Journal of the American Society for Mass Spectrometry最新文献_第7页

Library Enabling Annotation of Botanical Natural Products (LEAFBot): An Open-Access Library of Mass Spectrometry Fragmentation Spectra for Plant Metabolites 植物天然产物库（LEAFBot）：一个开放获取的植物代谢产物质谱碎片化谱库

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-18 DOI: 10.1021/jasms.5c0003810.1021/jasms.5c00038

Victoria M. Anderson, Madhusha M. Ranaweera, Alan K. Jarmusch, Ashley E. Shay, Daniel A. Todd, Nadja B. Cech and Joshua J. Kellogg*,

{"title":"Library Enabling Annotation of Botanical Natural Products (LEAFBot): An Open-Access Library of Mass Spectrometry Fragmentation Spectra for Plant Metabolites","authors":"Victoria M. Anderson, Madhusha M. Ranaweera, Alan K. Jarmusch, Ashley E. Shay, Daniel A. Todd, Nadja B. Cech and Joshua J. Kellogg*, ","doi":"10.1021/jasms.5c0003810.1021/jasms.5c00038","DOIUrl":"https://doi.org/10.1021/jasms.5c00038https://doi.org/10.1021/jasms.5c00038","url":null,"abstract":"Many existing mass spectral libraries focus on human or microbially derived molecules. Few plant-specific MS2 databases exist, making annotation of botanical samples difficult. To fill this gap in mass spectrometry data availability, the Library Enabling Annotation of Botanical Natural Products (LEAFBot) was constructed. Using a flow injection mass spectrometry method that allowed for rapid throughput data collection, the MS2 spectra of >300 pure botanical secondary metabolites were experimentally measured and complied into a single library housed in the Global Natural Products Social Molecular Networking (GNPS) spectral database. Of these compounds, over 20% were not present in the existing GNPS database, and 11% were not present in any of three main mass spectral databases (GNPS, Metlin, and MassBank). Additionally, LEAFBot contains a wider range of adducts compared to other plant-based mass spectral libraries, enabling more effective annotation of unknown features. The LEAFBot database represents a new resource to the mass spectrometry and metabolomics community seeking to characterize plant-based samples. The possibility of searching against a taxonomically specific library decreases the likelihood of false positives in database searches, and the ease of adding new spectra, following procedures outlined herein, will enable community-lead expansion of the database.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"926–929 926–929"},"PeriodicalIF":3.1,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911337","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

Fourier Transform Data Analysis for Mass Spectra of Small Polymers and Pyrolysates with Accurate-Mass Data and Mass Defect Preprocessing 基于精确质量数据和质量缺陷预处理的小聚合物和热解产物质谱傅里叶变换数据分析

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-18 DOI: 10.1021/jasms.5c0003010.1021/jasms.5c00030

Robert B. Cody*,

引用次数: 0

Native Top-Down Mass Spectrometry Characterization of Model Integral Membrane Protein Bacteriorhodopsin 模型积分膜蛋白细菌视紫红质的天然自顶向下质谱表征

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-15 DOI: 10.1021/jasms.4c0043910.1021/jasms.4c00439

Jessie Le, and , Joseph A. Loo*,

{"title":"Native Top-Down Mass Spectrometry Characterization of Model Integral Membrane Protein Bacteriorhodopsin","authors":"Jessie Le,  and , Joseph A. Loo*, ","doi":"10.1021/jasms.4c0043910.1021/jasms.4c00439","DOIUrl":"https://doi.org/10.1021/jasms.4c00439https://doi.org/10.1021/jasms.4c00439","url":null,"abstract":"Bacteriorhodopsin (bR) from Halobacterium salinarum has been a model system for structural biology and is a structural template for the characterization of membrane G-protein couple receptors (GPCRs) in particular. In this study, wild-type bacteriorhodopsin and two single-residue mutants were characterized by native top-down mass spectrometry (nTD-MS) with Orbitrap-based high-energy collision dissociation (HCD) and electron capture dissociation (ECD). After in-source dissociation ejected the membrane protein from detergent micelles, high-resolution native MS measurement allowed for identification of multiple proteoforms as well as lipid-bound forms. Further top-down MS measurements by HCD produced a large number of product ions for in-depth sequencing and unambiguous localization of post-translational modifications. For the first time, native TD-MS with ECD was used to characterize an integral membrane protein. ECD yielded fragments originating from all helices and loop regions, even accessing a sequence stretch that HCD could not. Combining HCD and ECD fragmentation patterns significantly enhanced the sequence coverage of bR. We propose bR to be a model analyte for testing nTD-MS performance for membrane proteins.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"961–968 961–968"},"PeriodicalIF":3.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911197","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

