yaqi Yao, Siyue Chen, Yanyan Xu, Yubo Li
Leonurus japonicus Houtt (LJH) is a bulk medicinal material commonly used in clinical practice, but its complex constituents have not been completely understood, posing challenges to pharmacology, pharmacokinetic research, and scientific and rational drug use. As a result, it is critical to develop an efficient and accurate method for classifying and identifying the chemical composition of LJH. In
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Correction to “Exploration of chiral drugs as references for chiral discrimination of valsartan and voriconazole by tandem mass spectrometry” J. Mass Spectrom. (IF 2.3) Pub Date : 2023-11-09
Xue Yang, Wei Li, Jie Liu, Lan He, Yang Liu, Caiyu Zhang, J Mass Spectrom. 2023; 58: 1–17; doi:10.1002/jms.4968 The Correspondence was incorrect. Xue Yang is not a correspondence author. The correspondence should have read: “Caiyu Zhang, National Institutes for Food and Drug Control, Beijing, 102629, China. Email: zhangcy@nifdc.org.cn.” We apologize for this error.
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Rapid analysis of amphetamine-type substances using Agilent's QuickProbe gas chromatograph/mass spectrometer technology J. Mass Spectrom. (IF 2.3) Pub Date : 2023-10-30 Chrissy Black, Matthew Russell, Erina Mayo, Craig Aitcheson
The Agilent QuickProbe gas chromatograph/mass spectrometer (QP-GCMS) is a rapid analytical instrument requiring minimal sample preparation. The instrument was considered for the screening of samples for potential implementation at New Zealand's border screening laboratory. One of the project's primary aims was to validate the method for the analysis of border seizures, including drug concealments,
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From electrospray ionization to cold-spray ionization: How to evaluate the cooling effect on the gaseous ions? J. Mass Spectrom. (IF 2.3) Pub Date : 2023-10-30 Emilie Bertrand, David Rondeau, Thomas Delhaye, Xavier Castel, Mohamed Himdi
Two methods of survival yields (SY) measurement treatment of thermometer ions whose fragmentation is activated by in-source collision induced dissociation have been investigated for evaluating the mean internal () and thermal () energies of gaseous ions produced by electrospray ionization and cold-spray ionization (CSI). One of the methods is based on the use of the internal energy distributions (P
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Interactions of CyMe4-BTBP ligand with lanthanides and actinides: Insights from ESI-MS and DFT calculations J. Mass Spectrom. (IF 2.3) Pub Date : 2023-10-30 Qi-Qi Zhang, Yang Liu, Shu-Ping Tan, Yan Chen, Jie Gao, Xin-Yue Liang, Wei-Qun Shi, Yong-Gang Zhao
Electrospray Ionization Mass Spectrometry (ESI-MS) technique and density functional theory (DFT) calculations were combined to study the formation of the complexes of lanthanides (Ln = La, Ce, Nd, Sm, Eu, Yb) and actinides (UO22+, Th4+) with CyMe4-BTBP (6,6′-bis(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-benzo-[1,2,4-]triazin-3-yl)-[2,2′]bipyridine) to understand the mechanisms during the extraction process
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Mass spectrometry-based gas phase intramolecular benzyl migration in sparsentan, a novel endothelin and angiotensin II receptor antagonist J. Mass Spectrom. (IF 2.3) Pub Date : 2023-10-30 Sudam S. Mane, Manoj Ghaste, David V. Dearden
We report a collision-induced dissociation (CID) based gas phase rearrangement study using quadrupole time-of-flight mass spectrometry coupled with liquid chromatography on a novel endothelin and angiotensin II receptor antagonist, sparsentan. We performed tandem mass spectrometry to identify precursor and fragment ion relationships and assigned structures for major fragment ions. We propose a benzyl
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2023-10-17
No abstract is available for this article.
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Issue Information J. Mass Spectrom. (IF 2.3) Pub Date : 2023-09-18
No abstract is available for this article.
