Journal of Mass Spectrometry最新文献

筛选
英文 中文
Solutions and Challenges in Focusing Trap and Spectral Deconvolution for Characterization of Odor Active VOCs in Hot Mix-Asphalt. 聚焦陷阱和光谱反褶积表征热混合沥青中气味活性VOCs的解决方案和挑战。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70063
S Dugheri, L Venturini, G Cappelli, R Gori, M Sajewicz, I Rapi, F Cioni, E Guerriero, D Squillaci, N Fanfani, V Traversini, A Baldassarre, N Mucci
{"title":"Solutions and Challenges in Focusing Trap and Spectral Deconvolution for Characterization of Odor Active VOCs in Hot Mix-Asphalt.","authors":"S Dugheri, L Venturini, G Cappelli, R Gori, M Sajewicz, I Rapi, F Cioni, E Guerriero, D Squillaci, N Fanfani, V Traversini, A Baldassarre, N Mucci","doi":"10.1002/jms.70063","DOIUrl":"https://doi.org/10.1002/jms.70063","url":null,"abstract":"<p><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>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":"e70063"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","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}
引用次数: 0
Phthalates and Mixed Alkyl Phthalates Analysis in Plastics Using GC-MS With Cold EI. 冷EI气相色谱-质谱法分析塑料中的邻苯二甲酸酯和混合烷基邻苯二甲酸酯。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70062
Oneg Elkabets, Benny Neumark, Aviv Amirav
{"title":"Phthalates and Mixed Alkyl Phthalates Analysis in Plastics Using GC-MS With Cold EI.","authors":"Oneg Elkabets, Benny Neumark, Aviv Amirav","doi":"10.1002/jms.70062","DOIUrl":"https://doi.org/10.1002/jms.70062","url":null,"abstract":"<p><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":"e70062"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","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}
引用次数: 0
A Simple, Rapid, and Clinically Transferable LC-MS/MS Method for the Detection of Sex Steroid Hormone Metabolic Profiles. 一种简单、快速、临床可转移的LC-MS/MS检测性类固醇激素代谢谱的方法。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70059
Yongjuan Jia, Xingli Liu, Yongmei Chen, Wei Li
{"title":"A Simple, Rapid, and Clinically Transferable LC-MS/MS Method for the Detection of Sex Steroid Hormone Metabolic Profiles.","authors":"Yongjuan Jia, Xingli Liu, Yongmei Chen, Wei Li","doi":"10.1002/jms.70059","DOIUrl":"https://doi.org/10.1002/jms.70059","url":null,"abstract":"<p><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 R<sup>2</sup> > 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>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":"e70059"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","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}
引用次数: 0
Toward Screening for Aromatic N-Heterocycle-Based Ionic Liquid Species in Solution by Mass Spectrometry. 用质谱法筛选溶液中芳香族n -杂环离子液体。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70060
Taofiq Abdulraheem, Chibuike Onyeogulu, Andie L M Nanney, Laura S Bailey, Kari B Basso, Amanda L Patrick
{"title":"Toward Screening for Aromatic N-Heterocycle-Based Ionic Liquid Species in Solution by Mass Spectrometry.","authors":"Taofiq Abdulraheem, Chibuike Onyeogulu, Andie L M Nanney, Laura S Bailey, Kari B Basso, Amanda L Patrick","doi":"10.1002/jms.70060","DOIUrl":"https://doi.org/10.1002/jms.70060","url":null,"abstract":"<p><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 m/z 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 m/z 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>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":"e70060"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","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}
引用次数: 0
Ion Evaporation From Gas-Phase Polyethylene Glycol Ions. 气相聚乙二醇离子的离子蒸发。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70061
Juan Fernandez de la Mora, Luis J Perez-Lorenzo, M Supper, Malte Kaspereit
{"title":"Ion Evaporation From Gas-Phase Polyethylene Glycol Ions.","authors":"Juan Fernandez de la Mora, Luis J Perez-Lorenzo, M Supper, Malte Kaspereit","doi":"10.1002/jms.70061","DOIUrl":"https://doi.org/10.1002/jms.70061","url":null,"abstract":"<p><p>The spontaneous loss of charge (ion evaporation) from multiply charged gas-phase polyethylene glycol (PEG) ions (1.25 to ~5.25 kDa) is investigated with two ion mobility instruments placed in series with a heated reactor in between. Several purified PEG samples are electrosprayed into the gas phase from 10 mM ammonium acetate solutions in methanol. Globular PEG cations do not evaporate small ions even when heated to 100°C. Yet, they evaporate them at 20°C when charged beyond the point where part of the chain is linear and the rest forms a globule. The binding energy of ammonium to the globule is accordingly considerably larger than to the linear chain. Although naturally charged PEG anions are generally slightly charged and globular, they do evaporate single charges spontaneously, even at room temperature. Future work using this tandem ion mobility methodology will hopefully determine the binding energy of small anions and cations to the globular and the linear portion of PEG ions.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":"e70061"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147773807","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}
引用次数: 0