Critical Role of Voltage Application Points in “Analog” and “Digital” Electrospray Ionization Mass Spectrometry 电压应用点在“模拟”和“数字”电喷雾电离质谱分析中的关键作用

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-15 DOI: 10.1021/jasms.5c0008210.1021/jasms.5c00082

Min-Min Hung, Decibel P. Elpa, Ochir Ochirov and Pawel L. Urban*,

{"title":"Critical Role of Voltage Application Points in “Analog” and “Digital” Electrospray Ionization Mass Spectrometry","authors":"Min-Min Hung, Decibel P. Elpa, Ochir Ochirov and Pawel L. Urban*, ","doi":"10.1021/jasms.5c0008210.1021/jasms.5c00082","DOIUrl":"https://doi.org/10.1021/jasms.5c00082https://doi.org/10.1021/jasms.5c00082","url":null,"abstract":"In electrospray ionization (ESI) mass spectrometry (MS), an electric DC potential is often applied to a metal capillary used to infuse a liquid sample. However, in some cases, especially when employing nanoelectrospray ionization (nanoESI), it is convenient to use a nonconducting capillary for sample delivery and spraying. In these cases, the potentials can be applied, for example, using a metal union placed in the proximity of the capillary outlet or to an electrode located in the sample reservoir near the capillary inlet. The optimum potential values, which warrant high MS signals, are different in these two operational conditions. A higher potential needs to be applied when the electrode is placed further away from the capillary outlet. Moreover, sample conductivity has a strong influence on the optimum potential values. Lower potentials must be used with highly conductive electrolytes. Thus, DC voltage scans are required to determine the optimum potentials. Applying electric potential to the electrode located in the sample reservoir, rather than metal union, significantly decreases the appearance of oxidized analyte peaks. We also show that a single-polarity square AC waveform can be applied to the union or sample reservoir electrode, and if its frequency is sufficiently high, it has a similar effect as decreasing DC voltage, allowing for digital control of electrospray with square waves (by varying duty cycle). Interestingly, the liquid meniscus oscillation frequency is independent of the AC signal frequency if the frequency is sufficiently high. Applying the AC signal in certain conditions stabilizes the electrospray plume. These observations reveal the resemblance of the ESI sample line to an RC circuit.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"1191–1199 1191–1199"},"PeriodicalIF":3.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jasms.5c00082","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911198","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

Simultaneous Quantitative Detection of Cysteine and Homocysteine Labeled by 1-Pyrenecarboxaldehyde Using MALDI-TOF MS MALDI-TOF质谱同时定量检测1-芘甲酸标记的半胱氨酸和同型半胱氨酸

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-15 DOI: 10.1021/jasms.4c0051210.1021/jasms.4c00512

Liming Guo, Hao Wang*, Liang Song, Chunsheng Xiao, Jiarui Li and Xinhua Guo*,

{"title":"Simultaneous Quantitative Detection of Cysteine and Homocysteine Labeled by 1-Pyrenecarboxaldehyde Using MALDI-TOF MS","authors":"Liming Guo, Hao Wang*, Liang Song, Chunsheng Xiao, Jiarui Li and Xinhua Guo*, ","doi":"10.1021/jasms.4c0051210.1021/jasms.4c00512","DOIUrl":"https://doi.org/10.1021/jasms.4c00512https://doi.org/10.1021/jasms.4c00512","url":null,"abstract":"Cysteine (Cys) and homocysteine (Hcy) are two important reducing agents in living organisms and play crucial roles in many physiological processes. The quantitative analysis of Cys and Hcy holds significance in exploring the functions of biothiols in biological. In this work, 1-pyrenecarboxaldehyde (1-py) with high derivatization efficiency and ionization efficiency was used for quantitative analysis of Cys and Hcy by matrix-assisted laser desorption and ionization time-of-flight mass spectrometry (MALDI-TOF MS). After 1-py derivatization, the detection limit of Cys and Hcy can reach as low as 250 amol/L. Without internal standards, the simultaneous quantitative detection of Cys and Hcy was achieved by analyzing the proportion of peak intensities of derivative products to total compounds. The linear quantitative ranges for Cys and Hcy were over the concentrations from 5 to 2500 μM. Moreover, the specific hydrogen loss of the derivatized products was observed in MALDI-TOF detection, and the potential fragment pathway and nitrogen protonation mechanism were demonstrated through density functional theory (DFT) calculations. Finally, this method was successfully applied to the quantification of Cys and Hcy in HepG2 cell lysate, offering a rapid and highly sensitive approach for the quantitative analysis of Cys and Hcy using MALDI-TOF MS.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"1077–1083 1077–1083"},"PeriodicalIF":3.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911200","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