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Collision cross section measurement and prediction methods in omics J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-24 Kimberly Y. Kartowikromo, Orobola E. Olajide, Ahmed M. Hamid
Omics studies such as metabolomics, lipidomics, and proteomics have become important for understanding the mechanisms in living organisms. However, the compounds detected are structurally different and contain isomers, with each structure or isomer leading to a different result in terms of the role they play in the cell or tissue in the organism. Therefore, it is important to detect, characterize,
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Exploration of chiral drugs as references for chiral discrimination of valsartan and voriconazole by tandem mass spectrometry J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-23 Xue Yang, Wei Li, Jie Liu, Lan He, Yang Liu, Caiyu Zhang
The use of mass spectrometry for chiral recognition and quantification has attracted great interest owing to its speed, sensitivity, specificity, and tolerance. However, searching for chiral selectors in chiral analyses using mass spectrometry is still problematic. In this study, chiral drugs could be applied as references for the chiral recognition and enantiomeric quantification of valsartan and
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Understanding the fragmentation of glucose in mass spectrometry J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-23 Maria A. Patras, Juan Z. Davalos, Nikolai Kuhnert
The fragmentation mechanism of D-glucose was investigated in detail by two different fragmentation techniques, namely, collision-induced dissociation (CID) and infrared multiphoton dissociation (IRMPD) using all six 13C-labeled isotopomers and 2H-labeled isotopomers. For both CID and IRMPD energy-resolved measurements were carried out. Individual fragmentation pathways were studied at MS2 and MS3 levels
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LC–MS methods combination for identification and quantification of trans-sinapoylquinic acid regioisomers in green coffee J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-21 Silvia Colomban, Mirko De Rosso, Riccardo Flamini, Luciano Navarini
The present study aims to both identify and quantify trans-sinapoylquinic acid (SiQA) regioisomers in green coffee by combined UHPLC-ESI-QqTOF-MS/MS and UHPLC-ESI-QqQ-MS/MS methods. Among the various mono-acyl chlorogenic acids found in green coffee, SiQA regioisomers are the least studied despite having been indicated as unique phytochemical markers of Coffea canephora (known as Robusta). The lack
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Unbiased and biased chemometric analysis of LC-MS data from human urine following coffee intake J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-21 Inamullah Hakeem Said, Johnathan Douglas Truex, Sara Haka, Dimitar D. Petrov, Nikolai Kuhnert
We carried out a human volunteer study with 14 participants, eight of whom were asked to consume one cup of coffee at four different time points. Urine samples were collected at eight time points and analyzed by HPLC-MS analysis. The LC-MS data were subjected to unsupervised multivariate statistical analysis (principal component analysis) followed by supervised multivariate analysis (linear discriminant
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QuEChERS method combined to liquid chromatography high-resolution mass spectrometry for the accurate and sensitive simultaneous determination of pyrrolizidine and tropane alkaloids in cereals and spices J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-21 Eleonora Rollo, Dante Catellani, Chiara Dall'Asta, Michele Suman
Within the last decades, in the EU, there has been an increasing interest in toxic plant alkaloids as food contaminants, especially after the continuous and growing consumption of plant-based foods compared with food of animal origin. In this regard, the once neglected presence of these tropane alkaloids (TAs) and pyrrolizidine alkaloids (PAs) has recently been reconsidered by the European Food Safety
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Optimization of reversed-phase solid-phase extraction for shotgun proteomics analysis By Fanni Bugyi, Lilla Turiák, László Drahos and Gábor Tóth J. Mass Spectrom. (IF 2.3) Pub Date : 2023-08-16 Fanni Bugyi, Lilla Turiák, László Drahos, Gábor Tóth
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Untargeted metabolomics liquid chromatography-high resolution mass spectrometry approach for the geographical origin assessment of Italian dehydrated apples J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-31 Giuseppe Sammarco, Chiara Dall'Asta, Michele Suman
Geographical provenience is nowadays a relevant aspect of the authenticity and the quality of many food commodities. Dehydrated apple cubes/slices represent an ingredient commonly used by food companies for bakery products. However, this apple-based matrix is not so known and studied from an analytical point of view. In the present work, seven compounds were identified as key molecules to distinguish
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Online monitoring of higher alcohols and esters throughout beer fermentation by commercial Saccharomyces cerevisiae and Saccharomyces pastorianus yeast J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-25 Rebecca Roberts, Iuliia Khomenko, Graham T. Eyres, Phil Bremer, Patrick Silcock, Emanuela Betta, Franco Biasioli
