Article
Chemistry, Analytical
Shipei Xing, Tao Huan
Summary: Collision-induced dissociation (CID) is a common fragmentation strategy in tandem mass spectrometry (MS2) analysis. This study investigates the occurrence of radical fragment ions (RFIs) in CID MS2 experiments using high-resolution MS2 spectra data. The results show that approximately 65-70% of MS2 spectra of even-electron precursors contain at least 10% RFIs. The percentage of RFIs varies among different compound classes and chemical substructures.
ANALYTICA CHIMICA ACTA
(2022)
Article
Chemistry, Analytical
Anita O. Ducati, David Ruskic, Piotr Sosnowski, Takashi Baba, Ron Bonner, Gerard Hopfgartner
Summary: The study investigated CID and EID fragmentation mechanisms in LC-MS analysis, revealing that EID is superior to CID in generating specific and informative fragments for metabolite identification. EID also has the capability to provide structural information from adduct ions, offering the possibility for new metabolite characterization.
ANALYTICA CHIMICA ACTA
(2021)
Article
Chemistry, Analytical
Liang Fu, Guangsheng Huang, Yaobo Hu, Fusheng Pan
Summary: A new strategy using ICP-MS/MS was proposed for the determination of metal impurities in Mg(TFSI)(2) electrolytes. N2O was employed as the reaction gas and mass shift methods were used to achieve high sensitivities and low LODs. The method showed high accuracy and precision, as demonstrated by spike recovery experiments and comparative analyses with SF-ICP-MS.
ANALYTICAL CHEMISTRY
(2022)
Article
Energy & Fuels
Lauren Blaudeau, Hilkka I. Kenttamaa
Summary: This paper presents the recent advances in structural characterization of molecular radical cations of asphaltenes using collision-activated dissociation (CAD) experiments. The results show that energy-resolved MCAD experiments are the most useful in providing structural information.
Article
Chemistry, Analytical
Thomas P. Forbes, John M. Pettibone, Eric Windsor, Joseph M. Conny, Robert A. Fletcher
Summary: The transport and identification of microplastics and nanoplastics (MNPs) are crucial for addressing concerns about plastic pollution in the environment. Analyzing MNPs is challenging due to their unique properties, including size, color, surface properties, morphology, and potential for chemical changes. This study developed a rapid mass spectrometry screening method that complements conventional analysis techniques. By using advanced data analysis approaches, such as machine learning and clustering, the study provided insights into the composition of mixed and weathered MNP samples.
ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Multidisciplinary
Xiang Fang, Jie Xie, Shiying Chu, You Jiang, Yuting An, Chang Li, Xiaoyun Gong, Rui Zhai, Zejian Huang, Chunling Qiu, Xinhua Dai
Summary: In this study, a quadrupole-linear ion trap (Q-LIT) tandem mass spectrometer was designed and built for the accurate and efficient measurement of small molecule disease markers. The developed method demonstrated high sensitivity and resolution, simplified the pre-treatment process, and showed potential for biomarker determination in clinical diagnosis and therapeutics.
Article
Biochemical Research Methods
Fanny C. Liu, Mark E. Ridgeway, Christopher A. Wootton, Alina Theisen, Erin M. Panczyk, Florian Meier, Melvin A. Park, Christian Bleiholder
Summary: Top-down proteomics analyzes intact proteins by their intact mass and fragmentation pattern in tandem mass spectrometry (MS/MS) experiments. Hybrid ion mobility spectrometry-mass spectrometry (IM/MS) methods have gained attention for top-down analysis, improving signal/noise and dynamic range. This study explores a top-down method that combines tandem-trapped ion mobility spectrometry/mass spectrometry (tandem-TIMS/MS) with UV photodissociation (UVPD) and parallel-accumulation serial fragmentation (PASEF) MS/MS analysis. The coupling of these workflows allows for native top-down protein analysis with improved resolution and automated spectra recording.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Biochemistry & Molecular Biology
Lukas Cudlman, Ales Machara, Vladimir Vrkoslav, Miroslav Polasek, Zuzana Bosakova, Stephen J. Blanksby, Josef Cvacka
Summary: The synthesis and mass spectrometry analysis of triacylglycerol estolides (TG-EST) were conducted to facilitate the identification of these biologically active lipids in biological samples.
