Journal of Mass Spectrometry最新文献

{"title":"Mass Spectral Investigation of Carbamates Using EI and CI Techniques","authors":"Sandhya Bobbali,&nbsp;Ramunaidu Addipilli,&nbsp;Surya Vamsi Undrajavarapu,&nbsp;Bhanu Prasad Palivela,&nbsp;Swarajya Lakshmi Vattem Venkata,&nbsp;Srinivas Kantevari,&nbsp;Jagadeshwar Reddy Thota","doi":"10.1002/jms.70114","DOIUrl":"10.1002/jms.70114","url":null,"abstract":"<div>\u0000 \u0000 <p><i>N</i>,<i>N</i>-Dialkyl pyridin-3-yl dimethylcarbamates (carbamates) are important precursor or degradation products of CWAs, including carbamate nerve agents (CMNAs). Therefore, the detection and identification of these carbamates are essential for the verification of CWC-related chemicals. In this work, a series of ten carbamates (<b>1</b>–<b>10</b>) were comprehensively characterized by GC-EI/MS, GC-CI/MS, and CI-MS/MS. In addition, retention indices (RIs) were calculated based on the GC/EI-MS data for all carbamates (<b>1</b>–<b>10</b>) and were found to ranged from 1645.65 to 1935.45. Over all, the detailed evaluation of their fragmentation pathways, diagnostic ions, and their relative abundances enabled the identification of characteristic spectral features and facilitated the differentiation of structurally related isomeric compounds. This data set provide valuable analytical information for the verification of carbamates in environmental and related matrices, as well as during OPCW proficiency test (PTs).</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149016712","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":"An Automated Tool for Predicting Ion-Molecule Reaction Rates in CI-MS: Application to PCDDs and PCDFs","authors":"Manjeet Bhatia","doi":"10.1002/jms.70112","DOIUrl":"10.1002/jms.70112","url":null,"abstract":"<div>\u0000 \u0000 <p>Polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are persistent environmental pollutants that bioaccumulate through the food chain, posing serious health risks to humans and animals. Dioxins and Furans are persistent, ultra-trace semi-volatile organic compounds (SVOCs) characterized by exceptionally low vapor pressures. Their quantification using chemical ionization mass spectrometry (CI-MS) and gas chromatography mass spectrometry (GC-MS) critically depends on their intrinsic physicochemical properties. In this work, density functional theory (DFT) calculations were employed to determine key molecular parameters of analytical relevance, including proton affinity, ionization energy, dipole moment, and polarizability of the 20 most important PCDDs and PCDFs. Furthermore, rate coefficients for ion-molecule reactions with the reagent ions H₃O<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {}^{+} $$</annotation>\u0000 </semantics></math> and NO<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {}^{+} $$</annotation>\u0000 </semantics></math> were evaluated via classical collision models. The thermodynamic feasibility of proton- and charge-transfer pathways was systematically examined under elevated temperature and energetic conditions typical of CI-MS. In particular, the enthalpy of reaction with NO<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow></mrow>\u0000 <mrow>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {}^{+} $$</annotation>\u0000 </semantics></math> ions was computed to confirm the viability of charge transfer mechanisms. Additionally, we present a Python-based automated utility and database of over 200 VOCs with DFT-derived descriptors for rapid estimation of reaction rate coefficients, ion kinetic energies, effective temperatures, and center-of-mass energies in CI-MS processes. (Link: https://github.com/Manjeetkb/rate-cal)</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148982837","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":"From Wartime Nuclear Physics to Isotope Science: George Page and the Foundations of New Zealand Mass Spectrometry","authors":"Kevin Faure,&nbsp;Andy Phillips","doi":"10.1002/jms.70113","DOIUrl":"10.1002/jms.70113","url":null,"abstract":"<div>\u0000 \u0000 <p>The establishment of mass spectrometry in New Zealand coincided with the transition of wartime nuclear physics into civilian research applications in geochemistry, hydrology, geothermal studies, mineral resources and environmental science. George Page (1920–1967) played a central but often overlooked role in New Zealand. Drawing on wartime and post-World War II experience in isotope separation and instrumentation, Page was