International Journal of Mass Spectrometry最新文献

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Effect of rod asymmetry on field distortions and transmission characteristics in linear quadrupole mass filters 棒不对称对线性四极质量滤波器场畸变和传输特性的影响
IF 1.7 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-08-07 DOI: 10.1016/j.ijms.2025.117495
Sukanya Jana , Santu Nath , Pintu Mandal , Nabanita Deb
{"title":"Effect of rod asymmetry on field distortions and transmission characteristics in linear quadrupole mass filters","authors":"Sukanya Jana ,&nbsp;Santu Nath ,&nbsp;Pintu Mandal ,&nbsp;Nabanita Deb","doi":"10.1016/j.ijms.2025.117495","DOIUrl":"10.1016/j.ijms.2025.117495","url":null,"abstract":"<div><div>This article reports the appearance of the octupole and hexadecapole components in the radial potential, which are otherwise absent in a linear quadrupole mass filter of symmetric round-rod configuration, if a small structural asymmetry is introduced in one electrode. Using the commercial ion simulation package SIMION, it is shown that the weightage of the octupole and hexadecapole potential increases with an increase in the asymmetry factor. A consistent correlation is observed between the octupole and dodecapole components, and between the hexadecapole and icosapole components with asymmetry added to different rod-to-field radius ratios. The transmission characteristics of the mass filter are studied for different asymmetry factors and rod-to-field radius ratios. The variation in the resolution parameter, as derived from the transmission contour, exhibits a strong correlation with the combined weightage of the multipole fields.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"517 ","pages":"Article 117495"},"PeriodicalIF":1.7,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144827876","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
Atmospheric pressure surface ionization mass spectrometry for oxidized SUS304 and nichrome: chromic acids (H2CrnO3n+1) as intermediate precursors for the formation of hexavalent chromium oxide negative ions HCrnO3n+1− and protonated oxide surface as solid acid 大气压表面电离质谱法测定氧化的SUS304和镍铬:铬酸(H2CrnO3n+1)作为中间前驱体,形成六价氧化铬负离子HCrnO3n+1−和质子化的氧化物表面作为固体酸
IF 1.7 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-08-06 DOI: 10.1016/j.ijms.2025.117506
Kenzo Hiraoka , Stephanie Rankin-Turner , Dilshadbek T. Usmanov , Satoshi Ninomiya
{"title":"Atmospheric pressure surface ionization mass spectrometry for oxidized SUS304 and nichrome: chromic acids (H2CrnO3n+1) as intermediate precursors for the formation of hexavalent chromium oxide negative ions HCrnO3n+1− and protonated oxide surface as solid acid","authors":"Kenzo Hiraoka ,&nbsp;Stephanie Rankin-Turner ,&nbsp;Dilshadbek T. Usmanov ,&nbsp;Satoshi Ninomiya","doi":"10.1016/j.ijms.2025.117506","DOIUrl":"10.1016/j.ijms.2025.117506","url":null,"abstract":"<div><div>Negative and positive ions generated from heated oxidized SUS304 and nichrome filaments were measured by atmospheric pressure surface ionization mass spectrometry. Both filaments produced hexavalent chromium-oxide negative ions of HCr<sub>n</sub>O<sub>3n+1</sub><sup>−</sup> (n = 1–4) and Cr<sub>n</sub>O<sub>3n</sub><sup>−•</sup> (n = 1–4) and positive ions of A<sub>2</sub>HCr<sub>n</sub>O<sub>3n+1</sub><sup>+</sup> (n = 1–3) (A: Na and/or K). While negative ions were detected at temperatures above ∼1000 °C, positive ions were detected at much lower temperature above ∼800 °C. The precursors of negative ions were assumed to be chromic acid formed by the reaction, Cr<sub>n</sub>O<sub>3n</sub> + H<sub>2</sub>O → H<sub>2</sub>Cr<sub>n</sub>O<sub>3n+1</sub> followed by electrolytic dissociation, H<sub>2</sub>Cr<sub>n</sub>O<sub>3n+1</sub> → H<sup>+</sup> + HCr<sub>n</sub>O<sub>3n+1</sub><sup>−</sup> taking place on the solid surface. The proton H<sup>+</sup> may be captured by the surface oxide instantly to form protonated metal oxide which acts a solid Brønsted acid for the protonation of gas-phase analytes. The formation of hexavalent chromium oxide ions from heated chromium alloys may be hazardous to health because they are carcinogenic at low concentrations due to their strong oxidizing properties.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"517 ","pages":"Article 117506"},"PeriodicalIF":1.7,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144827875","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
Scheduled data-independent acquisition mass spectrometry for global proteomics and proximity labeling 计划数据独立采集质谱法用于全球蛋白质组学和接近标记
IF 1.7 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-08-05 DOI: 10.1016/j.ijms.2025.117497
Jiawei Ni , Ashley M. Frankenfield , Ling Hao
{"title":"Scheduled data-independent acquisition mass spectrometry for global proteomics and proximity labeling","authors":"Jiawei Ni ,&nbsp;Ashley M. Frankenfield ,&nbsp;Ling Hao","doi":"10.1016/j.ijms.2025.117497","DOIUrl":"10.1016/j.ijms.2025.117497","url":null,"abstract":"<div><div>Mass spectrometry (MS)-based proteomics often faces challenges with redundant or uninformative tandem MS/MS spectra. Although data-independent acquisition (DIA) MS offers excellent reproducibility, the wide isolation windows used in DIA inevitably generate numerous MS/MS spectra that are not useful and compromise the specificity of peptide analysis. Here, we explored the possibility of scheduling DIA exclusively on useful peptides identified in a preceding data-dependent acquisition (DDA) survey run. We established and optimized a Scheduled-DIA method to reduce duty cycle and improve protein identification and quantification compared to the traditional static DIA method. We applied the Scheduled-DIA method to both global and proximity labeling proteomics. Lysosomal proximity labeling experiments particularly benefited from the Scheduled-DIA method, which increased sensitivity for identifying and quantifying key lysosomal membrane proteins and lysosomal interactors. To summarize, Scheduled-DIA is an alternative and useful strategy for acquiring high-quality DIA data for proteomics.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"517 ","pages":"Article 117497"},"PeriodicalIF":1.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144772618","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