Efficient, Zero Scrambling Fragmentation of Deuterium Labeled Peptides on the ZenoToF 7600 Electron Activated Dissociation Platform 在ZenoToF 7600电子激活解离平台上高效、零打乱破碎氘标记肽

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-15 DOI: 10.1021/jasms.5c0004110.1021/jasms.5c00041

Joseph Anacleto, Ebadullah Kabir, Madeline Blanco, Yves Leblanc, Cristina Lento and Derek J. Wilson*,

{"title":"Efficient, Zero Scrambling Fragmentation of Deuterium Labeled Peptides on the ZenoToF 7600 Electron Activated Dissociation Platform","authors":"Joseph Anacleto, Ebadullah Kabir, Madeline Blanco, Yves Leblanc, Cristina Lento and Derek J. Wilson*, ","doi":"10.1021/jasms.5c0004110.1021/jasms.5c00041","DOIUrl":"https://doi.org/10.1021/jasms.5c00041https://doi.org/10.1021/jasms.5c00041","url":null,"abstract":"Hydrogen–deuterium exchange (HDX) mass spectrometry (MS) has become an increasingly important tool in protein research, with large-scale applications in biopharmaceutical development and manufacturing. One of the limitations of classical bottom-up HDX is that it usually provides a “peptide-averaged” picture of structure and dynamics, rather than site-specific (i.e., individual amino acid-level) information. A major challenge for site-specific HDX-MS analyses has been that classical fragmentation techniques such as CAD invariably cause random redistribution of the deuterium labels across the peptide backbone, known as deuterium scrambling. Several groups have demonstrated that this problem can be overcome using nonergodic fragmentation and “cool” ion flight conditions. A major hurdle to widespread adoption of this approach, however, is that the exceedingly low fragmentation efficiency of electron capture dissociation (ECD) combined with the lower transmission efficiency of “cool” ion flight conditions impose a very strong attenuation on sensitivity, to the point where this method becomes impractical for many “real-world” applications. Here, we introduce a workflow and instrument conditions on the Sciex 7600 ZenoToF electron activated dissociation (EAD) platform that allow for zero scrambling ECD fragmentation with limited (and in some cases no) sensitivity loss. We expect that this workflow will be ideal for broadly applicable, site-specific HDX-MS analyses using a middle-down workflow.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"1175–1181 1175–1181"},"PeriodicalIF":3.1,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911199","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

Faces of Mass Spectrometry/Richard Y.-C. Huang. 质谱分析的面孔/Richard y.c。黄。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-10 DOI: 10.1021/jasms.5c00097

Anne Brenner, J D Brookbank

引用次数: 0

Multispectrum ModiFinder Site Localization Performance 多频谱ModiFinder站点定位性能

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-09 DOI: 10.1021/jasms.4c0046410.1021/jasms.4c00464

Mohammad Reza Zare Shahneh, James Pyke, Emma E Rennie and Mingxun Wang*,

{"title":"Multispectrum ModiFinder Site Localization Performance","authors":"Mohammad Reza Zare Shahneh, James Pyke, Emma E Rennie and Mingxun Wang*, ","doi":"10.1021/jasms.4c0046410.1021/jasms.4c00464","DOIUrl":"https://doi.org/10.1021/jasms.4c00464https://doi.org/10.1021/jasms.4c00464","url":null,"abstract":"Tandem mass spectrometry (MS/MS) is a powerful technique for structural identification of small molecules, yet a significant portion of MS/MS spectra from untargeted experiments remain unidentifiable through spectrum library matching. ModiFinder, a computational tool, tackles this issue by predicting the site of chemical modifications on known analogs of the unidentified compounds using MS/MS data. However, ModiFinder’s performance is limited by insufficient peak data and fragmentation annotation ambiguities. In this study, we investigate how incorporating MS/MS spectra from multiple collision energies and mass spectrometry adducts can enhance ModiFinder’s localization accuracy. Using a data set from Agilent Technologies comprising 2150 data-rich compounds (five times larger than previously available data sets), we evaluated the impact of complementary spectral information. Our results show that combining spectra from different adducts and collision energies expands ModiFinder’s localization abilities to more compounds and improves the overall performance.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"999–1007 999–1007"},"PeriodicalIF":3.1,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143910972","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

Mass Spectrometry Imaging of Lipid and Metabolite Distributions in Cysts of Besnoitia besnoiti-Infected Bovine Skin 牛皮黑斑病感染的牛皮包囊中脂质和代谢物分布的质谱成像

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-08 DOI: 10.1021/jasms.4c0046610.1021/jasms.4c00466

Katja R. Wiedemann, Stefanie Gerbig, Parviz Ghezellou, Alejandra Pilgram, Carlos Hermosilla, Anja Taubert, Liliana M. R. Silva* and Bernhard Spengler*,