Article
Agriculture, Multidisciplinary
Shouying Tang, Xiurou Meng, Fei Wang, Qiao Lin, Tianyou Feng, Deyu Hu, Yuping Zhang
Summary: This study evaluated the bioactivity of four propiconazole stereoisomers against banana leaf spot disease and their degradation in banana leaves. The researchers found that one stereoisomer showed the highest activity against the target fungi. They also developed a new high-performance liquid chromatography tandem mass spectrometry method to detect propiconazole residues in banana leaves.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Chemistry, Analytical
Peter E. Fowler, Jacob Z. Pilgrim, Marlen Menlyadiev, Gary A. Eiceman
Summary: Controlled endothermic displacement reactions between proton bound dimers of organophosphorus compounds and isopropanol were achieved in air at ambient pressure using tandem differential mobility spectrometry. This demonstrates that multi-stage sequential processing of ions can significantly improve the analytical performance in a mobility spectrometer.
Article
Biochemistry & Molecular Biology
Adina Borbely, Lilla Petho, Ildiko Szabo, Mohammed Al-Majidi, Arnold Steckel, Tibor Nagy, Sandor Keki, Gergo Kallo, Eva Csosz, Gabor Mezo, Gitta Schlosser
Summary: The use of peptide-drug conjugates as targeted antitumor therapeutics has gained significant attention. Our study focused on optimizing fragmentation conditions to suppress dissociation of anthracycline drug and provide good sequence coverage in tandem mass spectrometry. We found that electron-based dissociation methods can inhibit peptide backbone fragmentation, while efficient HCD fragmentation is influenced by factors such as amino acid sequences and charge states. High energy HCD and MALDI-TOF/TOF with CID mode are recommended for unambiguous sequence assignment and differentiation of conjugate isomers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Acoustics
Jussi Tamminen, Janne Holappa, Dmitry Vladimirovich Gradov, Tuomas Koiranen
Summary: This study compared the ultrasound-assisted extraction (UAE) process for chlorophylls and carotenoids at laboratory and pilot scale, and found that UAE can significantly improve extraction yield. While the effect was less prominent at pilot scale, the scale-up experiment revealed the required ultrasound power density for equal extraction yield at both scales.
ULTRASONICS SONOCHEMISTRY
(2022)
Article
Biochemical Research Methods
Johanna Paris, Alina Theisen, Bryan P. Marzullo, Anisha Haris, Tomos E. Morgan, Mark P. Barrow, John O'Hara, Peter B. O'Connor
Summary: In this study, a variety of dissociation experiments were conducted on phosphopeptides using different fragmentation mechanisms in a mass spectrometer. The fragmentation patterns varied according to the composition of the peptides, with UVPD producing a large number of complementary fragments.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Review
Food Science & Technology
Clara Sousa
Summary: Natural pigments are widely distributed molecules in nature and play a significant role in our daily lives. In addition to their colors, they also have relevant biological properties associated with health benefits. Edible plant leaves, although less known as a source of natural pigments, contain a high variety of chlorophylls, carotenoids, and anthocyanins. This review critically analyzes the workflow used to identify and quantify these pigments in edible plant leaves using tandem mass spectrometry. Consistency issues in the methods used to extract and analyze these compounds are addressed. Mass spectrometry is a widely employed technique in metabolomics and will be discussed in the context of pigment identification and quantification.