directly responsible for the construction of New Zealand's first operational mass spectrometer at the Dominion Physical Laboratory. Working with Athol Rafter and Gordon Fergusson, he helped establish the technical capability that supported early radiocarbon dating, stable isotope geochemistry and hydrological studies, including the identification of the post-1954 rise in atmospheric ¹⁴C. His work was rarely documented in publications. Instead, his contribution lay in the design and operation of the instruments that made isotope measurements possible with limited resources. This paper examines Page's role through the instruments he developed and shows how they laid the groundwork for isotope science in New Zealand.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148969281","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":"Phytochemical Identification of Major Compounds From Leaves of Nicotiana glauca Graham (Solanaceae) Extracts Using LC-ESI-MS/MS and Molecular Docking Analysis","authors":"WardaTrifa,&nbsp;Salah Akkal,&nbsp;Olivier Perruchon,&nbsp;Isabelle Schmitz,&nbsp;Carlos Afonso,&nbsp;Abdelhakim Elomri,&nbsp;Aziza Huseynova,&nbsp;Meral Kekeçoğlu,&nbsp;Rafik Menacer","doi":"10.1002/jms.70111","DOIUrl":"10.1002/jms.70111","url":null,"abstract":"<div>\u0000 \u0000 <p><i>Nicotiana glauca</i> Graham (Solanaceae), also known as tree tobacco, naturally grows in dry, arid regions of North America, Africa, and Europe. It is recognized for both toxic and medicinal properties. This study aimed to analyze the metabolic profile of crude leaf extracts from <i>N. glauca</i> using liquid chromatography–electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS). A total of 16 different compounds were identified, including five alkaloids, two coumarins, two flavonoids, and two monoterpenes, as well as four hydroxycinnamic acid derivatives and one homoserine lactone. Some of these compounds were reported for the first time in <i>N. glauca</i>. According to the available literature, this is the first study to report the presence of puromycin in the genus <i>Nicotiana</i>. In addition, molecular docking studies were carried out to investigate the active site of human peroxiredoxin 5 (PDB ID: 1HD2), aiming to elucidate the potential interactions between the identified compounds and this receptor. These results suggest that <i>N. glauca</i> could be a good source of natural chemicals for future medical or nutritional research.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148963443","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":"Fate of Aflatoxins and Fumonisins During Gluten-Free Pasta Processing: Untargeted 13C-Labelling LC-HRMS Based Approach","authors":"Eleonora Rollo,&nbsp;Alexandra Schamann,&nbsp;Maria Doppler,&nbsp;Alexandra Malachová,&nbsp;Rudolf Krska,&nbsp;Michele Suman","doi":"10.1002/jms.70106","DOIUrl":"https://doi.org/10.1002/jms.70106","url":null,"abstract":"<p>Based on previous experience and current knowledge, it is assumed that mycotoxins contaminating raw materials could be degraded or modified due to exposure to thermal and mechanical conditions during food processing, potentially resulting in degradation and/or conversion products. Nowadays, most of the information on the novel degradation products of mycotoxins is still missing; the identification and characterization of their structure and their toxicity potential is of high interest for risk assessment strategies. In the present study, the fate of aflatoxins and fumonisins during the production of gluten-free pasta made from maize flour was investigated. Gluten-free pasta was produced from both spiked dough and naturally contaminated flour, processed under pilot plant conditions that mimic the industrial conditions, resulting in a technologically feasible product. Possible degradation products of the spiked mycotoxins were identified using an untargeted stable isotope labelling liquid chromatography high-resolution mass spectrometry approach. No degradation product of aflatoxin B₁ was detected above the detection limit of the experimental setup, and only one possible degradation product of fumonisin B₁ or B₂ at very low levels was found. The results may suggest the stability of these mycotoxins under the production conditions of gluten-free pasta.