{"title":"Mass Spectrometry Imaging of Lipid and Metabolite Distributions in Cysts of Besnoitia besnoiti-Infected Bovine Skin","authors":"Katja R. Wiedemann, Stefanie Gerbig, Parviz Ghezellou, Alejandra Pilgram, Carlos Hermosilla, Anja Taubert, Liliana M. R. Silva* and Bernhard Spengler*, ","doi":"10.1021/jasms.4c0046610.1021/jasms.4c00466","DOIUrl":"https://doi.org/10.1021/jasms.4c00466https://doi.org/10.1021/jasms.4c00466","url":null,"abstract":"Bovine besnoitiosis is a disease caused by the obligate intracellular parasite Besnoitia besnoiti. During its chronic stage, the parasite forms large, thick-walled cysts of up to 600 μm in diameter in the skin and other tissues. To assess an overview of parasite-induced metabolic changes during chronic infection, B. besnoiti-infected skin samples were analyzed by high-resolution atmospheric-pressure scanning microprobe matrix-assisted laser desorption/ionization mass spectrometry imaging (AP-SMALDI MSI). Overall, infection-driven, significant changes of 467 lipids and metabolites were found in comparison to noninfected control samples. Most of them belong to the group of phosphatidic acids (PAs), phosphatidylserines (PSs), phosphatidylcholines (PCs)/phosphatidylethanolamines (PEs), triacylglycerides (TGs), phosphatidylinositols (PIs) and phosphatidylglycerols (PGs). When these quantitative data were combined with analyses on the lateral distribution of respective infection markers, MS images of significantly changed ion signals with specific lateral distributions were generated, matching with typical biological structures as observed in Hematoxylin and eosin (H&E)-stained tissue sections. Ultrahigh-resolution MALDI MSI with a pixel size of 2 μm and 3-dimensional reconstruction gave further insights into cyst construction.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"1017–1026 1017–1026"},"PeriodicalIF":3.1,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/jasms.4c00466","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911049","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

Analysis of Fragmentation Pathways of New-Generation Synthetic Cannabinoids (INACA, IATA, FUPPYCA, and OXIZID Type Compounds) Based on Electrospray Ionization High-Resolution Mass Spectrometry 新一代合成大麻素（INACA、IATA、FUPPYCA和OXIZID型化合物）的断裂途径分析

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-04-07 DOI: 10.1021/jasms.5c0000210.1021/jasms.5c00002

Karolina Sekuła*, Roman Stanaszek, Zuzanna Wysokińska and Dariusz Zuba,

{"title":"Analysis of Fragmentation Pathways of New-Generation Synthetic Cannabinoids (INACA, IATA, FUPPYCA, and OXIZID Type Compounds) Based on Electrospray Ionization High-Resolution Mass Spectrometry","authors":"Karolina Sekuła*, Roman Stanaszek, Zuzanna Wysokińska and Dariusz Zuba, ","doi":"10.1021/jasms.5c0000210.1021/jasms.5c00002","DOIUrl":"https://doi.org/10.1021/jasms.5c00002https://doi.org/10.1021/jasms.5c00002","url":null,"abstract":"A rapid introduction of new psychoactive substances onto the illicit drug market and the dynamic changes in their structures cause the identification of novel compounds to be difficult and time-consuming. This is related to the possible lack of mass spectra of new substances in spectral libraries or the unavailability of certified reference materials. Therefore, this study analyzed the fragmentation patterns of 24 synthetic cannabinoids recently reported to the European Early Warning System. The tested compounds were divided into subgroups based on similarity of core structure and linker moiety, i.e., the synthetic cannabinoids with the acronym INACA (containing an indazole core and a carboxamide linker), the IATA compounds with an indole core and an acetamide linker, the FUPPYCA synthetic cannabinoids (containing a 4-fluorophenyl-pyrazole core and a carboxamide linker), and the OXIZID compounds which are characterized by a 2-oxindole core and a hydrazide linker. The analysis was carried out by quadrupole time-of-flight mass spectrometry with electrospray ionization (ESI-QTOFMS). High mass accuracy of the applied technique allowed us to determine the preferred fragmentation routes of novel synthetic cannabinoids. The main cleavage for the compounds with the acronyms INACA, IATA, and FUPPYCA occurred on the bond adjacent to the carbonyl group constituting part of the molecule linker. Instead, for the OXIZID type group, neither ions originating from the core of the molecule nor ions from the linker and tail were observed. Knowledge of the characteristic ions of compounds from a certain chemical group can be helpful in the elucidation of the structure of new substances that may appear in products seized on the drug market.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 5","pages":"1084–1092 1084–1092"},"PeriodicalIF":3.1,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143911439","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