Article
Chemistry, Physical
Hock-Seng Nguan, Shang-Ting Tsai, Jien-Lian Chen, Po-Jen Hsu, Jer-Lai Kuo, Chi-Kung Ni
Summary: This study investigated the collision-induced dissociation of alpha-xylose and beta-xylose, revealing three dissociation channels and mechanisms for determining the anomericity and linkages of xylose in oligosaccharides. Dehydration, cross-ring dissociation, and loss of metal ions were identified as key dissociation channels, offering insights into the structural analysis of xylose-containing oligosaccharides.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Food Science & Technology
Rosalia Zianni, Annalisa Mentana, Maria Campaniello, Andrea Chiappinelli, Michele Tomaiuolo, Antonio Eugenio Chiaravalle, Giuliana Marchesani
Summary: The study used HS-SPME-GC-MS technique to investigate 2-DCB and 2-TCB as X-ray induced markers in irradiated dairy products. The results demonstrated the presence of these analytes in all types of irradiated samples, with a linear response to increasing irradiation dose. Additionally, the study highlighted the influence of ripening time and dairy technological processes on the extraction capability of the analytes.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Nicola Giangregorio, Annamaria Tonazzi, Cosima Damiana Calvano, Ciro Leonardo Pierri, Giovanna Incampo, Tommaso R. I. Cataldi, Cesare Indiveri
Summary: The effect of mycotoxin patulin on the mitochondrial carnitine/acylcarnitine carrier was investigated. Patulin inhibited the transport function of the carrier in a competitive manner, interacting with a protein region including the substrate-binding area. Site-directed mutagenesis confirmed the key role of the C136 residue in the inhibition of patulin.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Marco Bottin, Graziano Di Carmine, Olga Bortolini, Carmela De Risi, Monica Bertoldo, Tommaso R. I. Cataldi, Cosima D. Calvano, Alessandro Massi, Daniele Ragno
Summary: This article presents an alternative synthetic route to macrocyclic oligoesters (MCOs) using N-heterocyclic carbene (NHC) catalysis under highly diluted oxidative conditions. The method allows for the straightforward access to MCOs using commercial dialdehydes, without the use of toxic diacyl chlorides commonly employed in traditional processes. The method is metal-free, takes place in a green solvent, and uses a recyclable quinone oxidant.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Ramona Abbattista, Ilario Losito, Graziana Basile, Andrea Castellaneta, Giovanni Ventura, Cosima Damiana Calvano, Tommaso R. I. Cataldi
Summary: Reversed-phase liquid chromatography and electrospray ionization with Fourier-transform single and tandem mass spectrometry were used to characterize the structure of oleocanthal (OLEO) and oleacin (OLEA), two important bioactive compounds in extra virgin olive oil. The presence of multiple isoforms of OLEO and OLEA was observed, along with minor peaks of oxidized OLEO. The correlation between chromatographic peaks and specific isoforms was elucidated through H/D exchange experiments, revealing the prevalence of Open Forms II as the main isoforms.
Article
Chemistry, Multidisciplinary
Maria Assunta Acquavia, Carmen Tesoro, Raffaella Pascale, Angela Ostuni, Ilenia Matera, Giuliana Bianco, Laura Scrano, Sabino A. A. Bufo, Rosanna Ciriello, Angela Di Capua, Filomena Lelario
Summary: This study aimed to investigate the total content and ratios of THC and CBD in 34 dried inflorescence sold legally in physical and online stores. The results showed that all investigated samples met legal requirements, with THC levels below 0.59% and CBD levels ranging from 2.62% to 20.27%. The THC:CBD ratios varied from 1:3 to 1:26, indicating their suitability for different pharmacological uses.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Multidisciplinary
Carmen Tesoro, Maria Assunta Acquavia, Barbara Giussani, Giuliana Bianco, Raffaella Pascale, Filomena Lelario, Rosanna Ciriello, Angela Capece, Rocchina Pietrafesa, Gabriella Siesto, Angela Di Capua
Summary: For oenological products, the quality is determined by specific aromatic profiles, which are influenced by grape variety, geographical characteristics, and winemaking practices. A comprehensive analysis of flavour compounds using HS-SPME and GC-MS is necessary to evaluate the quality of wine. In this study, a method combining HS-SPME and GC-MS was developed to investigate the volatile compounds in wine samples. The experimental conditions of HS-SPME were optimized using a composite experimental design. The optimized method confirmed the effectiveness of combining selected yeast strains with grape inoculation to enhance the wine bouquet.
