Journal of the American Society for Mass Spectrometry最新文献

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Faces of Mass Spectrometry/Yan Wang. 质谱分析/王燕。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-26 DOI: 10.1021/jasms.5c00313
Anne Brenner, J D Brookbank
{"title":"Faces of Mass Spectrometry/Yan Wang.","authors":"Anne Brenner, J D Brookbank","doi":"10.1021/jasms.5c00313","DOIUrl":"https://doi.org/10.1021/jasms.5c00313","url":null,"abstract":"","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145172165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
SLIMPHONY: A SLIM-Based Instrument That Orchestrates Complex Ion Mobility-Mass Spectrometry Experiments. SLIMPHONY:一种基于细长的仪器,可协调复杂离子迁移-质谱实验。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-26 DOI: 10.1021/jasms.5c00217
AnneClaire Wageman, Addison E Roush, Yuan Feng, Matthew F Bush
{"title":"SLIMPHONY: A SLIM-Based Instrument That Orchestrates Complex Ion Mobility-Mass Spectrometry Experiments.","authors":"AnneClaire Wageman, Addison E Roush, Yuan Feng, Matthew F Bush","doi":"10.1021/jasms.5c00217","DOIUrl":"https://doi.org/10.1021/jasms.5c00217","url":null,"abstract":"<p><p>The inherent heterogeneity of biological macromolecules offers a unique challenge for analysis. The combination of ion mobility (IM) and mass spectrometry (MS) is sensitive to the size, shape, and dynamics of, for example, proteins and their complexes. Combining multiple dimensions of ion mobility and mass spectrometry (IM-IM-MS) while leveraging unique gas-phase manipulations between dimensions has great potential for increasing the information content for challenging analytes. Here, we introduce an instrument, SLIMPHONY, which was built using the Structures for Lossless Ion Manipulations (SLIM) architecture. SLIMPHONY is unique in that eight independently controlled traveling-wave regions work in concert to enable complex, multidimensional separations. Single-dimension IM-MS experiments were used to separate a mixture of protein and protein-complex ions and demonstrate that the peak-to-peak resolution increases roughly with the square root of the separation length for a pair of hexakis(fluoroalkoxy)phosphazine ions. Ion selection and trapping between dimensions was then used to probe the gas-phase unfolding of a subpopulation of ubiquitin ions. Finally, by varying the guard potential used to confine ions, we demonstrate tunable activation of ubiquitin subpopulations, which we analyzed using IM separations of various lengths. With the ability to select and activate ions in multiple regions, to vary the number of dimensions of IM, and to control the length of IM separation, SLIMPHONY is a flexible platform for characterizing protein ions.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Rapid Screening and Prioritization of Culture Conditions for Natural Product Discovery using the Liquid Microjunction Surface Sampling Probe. 利用液体微结表面采样探针快速筛选和优选天然产物发现的培养条件。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-26 DOI: 10.1021/jasms.5c00193
Jessie F Deng, Jennifer L Kolwich, Georgia Reed, Rachel L Theriault, Haidy Metwally, Lainey Ennett, Chang Liu, Randy E Ellis, Avena C Ross, Richard D Oleschuk
{"title":"Rapid Screening and Prioritization of Culture Conditions for Natural Product Discovery using the Liquid Microjunction Surface Sampling Probe.","authors":"Jessie F Deng, Jennifer L Kolwich, Georgia Reed, Rachel L Theriault, Haidy Metwally, Lainey Ennett, Chang Liu, Randy E Ellis, Avena C Ross, Richard D Oleschuk","doi":"10.1021/jasms.5c00193","DOIUrl":"https://doi.org/10.1021/jasms.5c00193","url":null,"abstract":"<p><p>The discovery of novel bioactive compounds remains a cornerstone of natural product (NP) chemistry. However, traditional NP discovery workflows are time- and resource-intensive, hindering sustainability and efficiency of multicondition screening projects. This study evaluates the application of the liquid microjunction surface sampling probe (LMJ-SSP) with partial least-squares discriminant analysis (PLS-DA) as a preliminary