Journal of Mass Spectrometry最新文献

{"title":"Solutions and Challenges in Focusing Trap and Spectral Deconvolution for Characterization of Odor Active VOCs in Hot Mix-Asphalt","authors":"S. Dugheri,&nbsp;L. Venturini,&nbsp;G. Cappelli,&nbsp;R. Gori,&nbsp;M. Sajewicz,&nbsp;I. Rapi,&nbsp;F. Cioni,&nbsp;E. Guerriero,&nbsp;D. Squillaci,&nbsp;N. Fanfani,&nbsp;V. Traversini,&nbsp;A. Baldassarre,&nbsp;N. Mucci","doi":"10.1002/jms.70063","DOIUrl":"10.1002/jms.70063","url":null,"abstract":"<div>\u0000 \u0000 <p>This work shows the measurement of trace of odor-active compounds in air sampler collect from channeled emissions of Asphalt Mixture Plants by Nalophan bags, including formaldehyde, hydrocarbons, and volatile sulfur compounds by thermal desorption–gas chromatography–mass spectrometry (MS) equipped with an automated, three-stage preconcentration and water-management mechanism without liquid cryogen thanks to a dedicated focusing traps. The success of this application has benefited from computational workflow in Non-Targeted Analysis, applied to the complex raw MS data to obtain qualitative and quantitative matrix information through deconvolution by MassHunter Unknowns Analysis software. Deconvolution is one of the most challenging steps in GC-MS data processing reconstructing a pure mass spectrum for each component, permitting the identification of co-eluted volatile organic compounds (VOCs) by both matching the electronic ionization (EI) mass spectra and the Linear Temperature-Programmed Retention Index with reference values provided by spectral library. The described approach permitted a semi-untargeted screening of VOCs in complex matrix by single quadrupole-MS. Several oxygenated VOCs were found with relatively low abundances under the unresolved complex mixtures produced by co-elution in the range between heptane and dodecane. Samples collected in typical asphalt production conditions produced between 2000 and 4500 deconvolution results, with 300 to 500 library hits considering a minimum match factor of 70/100. Very VOCs resulted chromatographically resolved, while early eluting peaks were qualified by standard injection and single-ion monitoring acquisition, since EI spectra of such light molecules are characterized by an insufficient number of peaks to achieve a deconvolution under the predominant early elution of carbon dioxide.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147773840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148093764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148090313","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phthalates and Mixed Alkyl Phthalates Analysis in Plastics Using GC-MS With Cold EI","authors":"Oneg Elkabets,&nbsp;Benny Neumark,&nbsp;Aviv Amirav","doi":"10.1002/jms.70062","DOIUrl":"10.1002/jms.70062","url":null,"abstract":"<p>Phthalates are esters of phthalic acid. They are widely used as plasticizers to improve the flexibility, durability, and performance of plastics in a variety of products. However, certain phthalates are associated with significant health risks, including endocrine disruption and reproductive toxicity. Consequently, regulatory agencies worldwide implemented restrictions on the use of phthalates, particularly in children's products. Gas chromatography–mass spectrometry (GC-MS) is useful for phthalates analysis; however, heavy phthalates, such as diisononyl phthalate (DINP), diisodecyl phthalate (DIDP), and diundecyl phthalate (DIUP), present significant challenges due to their multiple isomers and absence of molecular ions using standard electron ionization (EI). These challenges are further compounded in cases of mixed alkyl phthalates, where existing methods fail to provide the essential molecular ions, hence cannot serve for their identification and quantification. Phthalate analysis is described with GC-MS with Cold EI, which is based on the coupling of the GC and MS with a supersonic molecular beam and on electron ionization of vibrationally cold sample molecules (thereby named Cold EI) during their flight-through a contact-free ion source. This method offers a transformative solution for heavy and mixed alkyl phthalates analysis as Cold EI provides a clear molecular ion for unambiguous identification. Our phthalate analysis using GC-MS with Cold EI is characterized by the following: (a) Plastic samples can be analyzed “as is” for their contents using ChromatoProbe for both sample introduction and thermal desorption; (b) identification and quantification of heavy and mixed alkyl phthalates are enabled via the provision of molecular ions and (c) much faster analysis.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13108162/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147773828","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Simple, Rapid, and Clinically Transferable LC–MS/MS Method for the Detection of Sex Steroid Hormone Metabolic Profiles","authors":"Yongjuan Jia,&nbsp;Xingli Liu,&nbsp;Yongmei Chen,&nbsp;Wei Li","doi":"10.1002/jms.70059","DOIUrl":"10.1002/jms.70059","url":null,"abstract":"<div>\u0000 \u0000 <p>Comprehensive profiling of sex steroid hormones (SSHs) is of great significance for elucidating the pathogenesis of SSHs-related diseases. However, it is challenging because of the low endogenous abundance and the presence of multiple analytes with similar structures and isomers. In this study, we developed a simple, rapid, and clinically transferable method for the profiling of 28 SSHs in human serum samples. After liquid–liquid extraction, the serum samples were directly detected by liquid chromatography–tandem mass spectrometry. Twenty-three isomers or structural analogues were separated on Kinetex F5 column within 14 min. Good linearities were achieved in the quantitative range for each analyte with the regression coefficients <i>R</i>² &gt; 0.99088. The limits of quantitation of the method were in the range from 0.005 to 1 ng/mL. The recoveries were in the range of 90.4%–107.9% with the intraday and interday precisions within 14.35%. This method had been successfully applied for the determination of SSHs in human serum samples with simple operation and good accuracy and could provide a viable approach for clinical screening of SSHs.