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70106","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148943190","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":"Detailed Chemical Composition Characterization and Multicomponent Quality Control of Cyclocarya paliurus by Combining UPLC-Q-Orbitrap MS, GC–MS, and GC–IMS","authors":"Jun Zhu,&nbsp;Xinggui Zhang,&nbsp;Yanhua Qin,&nbsp;Fan Cao,&nbsp;Zhiren Yao,&nbsp;Siyang Fang,&nbsp;Zhiqi Yin","doi":"10.1002/jms.70109","DOIUrl":"https://doi.org/10.1002/jms.70109","url":null,"abstract":"<div>\u0000 \u0000 <p><i>Cyclocarya paliurus</i> (<i>C. paliurus</i>) is a novel food resource with traditional medicinal properties, including heat-clearing, detumescence, and analgesia. It has exhibited significant therapeutic effects in the treatment of metabolic diseases such as hyperglycemia, hyperlipidemia, and hypertension, making it a crucial ingredient in pharmaceutical and health food formulations. However, quality control studies focusing on the multi-component pharmacologically active substances in <i>C. paliurus</i> remain limited. Here, this study employed ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry (UPLC-Q-Orbitrap-MS), gas chromatography–mass spectrometry (GC–MS), and gas chromatography–ion mobility spectrometry (GC–IMS) technologies to profoundly characterize major pharmacologically active substances and quantitatively assess the quality of <i>C. paliurus</i>. A total of 88 compounds were identified from <i>C. paliurus</i> by UPLC-Q-Orbitrap MS, whereas 129 volatile constituents were detected through GC–MS and GC–IMS analysis. Furthermore, an adjusted parallel reaction monitoring (PRM) method was developed and validated for the quantification of eight key effective components of different types in <i>C. paliurus</i>, which were selected as benchmark substances for quality evaluation. In summary, this work offers a universally applicable method for identifying global metabolites and determining the multicomponent composition of complex in traditional Chinese medicine ingredients, providing a pragmatic workflow for assessing the quality and consistency.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 10","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148909820","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":"LC–MS/MS-Based Lipidomic Profiling Reveals the Regulatory Effect of Stemoninoamide on TGF-β1-Induced Myofibroblast Transition in HFL1 Cells","authors":"Wen Kang,&nbsp;Xueting Peng,&nbsp;Wenbin Zhou,&nbsp;Chen Zhang","doi":"10.1002/jms.70108","DOIUrl":"10.1002/jms.70108","url":null,"abstract":"<div>\u0000 \u0000 <p>The dried roots of <i>Stemona tuberosa</i>, known as “Bai-Bu” in traditional Chinese medicine, have been employed as a therapeutic agent for the treatment of pertussis and tuberculosis. The chemical composition of <i>S. tuberosa</i> is dominated by alkaloids which have been reported to possess antifibrosis effect. Herein, ELISA kit and immunofluorescence analyses showed that the alkaloid of stemoninoamide (Stem) isolated from <i>S. tuberosa</i> exhibited inhibitory effect on the production of α-SMA and Col-1 of HFL1 cells stimulated by TGF-β1. Further lipidomic analysis based on LC–MS/MS revealed differential metabolites via multivariate statistical analysis. Pathway enrichment analyses indicated that differential metabolites were mostly implicated in S1P/S1PR signaling pathway, which could be potentially associated with the antifibrosis mechanism of Stem.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 9","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148897310","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":"Correction to “A Platform for High Throughput Chemical Analysis of Foods: Characterization of Extra Virgin Olive by Direct Mass Spectrometry and Machine Learning”","authors":"","doi":"10.1002/jms.70107","DOIUrl":"10.1002/jms.70107","url":null,"abstract":"<p>\u0000 <span>N. Sokkalingam</span>, <span>F. Chu</span>, <span>J. Zou</span>, <span>S. Ashrafi</span>, and <span>M. W. Duncan</span>, “ <span>A Platform for High-Throughput Chemical Analysis of Foods: Characterization of Extra Virgin Olive by Direct Mass Spectrometry and Machine Learning</span>,” <i>Journal of Mass Spectrometry</i> <span>61</span>, no. <span>8</span> (<span>2026</span>): e70100, https://doi.org/10.1002/jms.70100.\u0000 </p><p>The word “oil” is missing from the title. The corrected title should read “A Platform for High Throughput Chemical Analysis of Foods: Characterization of Extra Virgin Olive Oil by Direct Mass Spectrometry and Machine Learning”.</p><p>We apologize for this error.