step in the NP discovery pipeline. By integrating ambient mass spectrometry with machine learning, we analyzed four strains of <i>Penicillium</i> fungi grown under 13 unique conditions <i>in situ,</i> without sample preparation. Using PLS-DA, we prioritized the growth conditions that maximized chemical diversity, offering insights into metabolite composition prior to resource-intensive steps in the NP discovery workflow. This LMJ-SSP-based approach achieved a significant reduction in sampling time (96%), overall cost (98%), and solvent consumption (98%)─streamlining the NP discovery pipeline through chemically informed prioritization and improved sustainability.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Retention Time Interpolation Enhances Peptide Mapping for HDX-MS. 保留时间插值增强HDX-MS的肽图谱。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-26 DOI: 10.1021/jasms.5c00156
Damon Griffiths, Juan P Rincon Pabon, Charlotte Guffick, Argyris Politis
{"title":"Retention Time Interpolation Enhances Peptide Mapping for HDX-MS.","authors":"Damon Griffiths, Juan P Rincon Pabon, Charlotte Guffick, Argyris Politis","doi":"10.1021/jasms.5c00156","DOIUrl":"https://doi.org/10.1021/jasms.5c00156","url":null,"abstract":"<p><p>Hydrogen/deuterium exchange mass spectrometry (HDX-MS) is a powerful technique for studying protein structural dynamics. A critical step in the HDX-MS workflow is generating a peptide map from nondeuterated samples, which serves as the reference for identifying and monitoring peptides in subsequent deuterium-labeled experiments. Maximizing peptide identifications improves sequence coverage and redundancy, enhancing the information content and spatial resolution of the HDX-MS data. However, peptide identification is often limited by suboptimal peptide separation/fragmentation. In other proteomic workflows, longer liquid chromatography (LC) gradients are commonly used to improve the peptide identification by increasing resolution. However, in HDX-MS workflows, such gradients are generally incompatible due to time constraints imposed by deuterium/hydrogen back-exchange. To address this, we introduce a flexible workflow that uses long-gradients during initial peptide mapping, followed by retention time (RT) interpolation for application in subsequent short-gradient HDX-MS. By performing both long- and short-gradient peptide mapping, we used shared peptides to generate a regression model that predicts short-gradient RTs for all peptides identified in the long-gradient experiment. This enables the use of the richer peptide maps provided by long-gradient chromatography without compromising the deuterium retention. The method is implemented by <i>RTinterpolator</i>, a freely available R script compatible with widely used HDX analysis platforms that rely on reference RT values for peptide monitoring in deuterium-labeled data. By providing predicted RTs aligned to short gradients, <i>RTinterpolator</i> offers a practical, accessible, and instrument-independent way of increasing sequence coverage and redundancy in HDX-MS experiments, particularly for large or complex proteins susceptible to the limitations of short-gradient chromatography.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145147401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Structural Elucidation of Phosphatidylcholines via Radical-Directed Dissociation of [M + CuII + Anion]+ Ion Types. 通过[M + CuII +阴离子]+离子类型的自由基定向解离研究磷脂酰胆碱的结构。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-23 DOI: 10.1021/jasms.5c00197
Zunaira Naeem, Tingting Yan, Julia R Bonney, Troy R Scoggins, Boone M Prentice