Cyclic Peptide Conformational Landscapes Through the Lens of Mass Spectrometry and Orthogonal Spectroscopy. 质谱和正交光谱的环肽构象景观研究。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-05-01 DOI: 10.1002/jms.70058
Emmanuel Nkyaagye, Happy Abena Safoah, Thanh D Do
{"title":"Cyclic Peptide Conformational Landscapes Through the Lens of Mass Spectrometry and Orthogonal Spectroscopy.","authors":"Emmanuel Nkyaagye, Happy Abena Safoah, Thanh D Do","doi":"10.1002/jms.70058","DOIUrl":"10.1002/jms.70058","url":null,"abstract":"<p><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 N-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":"e70058"},"PeriodicalIF":2.0,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","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":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Reverse-Phase High-Performance Liquid Chromatography/Mass Spectrometry (RP-LC–MS/MS, Label-Free Method) for Component Analysis of Gonadotropin Drugs 反相高效液相色谱/质谱(RP-LC-MS/MS,无标签法)分析促性腺激素药物成分
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-04-08 DOI: 10.1002/jms.70057
Daomiao Huang, Hong Chen, Hai Zhang, Xin Dong
{"title":"Reverse-Phase High-Performance Liquid Chromatography/Mass Spectrometry (RP-LC–MS/MS, Label-Free Method) for Component Analysis of Gonadotropin Drugs","authors":"Daomiao Huang,&nbsp;Hong Chen,&nbsp;Hai Zhang,&nbsp;Xin Dong","doi":"10.1002/jms.70057","DOIUrl":"10.1002/jms.70057","url":null,"abstract":"<div>\u0000 \u0000 <p>In assisted reproductive technology (ART), controlled ovarian hyperstimulation (COS) plays an important role in guiding treatment progress and determining success. Many ovulation-inducing agents are used in this process, including human menopausal gonadotropin (HMG), recombinant follicle-stimulating hormone (r-FSH), recombinant luteinizing hormone (r-hLH), urinary human chorionic gonadotropin (u-hCG), and recombinant human chorionic gonadotropin (r-hCG). HMG, which comes from the urine of postmenopausal women, mainly contains FSH, LH, and hCG. While bioactivity-based potency units and immunoassay-based ELISA methods remain the gold standard for quantifying protein therapeutics, LC–MS/MS is emerging as a game-changing technology. Its unique strengths are exceptional specificity and absolute quantification capabilities, independence from specialized reagents, powerful multiplexing potential, and ability to provide structural insights, establishing it as an essential tool for both orthogonal verification and cutting-edge research in the field. This study used reverse-phase liquid chromatography with mass spectrometry (RP-LC–MS/MS) and a label-free quantitative proteomics method to analyze imported r-hFSH, r-hLH, r-hCG (Gonal-F, Luveris, and Ovidrel), three domestic HMG products (Le Baode, Man Fuxin, and Xin Yunle), and u-hCG (Li Zhu). The results showed that the purity of the main component in imported gonadotropin drugs was higher than 98.55%. On the other hand, the main element of domestic u-HMG is FSH, with small amounts of hCG and very little LH. These results reveal significant differences in the composition of imported and domestic gonadotropin products, underscoring the need to further evaluate their biological activity and clinical effectiveness. This study provides important insights into drug selection for ART, with practical value for improving the quality of HMG drugs and making better use of them in clinical settings.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147639112","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}
引用次数: 0
High-Throughput N-Glycan Analysis by IR-MALDESI With a 1.5-kHz Pulsed Mid-IR Laser 1.5 khz脉冲中红外激光IR-MALDESI高通量n -聚糖分析
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-04-07 DOI: 10.1002/jms.70056
Seth M. Eisenberg, Sarah M. Ashbacher, Alexander A. C. Wainwright, Aosheng Gu, R. J. Dwayne Miller, David C. Muddiman
{"title":"High-Throughput N-Glycan Analysis by IR-MALDESI With a 1.5-kHz Pulsed Mid-IR Laser","authors":"Seth M. Eisenberg,&nbsp;Sarah M. Ashbacher,&nbsp;Alexander A. C. Wainwright,&nbsp;Aosheng Gu,&nbsp;R. J. Dwayne Miller,&nbsp;David C. Muddiman","doi":"10.1002/jms.70056","DOIUrl":"10.1002/jms.70056","url":null,"abstract":"<p>Infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) is a laser-based, hybrid ionization source for mass spectrometry, enabling both mass spectrometry imaging (MSI) and high-throughput screening (HTS). In this work, a 2.2-ns, 2.72-μm laser, operating at 1.5 kHz, was integrated into the IR-MALDESI platform to evaluate its performance for robust HTS and glycan profiling. The system produced robust HTS performance, achieving a relative standard deviation (RSD) of 9.1% with no detectable carryover between wells and consistent ion abundances in multiwell screening experiments. Using this configuration, 29 glycans were detected from a solution of cleaved <i>N</i>-glycans derived from bovine fetuin, with multiple charge states observed for several species. These results demonstrate rapid, high-throughput analysis and expanded glycan detection enabled by desorption using a low-power mid-IR laser operating at kHz repetition rates, highlighting its potential for advanced biochemical screening and characterization.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 5","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13055878/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147627929","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}
