Journal of the American Society for Mass Spectrometry最新文献_第8页

Positively Charged Water Microdroplets Ionize Surrounding Gas Molecules 带正电的水微滴电离周围的气体分子。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-08-14 DOI: 10.1021/jasms.5c00178

Yuanyi He, Yifan Meng and Richard N. Zare*,

引用次数: 0

Long-Term System Suitability Evaluation for Mass Accuracy in the Analysis of Small Molecules by High-Resolution Mass Spectrometry 高分辨率质谱法分析小分子质量精度的长期系统适用性评价。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-08-12 DOI: 10.1021/jasms.5c00128

Paul Löffler, Svante Rehnstam, Lutz Ahrens, Foon Yin Lai and Alberto Celma*,

{"title":"Long-Term System Suitability Evaluation for Mass Accuracy in the Analysis of Small Molecules by High-Resolution Mass Spectrometry","authors":"Paul Löffler, Svante Rehnstam, Lutz Ahrens, Foon Yin Lai and Alberto Celma*, ","doi":"10.1021/jasms.5c00128","DOIUrl":"10.1021/jasms.5c00128","url":null,"abstract":"High-resolution mass spectrometry (HRMS) is critical for the identification and characterization of (un)known organic chemicals. In this regard, ensuring high mass accuracy in HRMS instruments is essential for reliable results in nontarget and suspect screening. This study presents a practical approach for evaluating and maintaining mass accuracy over time using ultrahigh pressure liquid chromatography coupled with electrospray ionization Orbitrap HRMS. A set of 13 reference standards, encompassing a range of polarities and chemical families, was analyzed before and after sample analysis batches to assess the impact of various factors on the instrumental performance regarding mass accuracy. The aim is not to recalibrate the system but to provide a reliable snapshot of the mass accuracy over time. The study found that the positive ionization mode exhibited higher accuracy and precision compared with the negative mode. Factors affecting mass accuracy included calibration quality, the number of batch injections, and the time between calibrations, where the two latter factors were related to each other. Results suggest that performing system suitability tests for high-resolution accurate masses with two injections before and after sample analysis is adequate for ensuring acceptable mass spectrometric performance for robust and reliable HRMS data acquisition, but performing three injections is recommended. This protocol ensures that informed decisions can be made with regard to the mass accuracy, the calibration, and a potential recalibration before HRMS data acquisition is performed.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 9","pages":"2005–2012"},"PeriodicalIF":2.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jasms.5c00128","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144833684","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

Unusual Fragmentations of Silylated Polyfluoroalkyl Compounds Induced by Electron Ionization 电子电离诱导的硅基化多氟烷基化合物的异常碎片化。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-08-11 DOI: 10.1021/jasms.5c00185

Yufang Zheng*, Edward P. Erisman, Weihua Ji, Stephen E. Stein and William E. Wallace,

{"title":"Unusual Fragmentations of Silylated Polyfluoroalkyl Compounds Induced by Electron Ionization","authors":"Yufang Zheng*, Edward P. Erisman, Weihua Ji, Stephen E. Stein and William E. Wallace, ","doi":"10.1021/jasms.5c00185","DOIUrl":"10.1021/jasms.5c00185","url":null,"abstract":"Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent compounds that present analytical challenges due to their stability and low concentrations. In this study, electron ionization (EI) mass spectra of trimethylsilyl (TMS) derivatized fluorinated alcohols and carboxylic acids were examined to improve PFAS identification in the NIST Mass Spectral Reference Library. In contrast with the spectra of unsubstituted alcohol TMS compounds featuring losses of hydrocarbons, fluorinated alcohol TMS derivatives are characterized by the losses of fluorinated silyl groups. For example, a previously unreported [M–111]+ ion was consistently observed in compounds containing three methylene groups between the hydroxyl group and the first CF2 unit. Detailed quality assurance analysis using a suite of NIST software tools along with high-resolution TOF-MS confirmed the origin and elemental composition of these ions. MS2 experiments and full scan of TMS derivatives of fluorinated alcohols with varying numbers of methylene groups investigations suggest the formation of a five-membered ring intermediate as a key feature in this unique fragmentation pathway. These findings improve our understanding of PFAS fragmentation and support more accurate compound identification in analytical workflows.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 9","pages":"1970–1978"},"PeriodicalIF":2.7,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/jasms.5c00185","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144820316","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

Boosting Quantification of N-Glycans by an Enhanced Isobaric Multiplex Reagents for Carbonyl-Containing Compound (SUGAR) Tagging Strategy 在含羰基化合物（糖）标记策略中，增强等压多重试剂促进n -聚糖的定量。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-08-11 DOI: 10.1021/jasms.5c00153

Jingwei Zhang, Zicong Wang, Yuan Liu, Henrik Zetterberg and Lingjun Li*,

引用次数: 0

Dynamic Quadrupole Selection to Associate Precursor Masses with MS/MS Products in Data-Independent Acquisition 数据独立采集中MS/MS产品前体质量的动态四极选择。

IF 2.7 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-08-08 DOI: 10.1021/jasms.5c00110

Keaton L. Mertz, Lia R. Serrano, Pavel Sinitcyn* and Joshua J. Coon*,

{"title":"Dynamic Quadrupole Selection to Associate Precursor Masses with MS/MS Products in Data-Independent Acquisition","authors":"Keaton L. Mertz, Lia R. Serrano, Pavel Sinitcyn* and Joshua J. Coon*, ","doi":"10.1021/jasms.5c00110","DOIUrl":"10.1021/jasms.5c00110","url":null,"abstract":"Data-independent acquisition (DIA) mass spectrometry facilitates high-throughput, reproducible bottom-up proteomic analyses. Typically, DIA methods coselect multiple precursor ions within a wide selection window. These precursors are simultaneously fragmented, superimposing the product ion signals into a complex chimeric spectrum. A method for varying the quadrupole selection width over the ion accumulation period is described. This method couples the intensity of a product ion to the mass of its precursor ion. By overlapping consecutive selection windows, scan-to-scan product ion intensity profiles can be used to infer precursor mass. We assess the method’s sensitivity to quadrupole width, accumulation time, and mass-to-charge range using internal fluoranthene calibrant and FlexMix calibration solution with Q-Orbitrap configured mass analyzers. Additionally, we explore usability of the described technique on a tryptic-digest monoclonal antibody sample, including both direct infusion and liquid chromatography of the sample. With direct infusion, product ions from two precursors separated by 1 thomson (Th) are resolved with this method using 10 Th windows with 5 Th overlap. The product ions are associated within 0.3 Th of their respective precursor ion’s m/z. Therefore, product ion spectra have a precursor ion m/z resolving power of ∼33.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":"36 9","pages":"1869–1876"},"PeriodicalIF":2.7,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144803223","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

IF 2.7 2区化学