{"title":"Structural Elucidation of Phosphatidylcholines via Radical-Directed Dissociation of [M + Cu<sup>II</sup> + Anion]<sup>+</sup> Ion Types.","authors":"Zunaira Naeem, Tingting Yan, Julia R Bonney, Troy R Scoggins, Boone M Prentice","doi":"10.1021/jasms.5c00197","DOIUrl":"https://doi.org/10.1021/jasms.5c00197","url":null,"abstract":"<p><p>Tandem mass spectrometry (MS/MS) is frequently used in phospholipid characterization to determine lipid class, fatty acyl chain length, and degree of unsaturation. However, conventional MS/MS methods are limited in characterizing isomeric lipids resulting from variants in double bond and <i>sn</i>-positions within the fatty acyl chains. This limitation is due to the fact that conventional collision induced dissociation (CID) of even-electron lipid precursor ions does not generate highly efficient product ions from intrachain fragmentation of the fatty acyl substituents. Herein, we have developed a workflow that leverages a new lipid ion type to facilitate radical-directed dissociation (RDD). Briefly, low-energy CID of [M + Cu<sup>II</sup> + anion]<sup>+</sup> ion types results in a radical cation, and subsequent activation of the radical cation results in highly efficient intrachain fragmentation of fatty acyl chains. This method provides abundant diagnostic fragment ions that are associated with the double bond and fatty acyl chain positions on the glycerol backbone and thus can be used to differentiate isomeric phosphatidylcholines (PCs). The incorporation of an anionic ligand in the [PC + Cu<sup>II</sup> + anion]<sup>+</sup> ion type is key to this chemistry. Specifically, the major fragmentation channel for the [PC + Cu<sup>I</sup>]<sup>+</sup> ion type is neutral loss of phosphocholine headgroup but shifts to RDD for [PC + Cu<sup>II</sup> + anion]<sup>+</sup> ion types containing strongly electronegative anions.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":2.7,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145123837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Characterizing the Energy Surfaces of Competing Pathways in Gas-Phase Charge Inversion Ion/Ion Reactions Involving Cationized Lipids and Anionic Diacids 表征气相电荷反转离子/离子反应中涉及阳离子脂质和阴离子二酸的竞争途径的能面。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-20 DOI: 10.1021/jasms.5c00123
Yingchan Guo, , , Jonathan T. Specker, , , Pratiksha B. Gaikwad, , , Ramón Alain Miranda-Quintana, , and , Boone M. Prentice*, 
{"title":"Characterizing the Energy Surfaces of Competing Pathways in Gas-Phase Charge Inversion Ion/Ion Reactions Involving Cationized Lipids and Anionic Diacids","authors":"Yingchan Guo,&nbsp;, ,&nbsp;Jonathan T. Specker,&nbsp;, ,&nbsp;Pratiksha B. Gaikwad,&nbsp;, ,&nbsp;Ramón Alain Miranda-Quintana,&nbsp;, and ,&nbsp;Boone M. Prentice*,&nbsp;","doi":"10.1021/jasms.5c00123","DOIUrl":"10.1021/jasms.5c00123","url":null,"abstract":"<p >Accurate structural identification of lipids in mass spectrometry is essential for advancing lipidomics and achieving a holistic understanding of complex cellular systems. Gas-phase charge inversion ion/ion reactions, which allow for alteration of the ion type before dissociation, have been shown to improve lipid identification. The products observed from these reactions arise from competing and consecutive pathways, but limited studies have been performed to characterize the mechanisms of these interactions. Specifically, we have used a charge inversion ion/ion reaction between 1,4-phenylenedipropionic acid (PDPA) and phosphatidylcholines (PCs) to provide structural information on fatty acyl <i>sn</i>-positions and enable separation of isobaric and isomeric lipids. Upon reaction with PDPA, [PC + H]<sup>+</sup>, [PC + Na]<sup>+</sup>, and [PC + K]<sup>+</sup> analyte ion types each demonstrate differences in partitioning between two major product ion channels: successful lipid charge inversion resulting in a demethylated lipid anion, which can then be subjected to collision induced dissociation (CID) to reveal fatty acyl <i>sn</i>-positions, and single-particle transfer from PC to PDPA resulting in a neutral lipid and charge reduced PDPA, which provides no information on the lipid structure. In this work, density functional theory (DFT) calculations were performed to characterize relevant potential energy barriers for the competing processes, which enables insights into the factors that affect the relative product ion partitioning. These calculations provided