引用次数: 0
Ultra-Performance Liquid Chromatography-Electrospray Ionization-Ion Trap Tandem Mass Spectrometry for Fragmentation of Cyclic Dipeptides: Methodology and Application to the Chemical Profiling of the Fungus Hormonema dematioides. 环二肽片段化的超高效液相色谱-电喷雾电离-离子阱串联质谱法:方法及其在真菌激素化学谱分析中的应用。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-04-01 DOI: 10.1002/jms.70055
Min Jae Kim, Xinyun Zhang, Zhao Yang, Xiaofan Fan, Hongjuan Pan, Zhihong Cheng
{"title":"Ultra-Performance Liquid Chromatography-Electrospray Ionization-Ion Trap Tandem Mass Spectrometry for Fragmentation of Cyclic Dipeptides: Methodology and Application to the Chemical Profiling of the Fungus Hormonema dematioides.","authors":"Min Jae Kim, Xinyun Zhang, Zhao Yang, Xiaofan Fan, Hongjuan Pan, Zhihong Cheng","doi":"10.1002/jms.70055","DOIUrl":"https://doi.org/10.1002/jms.70055","url":null,"abstract":"<p><p>Cyclic dipeptides (CDPs), distinguished by a 2,5-diketopiperazine core, exhibit a broad spectrum of biological activities. The (un)targeted discovery of CDPs in complex matrices is therefore of considerable interest, and mass spectrometry (MS) offers unrivalled advantages: rapid analysis, high sensitivity, minimal sample consumption, and limited pre-treatment requirements. Yet, confident MS-based identification of CDPs has been hampered by the scarcity of authentic reference standards. To address this deficit, we undertook a systematic investigation of 21 CDPs isolated from the fungus Hormonema dematioides using ultra-performance liquid chromatography-electrospray ionization-linear ion trap multistage MS (UPLC-ESI-LIT-MS<sup>n</sup>) in positive ion mode. Hierarchical MS<sup>2</sup> and MS<sup>3</sup> experiments afforded reproducible fragmentation pathways that unambiguously delineated the CDP nucleus and the constituent amino acid residues. For the first time, we herein proposed [M + H-17]<sup>+</sup> and [M + H-56]<sup>+</sup> as co-diagnostic ions for the 2,5-diketopiperazine scaffold, together with the previously reported [M + H-28]<sup>+</sup>, [M + H-45]<sup>+</sup>, and [M + H-73]<sup>+</sup> ions. Additionally, in contrast to previous reports, the [M + H-28]<sup>+</sup> ion consistently appeared as the base peak for the majority of CDPs examined. Amino-acid-specific fragments were found to be strictly dependent on the nature of the incorporated residues. These fragmentation rules were subsequently applied to the untargeted profiling of H. dematioides, enabling the identification or tentative annotation of 30 CDPs through combined UV and MS<sup>n</sup> (n = 3) data, corroborated wherever possible by authentic standards. Notably, 10 of the CDPs are reported here for the first time from this fungal species.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 4","pages":"e70055"},"PeriodicalIF":2.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147574329","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}
引用次数: 0
Beware the Artifact: Generation of Ellagic Acid and Related Species During Atmospheric Solid Analysis Probe (ASAP) Measurements of Iron Gall Inks and Tannins in the Negative Ionization Mode. 当心神器:大气固体分析探针(ASAP)在负电离模式下测量铁胆墨水和单宁时产生鞣花酸和相关物质。
IF 2 3区 化学
Journal of Mass Spectrometry Pub Date : 2026-04-01 DOI: 10.1002/jms.70045
Thomas Willms
{"title":"Beware the Artifact: Generation of Ellagic Acid and Related Species During Atmospheric Solid Analysis Probe (ASAP) Measurements of Iron Gall Inks and Tannins in the Negative Ionization Mode.","authors":"Thomas Willms","doi":"10.1002/jms.70045","DOIUrl":"10.1002/jms.70045","url":null,"abstract":"<p><p>A detailed comparative analysis of the results of atmospheric solid analysis probe (ASAP) mass spectrometry of inks, tannins, and gallic acid (GA) in the negative ionization mode was performed. Results obtained for tannin by ASAP have been compared with those obtained with electrospray ionization (ESI). Apart from the GA ion, measurements frequently also yielded anions corresponding to association products and condensation products. At zero collision energy, pure GA gave a dimeric adduct (m/z 339); the formation of ions at m/z 303 and 304 was favored by increased temperatures and collision energies. In the case of inks, the subsequent dehydrogenation of such species to ellagic acid (EA) (m/z 301) was attributed to the oxidative effect of the iron III ion. On the basis of the results, a modification of the \"standard ink protocol\" has been suggested. Furthermore, several yet non-described breakdown products and radical ion species of GA and EA ions were identified.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"61 4","pages":"e70045"},"PeriodicalIF":2.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13017080/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147512616","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}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信
小红书