Higher alcohols and esters are among the predominant classes of volatile organic compounds (VOCs) that influence the quality of beer. The concentrations of these compounds are determined through a specific yeast strain selection and fermentation conditions. The effect of yeast strains on the formation of higher alcohols and esters throughout fermentations (at 20°C) was investigated. Flavour-relevant
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Optimization of reversed-phase solid-phase extraction for shotgun proteomics analysis J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-18 Fanni Bugyi, Lilla Turiák, László Drahos, Gábor Tóth
Reversed-phase solid-phase extraction (SPE) is the method of choice for the purification of proteomics samples. Even though the efficacy of SPE methods is sample type-dependent, the manufacturers' protocols are used in most studies. Using an optimized SPE method can lead to a substantial gain in identification and recovery. In this tutorial, we give a brief introduction to the most important parameters
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A pharmacokinetic study to correlate the hypoglycemic effect of phlorizin in rats: Identification of metabolites as inhibitors of sodium/glucose cotransporters J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-18 Roshan M. Borkar, Abhinav Kanwal, Bandu Raju, Sai Sharanya Pulimamidi, Agneesh Pratim Das, Subhash Mohan Agarwal, Sanjay K. Banerjee, Ragampeta Srinivas
Phlorizin (PRZ) is a natural product that belongs to a class of dihydrochalcones. The unique pharmacological property of PRZ is to block glucose absorption or reabsorption through specific and competitive inhibitors of the sodium/glucose cotransporters (SGLTs) in the intestine (SGLT1) and kidney (SGLT2). This results in glycosuria by inhibiting renal reabsorption of glucose and can be used as an adjuvant
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Experimental and theoretical study on the photoionization of styrene J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-19 Huanhuan Wang, Mingqiang Huang, Hao Chen, Xiaobin Shan, Zhenya Wang, Fuyi Liu, Liusi Sheng
This study employed a vacuum ultraviolet synchrotron radiation source and reflectron time-of-flight mass spectrometry (TOF-MS) to investigate the photoionization and dissociation of styrene. By analyzing the photoionization mass spectrum and efficiency curve alongside G3B3 theoretical calculations, we determined the ionization energy of the molecular ion, appearance energy of fragment ions, and relevant
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A practical method for rapid discrimination of constituents in Psoraleae Fructus by UPLC-Q-Orbitrap MS J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-18 Yanyan Chen, Luhuan Tang, Mengru Wu, Lexin Shu, Yanyan Xu, Yaqi Yao, Yubo Li
Psoraleae Fructus (PF) is one of the most frequently used traditional Chinese medicine, which has good efficacy in warming kidney to activate yang, promoting inspiration to relieve asthma and warming spleen to stop diarrhea. However, the chemical composition of PF is complex, which makes it difficult to determine its active and toxic components. In order to rapidly classify and identify the chemical
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The pivotal role of high-resolution mass spectrometry in the study of grape glycosidic volatile precursors for the selection of grapevines resistant to mildews J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-17 Mirko De Rosso, Annarita Panighel, Daniele Migliaro, Tyrone Possamai, Fabiola De Marchi, Riccardo Velasco, Riccardo Flamini
A breeding program to produce new grape varieties tolerant to main vine fungal pathogens (Plasmopara viticola and Erysiphe necator) is carrying out by crossing Vitis vinifera cv. “Glera” with resistant genotypes such as “Solaris,” “Bronner,” and “Kunleany.” Firstly, resistance gene-based markers analyses allowed the identification of five genotypes, which have inherited the resistance loci against
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Authenticity study of commercial samples of St. John's wort by paper spray ionization mass spectrometry and chemometric tools J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-12 Ana Gabriella Carvalho Miguita, Rodinei Augusti, Marcelo Martins Sena, Clésia Cristina Nascentes
Hypericum perforatum L. (St. John's wort) is one of the world's most consumed medicinal plants for treating depression and psychiatric disorders. Counterfeiting can occur in the medicinal plant trade, either due to the lack of active ingredients or the addition of substances not mentioned on the labels, often without therapeutic value or even harmful to health. Hence, 43 samples of St. John's wort
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Characteristic response of formulation ingredients revealed by ultra high performance liquid chromatography-electrospray ionization-high resolution mass spectrometry-based untargeted screening of pesticides in soil J. Mass Spectrom. (IF 2.3) Pub Date : 2023-07-10 Hikmat Ghosson, Delphine Raviglione, Marie-Virginie Salvia, Cédric Bertrand
Commercial solutions of pesticides consist of two main components: The active substance and the formulation ingredients. These ingredients, mainly composed of polymeric surfactants, are considered inert vis-à-vis the targeted organisms and nature. Nonetheless, a relatively low attention is given to their analysis and fate tracking in the environment. In this context, the current paper, embedded in