detailed insights into the structural dynamics and potential energy barriers associated with proton transfer, methyl group migration, and other competing interactions. Our results revealed that specific transition states differ significantly depending on the ion type and reaction environment, suggesting that the energetic landscape of these processes is influenced by both the size and the coordination state of the cation. Understanding the roles of the energy barriers in these competing reaction processes within the ion–ion reaction complex is crucial to increasing reaction efficiency and designing next-generation reagents to enable improved lipid structural elucidation by gas-phase reactions. This research provides a fundamental perspective of ion/ion reaction mechanisms and illustrates the importance of the ion type and ion structure on product ion partitioning. This deeper mechanistic understanding highlights the nuanced balance between thermodynamics and kinetics in determining product distribution, and these factors can be used to intelligently select new reagents to precisely tune and control desired reaction products.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 10","pages":"2103–2116"},"PeriodicalIF":2.7,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145102558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Feasibility of Rapid Regulatory Differentiation of TNF Receptor 2-Fc Fusion Protein Products from Various Manufacturers in the Chinese Market Using a Novel Mass Spectrometry-Based Multi-attribute Method (MAM) 利用一种基于质谱的多属性方法(MAM)对中国市场不同制造商TNF受体2-Fc融合蛋白产品进行快速调控分化的可行性
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-18 DOI: 10.1021/jasms.5c00085
Mengjiao Xu, , , Mingming Xu, , , Tao Liu, , , Dan Mao, , , Chunguang Zheng, , , Wei Yu, , , Qingcheng Guo, , , Zhixin Li, , , Tianyu Gao, , , Yule Ren, , , Weifan Zhu, , , Huangzhen Zhuang, , , Zhiyuan Pan, , , Fugui Wang, , , Xinxin Fang, , , Shanshan Dong, , , Lankun Song, , , Xi Chen, , , Aiying Nie, , , Lusha Ji, , , Weizhu Qian, , , Sheng Hou, , , Jun Li, , , Yajun Guo*, , , Dapeng Zhang*, , , Jin Xu*, , , Hong Shao*, , and , Huaizu Guo*, 
{"title":"Feasibility of Rapid Regulatory Differentiation of TNF Receptor 2-Fc Fusion Protein Products from Various Manufacturers in the Chinese Market Using a Novel Mass Spectrometry-Based Multi-attribute Method (MAM)","authors":"Mengjiao Xu,&nbsp;, ,&nbsp;Mingming Xu,&nbsp;, ,&nbsp;Tao Liu,&nbsp;, ,&nbsp;Dan Mao,&nbsp;, ,&nbsp;Chunguang Zheng,&nbsp;, ,&nbsp;Wei Yu,&nbsp;, ,&nbsp;Qingcheng Guo,&nbsp;, ,&nbsp;Zhixin Li,&nbsp;, ,&nbsp;Tianyu Gao,&nbsp;, ,&nbsp;Yule Ren,&nbsp;, ,&nbsp;Weifan Zhu,&nbsp;, ,&nbsp;Huangzhen Zhuang,&nbsp;, ,&nbsp;Zhiyuan Pan,&nbsp;, ,&nbsp;Fugui Wang,&nbsp;, ,&nbsp;Xinxin Fang,&nbsp;, ,&nbsp;Shanshan Dong,&nbsp;, ,&nbsp;Lankun Song,&nbsp;, ,&nbsp;Xi Chen,&nbsp;, ,&nbsp;Aiying Nie,&nbsp;, ,&nbsp;Lusha Ji,&nbsp;, ,&nbsp;Weizhu Qian,&nbsp;, ,&nbsp;Sheng Hou,&nbsp;, ,&nbsp;Jun Li,&nbsp;, ,&nbsp;Yajun Guo*,&nbsp;, ,&nbsp;Dapeng Zhang*,&nbsp;, ,&nbsp;Jin Xu*,&nbsp;, ,&nbsp;Hong Shao*,&nbsp;, and ,&nbsp;Huaizu Guo*,&nbsp;","doi":"10.1021/jasms.5c00085","DOIUrl":"10.1021/jasms.5c00085","url":null,"abstract":"<p >Ensuring the quality of pharmaceutical products, particularly for complex recombinant protein drugs such as TNF receptor 2-Fc fusion proteins (TNFR2-Fc, Etanercept), poses significant public health challenges. These products, including biosimilars and follow-on versions, exhibit intricate glycosylation patterns and heterogeneous post-translational modifications, complicating their analytical assessment. The Chinese market, hosting four different TNFR2-Fc products, presents a unique regulatory challenge for rapid differentiation and quality control. This study developed a novel mass spectrometry-based multiattribute method (MAM) to address this challenge, enabling simultaneous monitoring of multiple quality attributes and effective differentiation among products from various manufacturers. Conventional techniques initially indicated high purity