APPLIED SCIENCES-BASEL
(2023)
Article
Food Science & Technology
Michele Tomaiuolo, Valeria Nardelli, Annalisa Mentana, Maria Campaniello, Rosalia Zianni, Marco Iammarino
Summary: In this study, UHPLC-Q-Orbitrap-MS and multivariate statistics were used to investigate the lipid fingerprint of Camembert cheese and its variation after X-ray irradiation treatment. A total of 479 lipids from 16 subclasses were measured, and oxidized lipids were identified to understand lipid oxidation during the process. The results demonstrate the effectiveness of the lipidomic approach in evaluating the effects of X-ray irradiation on food and ensuring its safety. Partial Least Squares-Discriminant Analysis (PLS-DA) and Linear Discriminant Analysis (LDA) showed high discriminating ability, identifying potential markers for food safety control.
Article
Food Science & Technology
Anna Luparelli, Ilario Losito, Elisabetta De Angelis, Rosa Pilolli, Linda Monaci
Summary: Due to the increasing global incidence of allergy to nuts and peanuts, this paper describes the development of a multi-target method based on LC-MS, MS/MS to detect traces of five nuts species and peanuts in a bakery product. The method utilizes the LC-MS responses of selected peptides resulting from digestion of allergenic proteins, allowing for quantification down to mg·kg(-1) levels in the model cookie. This opens up interesting possibilities for quantifying hidden nuts/peanuts in bakery products and improving precautionary labelling.
Article
Chemistry, Applied
Rosalia Zianni, Annalisa Mentana, Michele Tomaiuolo, Maria Campaniello, Marco Iammarino, Diego Centonze, Carmen Palermo
Summary: In this study, untargeted screening of the volatile profile of X-ray irradiated mozzarella cheese was conducted to investigate potential radio-induced modifications. A Central Composite Design (CCD) for Response Surface Methodology (RSM) was used to optimize the HS-SPME analysis of volatile organic compounds (VOCs). PLS-DA and LDA were applied to explore the variation in volatile profile due to X-ray irradiation, and a total of 35 VOCs were identified as potential irradiation markers.
Article
Biochemistry & Molecular Biology
Giovanni Ventura, Davide Mesto, Davide Blasi, Tommaso R. I. Cataldi, Cosima Damiana Calvano
Summary: This study investigated the differences in the ethanolic extract of dried walnut shells obtained through hammer milling and ball milling grinding processes. The study analyzed the fatty acids and phenolic compounds in the extracts and found that the composition varied depending on the milling method used. The presence of potential active secondary metabolites was also explored, providing valuable information for potential applications in industries such as biorefinery and pharmaceuticals.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Review
Biochemical Research Methods
Mariachiara Bianco, Giovanni Ventura, Cosima D. Calvano, Ilario Losito, Tommaso R. I. Cataldi
Summary: Food allergens are molecules, mainly proteins, that can cause immune responses in susceptible individuals. Mass spectrometry is a promising method for detecting allergenic proteins in food. This article summarizes the main allergenic proteins, the advantages and drawbacks of different mass spectrometry acquisition protocols, and highlights the significance of novel food sources as allergenic proteins.
Article
Horticulture
Onofrio Davide Palmitessa, Andrea Castellaneta, Annalisa Somma, Adriano Didonna, Massimiliano Renna, Ilario Losito, Cosima Damiana Calvano, Tommaso R. I. Cataldi, Pietro Santamaria
Summary: Scopatizzo, a local variety of melon from Southern Italy, is consumed as an unripe melon alternative to cucumber due to its better quality profile and lack of cucurbitacins. However, recent analysis has found the presence of cucurbitacins in some bitter-tasting Scopatizzo fruits, raising concerns about potential genotypes not suitable for commercialization.
Article
Chemistry, Applied
Maria A. Acquavia, Jos e J. Benitez, Giuliana Bianco, Maria A. Crescenzi, Jesus Hierrezuelo, Montserrat Grife-Ruiz, Diego Romero, Susana Guzman-Puyol, Jose A. Heredia-Guerrero
Summary: Reinforced films were produced by impregnating paper with ethyl cellulose solutions, improving the mechanical and barrier properties. Avocado by-products extract, rich in phenolic compounds and flavonoids, was incorporated into the reinforced paper, reducing water absorption, increasing biodegradability, and acting as a barrier for bacteria. These films demonstrated potential for food packaging with low migrations and similar food preservation to polyethylene.