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147773745","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148090314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148091154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward Screening for Aromatic N-Heterocycle-Based Ionic Liquid Species in Solution by Mass Spectrometry","authors":"Taofiq Abdulraheem,&nbsp;Chibuike Onyeogulu,&nbsp;Andie L. M. Nanney,&nbsp;Laura S. Bailey,&nbsp;Kari B. Basso,&nbsp;Amanda L. Patrick","doi":"10.1002/jms.70060","DOIUrl":"10.1002/jms.70060","url":null,"abstract":"<div>\u0000 \u0000 <p>The synthesis and use of ionic liquids (ILs) has increased since their inception, driven by their properties and tunability, and it follows that concerns have grown about potential environmental release and persistence. There is thus a motivation to develop and improve methods for the analysis of IL species. However, focus on the detection and characterization of IL species from dilute solutions, rather than the characterization of their bulk properties, is still lacking. The goal of this work is to (1) explore whether DART-MS might be a useful tool to pursue for rapid detection of known ionic liquid species from solution, (2) introduce class-based diagnostic product ions for common aromatic N-heterocyclic ionic liquid cations, and (3) demonstrate the <i>m/z</i> 83 ion as an example of such a diagnostic marker for methyl-imidazolium-based IL cations. The results demonstrated that DART-MS allows for the observation of intact IL cations from dilute solutions of ILs and is thus promising for rapid detection of IL species from solution, although additional steps such as preconcentration may be necessary for many environmentally relevant concentrations. Furthermore, in-source CID screening for the <i>m/z</i> 83 characteristic product ion for methyl-imidazolium-based IL cations was demonstrated in proof-of-principle examples, showing promise for future method development. While the initial motivation for this work was the dearth of methods exploration for environmental contamination detection, these results are also broadly applicable to other cases where detection and characterization of IL species are needed and provide initial results upon which further method development can build for specific applications.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147773753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148074692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cyclic Peptide Conformational Landscapes Through the Lens of Mass Spectrometry and Orthogonal Spectroscopy","authors":"Emmanuel Nkyaagye,&nbsp;Happy Abena Safoah,&nbsp;Thanh D. Do","doi":"10.1002/jms.70058","DOIUrl":"10.1002/jms.70058","url":null,"abstract":"<p>Cyclic peptides occupy a structurally dynamic region of chemical space, where function often arises from ensembles rather than a single dominant fold. Closed backbones, frequent <i>N</i>-methylation, heteroatoms, unnatural amino acids, and a strong propensity for metal coordination create dense conformational and coordination landscapes that frustrate crystallography and complicate ensemble analysis by solution NMR. This review charts the evolution of mass spectrometry (MS) into a powerful platform for mapping these landscapes across microsecond-to-millisecond timescales. We highlight high-resolution ion mobility spectrometry (HR-IMS) as a front-end separator for non-interconverting conformers, topoisomers, and coordination isomers, and show how mobility selection, combined with ion activation, disentangles kinetically trapped states from rapidly equilibrating ensembles. Because IMS alone cannot fully determine structure, we emphasize an integrated workflow that pairs IMS with complementary constraints: gas-phase transition-metal Förster resonance transfer for site-specific distances, hydrogen–deuterium exchange (HDX), and solution NMR for residue-level ensembles and exchange kinetics, and tandem MS and ion spectroscopy (IRMPD and cryogenic messenger tagging) for conformer-specific vibrational fingerprints. Drawing on examples spanning rigid scaffolds such as gramicidin S and somatostatin, isotopomers of lasso peptides, conformationally flexible cyclosporines, the ionophoric depsipeptide beauvericin, and stapled peptides, we present an evidence ladder in which convergent gas- and solution-phase observables enable confident structural assignments and discovery of new structural motifs with novel functions. We conclude with practical guidance on matching methods to questions and a forward-looking perspective on time-resolved and ensemble-aware structural MS of macrocycles.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70058","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147674350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}