across all products, but these methods provided limited capabilities for differentiation. The improved MAM approach, involving desialylation, partial deglycosylation, and digestion steps, minimizes heterogeneity and simplifies analysis. This method successfully indicates differences in primary amino acid sequences and specific quality attributes, allowing for a clear differentiation among manufacturers. Notably, products from manufacturers A and B, as well as C and D, despite their high similarity, could be differentiated by their O-glycan profiles. Further activity evaluations revealed that the products from manufacturers C and D exhibited lower binding and biological activity, potentially due to differences in primary amino acid sequences or disulfide bond mismatches. Additionally, all products demonstrated similar Fc-effector functions. In conclusion, this study underscores the variability among TNFR2-Fc products in the Chinese market and the necessity for robust regulatory oversight. The MAM method developed herein serves as a rapid, accurate, and technologically advanced platform for quality control with significant implications for regulatory authorities, healthcare providers, and patients in ensuring access to safe and effective TNFR2-Fc products.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 10","pages":"2059–2071"},"PeriodicalIF":2.7,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145084684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
Unlocking PAH Ionization in Negative-Mode ESI Orbitrap MS Using Tetramethylammonium Hydroxide: A Petroleomic Strategy 使用四甲基氢氧化铵在负模式ESI轨道阱质谱中解锁多环芳烃电离:一种石油策略。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-17 DOI: 10.1021/jasms.5c00170
Deborah V. A. de Aguiar, , , Lidya C. da Silva*, , , Iris M. Júnior, , , Alexandre de O. Gomes, , and , Boniek Gontijo*, 
{"title":"Unlocking PAH Ionization in Negative-Mode ESI Orbitrap MS Using Tetramethylammonium Hydroxide: A Petroleomic Strategy","authors":"Deborah V. A. de Aguiar,&nbsp;, ,&nbsp;Lidya C. da Silva*,&nbsp;, ,&nbsp;Iris M. Júnior,&nbsp;, ,&nbsp;Alexandre de O. Gomes,&nbsp;, and ,&nbsp;Boniek Gontijo*,&nbsp;","doi":"10.1021/jasms.5c00170","DOIUrl":"10.1021/jasms.5c00170","url":null,"abstract":"<p >The selective ionization of cyclopentadiene-derived polycyclic aromatic hydrocarbons (PAHs) in complex matrices remains a persistent challenge in direct ionization mass spectrometry, particularly under atmospheric pressure ionization (API) conditions. In this study, tetramethylammonium hydroxide (TMAH) was evaluated as a solvent modifier to enhance the ionization efficiency of PAHs in negative-ion mode using high-resolution Orbitrap MS. A systematic assessment with equimolar mixtures of neutral and acidic model compounds was performed to elucidate the fundamental effects of TMAH on ion suppression, deprotonation mechanisms, and gas-phase ion chemistry. The incorporation of TMAH significantly improved the detection of weakly acidic and neutral PAHs by promoting efficient gas-phase deprotonation, thus overcoming conventional ESI limitations. To demonstrate the method’s analytical robustness, TMAH-assisted ESI was subsequently applied to crude oil samples, enabling the detection of hydrocarbon species otherwise inaccessible under standard conditions, with a particular focus on low-alkylated fluorene derivatives. These results establish a simple and effective strategy for expanding the analytical scope of ESI-MS toward nonpolar and weakly acidic hydrocarbons, offering a valuable tool for the advanced molecular characterization of complex organic mixtures.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 10","pages":"2142–2150"},"PeriodicalIF":2.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jasms.5c00170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 Molecular Fragment Database Generated through Simulated Sequential Single-Bond-Breaking 通过模拟顺序单键断裂生成的分子片段数据库。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-17 DOI: 10.1021/jasms.5c00201
Jesse Fraser,  and , Arun S. Moorthy*, 