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 9","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.70107","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148840431","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":"New Insights Into Electron Impact Mass Spectral Fragmentation of Restricted Aromatic Amines","authors":"Rajkumar Dewani,&nbsp;Munawwer Rasheed,&nbsp;Farman Ahmed,&nbsp;Muhammad Kashif Pervez","doi":"10.1002/jms.70101","DOIUrl":"10.1002/jms.70101","url":null,"abstract":"<div>\u0000 \u0000 <p>Many primary aromatic amines are powerful human carcinogens, which are occasionally found in adulterated food, textile and leather products and dyes. Gas chromatography (GC) coupled with electron impact (EI) mass spectrometry is a commonly used technique for their analysis. Although EI mass spectrometry is widely used for the analysis of primary aromatic amines, information on their fragmentation patterns remains limited, and no comprehensive review has systematically compiled and discussed the available literature. In this work, a comprehensive survey of mass spectral fragmentation of restricted primary aromatic amines through EI ionization is presented with previously reported fragment ions. Mass spectral fragmentation patterns of listed banned aromatic amines are presented, with the most prominent and representative ions addressed and discussed with structures. Variation in fragmentation is explained by examples of structurally similar compounds. The fragmentation of similar aromatic amines has also been discussed comparatively using electrostatic potential mapping. Special consideration has been given to isomer discrimination, taking the example of xylidine isomers, employing statistical algorithms such as independent <i>t</i>-test, k-nearest neighbours and peak intensity ratio analysis of significant peaks. The stabilities of the product fragments have also been accounted for and explained. The aromatic amines mostly fragment predominantly via pathways leading to the formation of cyclopenta-1,3-diene ion, tropylium ions, phenyl cations or their derivatives. Nitrogen is predominantly eliminated from precursor ions as hydrogen cyanide. Most aromatic amines exhibit prominent molecular ion peaks in their mass spectra. The fragmentation patterns of compounds with additional functional groups such as chloro, methoxy, azo and nitro groups have also been discussed.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 9","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148808717","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":"An Improved EA-IRMS Method Using V2O5-Assisted Combustion for Carbon Isotope Analysis of High-Temperature and High-Pressure Metamorphic Graphite","authors":"Li Hongwei,&nbsp;Feng Lianjun,&nbsp;Xu Junjie,&nbsp;Zhao Lei","doi":"10.1002/jms.70105","DOIUrl":"https://doi.org/10.1002/jms.70105","url":null,"abstract":"<div>\u0000 \u0000 <p>An improved method was proposed, which addressed the technical challenge of incomplete combustion and conversion of high-temperature, high-pressure metamorphic graphite—a chemically stable material for conventional EA-IRMS method analysis. The method was based on the addition of an efficient oxidant. Using graphite from a Sri Lankan charnockite (G1) and graphite containing pyrite (G2) as test materials, the effects of oxygen injection modes and solid oxidants (CuO and V₂O₅) on combustion efficiency were evaluated. It was demonstrated that merely increasing oxygen flow rate or duration failed to achieve complete oxidation of the samples, whereas the addition of V₂O₅ effectively resolved the problem. By optimizing reaction conditions, an optimal analysis method was proposed: mixing the graphite sample with V₂O₅ at a mass ratio of no less than 1:6 and injecting oxygen at a flow rate of 175 mL/min for 6 s. Under these conditions, both types of refractory graphite samples achieved complete combustion, significantly enhancing carbon conversion efficiency, ensuring the accuracy of δ¹³C analyses. The method substantially extends the applicability of EA-IRMS technology for isotope analysis of inert geological carbon materials, providing reliable and critical support for research on deep carbon cycling, graphite deposit genesis, and related studies.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 9","pages":""},"PeriodicalIF":2.1,"publicationDate":"2026-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148783883","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}