{"title":"A Molecular Fragment Database Generated through Simulated Sequential Single-Bond-Breaking","authors":"Jesse Fraser,&nbsp; and ,&nbsp;Arun S. Moorthy*,&nbsp;","doi":"10.1021/jasms.5c00201","DOIUrl":"10.1021/jasms.5c00201","url":null,"abstract":"<p >We implemented a straightforward algorithm for generating a list of potential molecular fragments from a given molecule by simulating sequential fracturing of single bonds; we refer to this approach as the Simulated Sequential Single-Bond-Breaking (3S2B) algorithm. Applying the algorithm to a list of chemical structures, we generated a searchable database of molecular fragments. In this article, we describe the 3S2B algorithm and demonstrate three uses for the molecular fragment database: (i) to propose possible molecular structures for a given high (or low)-resolution mass value, (ii) to evaluate the quality of measured mass spectra for known compounds, and (iii) to propose possible identities for mass spectra of unknown compounds without a reference mass spectral database. An implementation of the 3S2B algorithm and command line interface for working with the molecular fragment database is available: https://github.com/EightBitAdder/3S2B-CLI.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 10","pages":"2310–2314"},"PeriodicalIF":2.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145074004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
MALDI-TOF MS Detection of Oxidized Major Phospholipids in Biological Samples Using Conventional Matrices and 1-Pyrenebutyric Hydrazide MALDI-TOF质谱法检测生物样品中氧化主要磷脂的常规基质和1-芘丁酰肼。
IF 2.7 2区 化学
Journal of the American Society for Mass Spectrometry Pub Date : 2025-09-16 DOI: 10.1021/jasms.5c00196
Patricia Prabutzki, , , Jürgen Schiller, , and , Kathrin M. Engel*, 
{"title":"MALDI-TOF MS Detection of Oxidized Major Phospholipids in Biological Samples Using Conventional Matrices and 1-Pyrenebutyric Hydrazide","authors":"Patricia Prabutzki,&nbsp;, ,&nbsp;Jürgen Schiller,&nbsp;, and ,&nbsp;Kathrin M. Engel*,&nbsp;","doi":"10.1021/jasms.5c00196","DOIUrl":"10.1021/jasms.5c00196","url":null,"abstract":"<p >Oxidized lipids are involved in many widespread diseases associated with dysregulated lipid metabolism and/or low-level chronic inflammation. An increase in reactive oxygen species due to redox imbalance leads to the generation of various lipid peroxidation products, including lysolipids and truncated carbonyl compounds, particularly carboxylic acids and aldehydes. The latter can readily react with other biomolecules, such as DNA or proteins, and thereby impair their biological functions. Despite the growing interest in the role and function of oxidized lipids, their analysis remains challenging. This is due to several factors affecting their straightforward analysis, including their low abundance, their structural diversity, and their transient nature as well as method-specific factors such as the impact of matrix-assisted laser desorption/ionization (MALDI) matrices on the detectability of such oxidized lipids. Here, we evaluate the detectability of different oxidized major phospholipids, using different MALDI matrices including 2,5-dihydroxybenzoic acid, 4-(dimethylamino)cinnamic acid, and 9-aminoacridine with rat liver extracts serving as a proxy for complex biological specimen. We also show that 1-pyrenebutyric hydrazide is a suitable matrix compound for the MALDI mass spectrometric analysis of native and oxidized phosphatidylcholine and phosphatidylethanolamine lipids, as it can function both as a derivatization agent for truncated oxidized aldehyde lipids and as a regular (UV)-MALDI matrix.</p>","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 10","pages":"2197–2205"},"PeriodicalIF":2.7,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jasms.5c00196","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145068879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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
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