Selecting the correct autosampler vial and insert to improve reproducibility and accuracy in mass spectrometry analyses 选择正确的自动进样器小瓶和插入物,以提高质谱分析的再现性和准确性
IF 1.7 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-08-05 DOI: 10.1016/j.ijms.2025.117499
Ashlee T. Falls, Erin S. Baker
{"title":"Selecting the correct autosampler vial and insert to improve reproducibility and accuracy in mass spectrometry analyses","authors":"Ashlee T. Falls,&nbsp;Erin S. Baker","doi":"10.1016/j.ijms.2025.117499","DOIUrl":"10.1016/j.ijms.2025.117499","url":null,"abstract":"<div><div>Acquiring accurate and reproducible data is crucial for analytical chemists, however, sample storage and manipulation play a large role in achieving high-quality results. Autosampler vials and small-volume inserts are used for sample preparation and storage prior to mass spectrometry analyses, however, the utility, design, and material of these vary greatly. Here, we assessed differences in data reproducibility, sample loss, and physical differences among vials and inserts made of glass and polypropylene for combinations (vial/insert): glass/glass (GG), glass/polypropylene (GP), polypropylene/glass (PG), and polypropylene/polypropylene (PP). Six per- and polyfluoroalkyl substances (PFAS) were evaluated in 40:60 methanol:water with 3 mM ammonium acetate for 32 days to determine peak area reproducibility over time since PFAS do not degrade, therefore changes would most likely be due to adhesion and evaporation. On Day 1, the measured average peaks areas for the 6 PFAS were not statistically significant between any combinations, however, PP was the least reproducible (relative standard deviation &gt; 10 %). All samples were then recapped and stored for one month at −20 °C and reanalyzed to compare the peak areas between Day 1 to Day 32. All combinations showed &gt;10 % differences in peak area for at least 4 PFAS and both evaporation and adhesion were observed. While the greatest effects due to adhesion occurred in the glass inserts, the glass vials showed the least volume loss to evaporation. Thus, when adhesion and evaporation are considered together, the GP combination is recommended for PFAS analyses as the glass vial reduces evaporation rates, and the polypropylene insert minimizes adhesion.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"517 ","pages":"Article 117499"},"PeriodicalIF":1.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780429","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
Arrhenius parameters of singly- and doubly-protonated bradykinin measured via dipolar DC kinetics on a quadrupole/time-of-flight platform 在四极杆/飞行时间平台上通过偶极直流动力学测量单质子化和双质子化缓激肽的Arrhenius参数
IF 1.7 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-08-05 DOI: 10.1016/j.ijms.2025.117498
Samantha A. Mehnert, Katherine J. Lee, Seth A. Horn, Scott A. McLuckey
{"title":"Arrhenius parameters of singly- and doubly-protonated bradykinin measured via dipolar DC kinetics on a quadrupole/time-of-flight platform","authors":"Samantha A. Mehnert,&nbsp;Katherine J. Lee,&nbsp;Seth A. Horn,&nbsp;Scott A. McLuckey","doi":"10.1016/j.ijms.2025.117498","DOIUrl":"10.1016/j.ijms.2025.117498","url":null,"abstract":"<div><div>Gas-phase fragmentation has long been used to obtain ion structure information, thereby significantly expanding the information that can be obtained via mass spectrometry. Experimental approaches for obtaining quantitative measures of the energies and entropies of unimolecular reactions of ions can be valuable for providing insights into mechanistic aspects of ion fragmentation. Such measurements can be particularly challenging for large polyatomic ions. Approaches that vary the temperatures of ions in a known way can be used to determine Arrhenius or Eyring parameters. However, such approaches require careful variation of the temperature of the vacuum system. Ion trap collisional activation provides another approach to varying ion temperatures provided the experimental conditions used can be connected with an effective ion temperature. Tolmachev et al. have described such a model using dipolar DC as a means for inducing controlled rf-heating. We have evaluated this model using the well-studied protonated leucine enkephalin as a thermometer ion and found that, with a few adjustments, the model is useful in establishing effective temperatures to associate with DDC kinetics measurements. In this work, we evaluate the adjusted model using another singly-protonated thermometer ion, protonated bradykinin, and extended the approach to doubly-protonated bradykinin. The latter ion allowed us to determine how to conduct ion survivor measurements using a channelplate detector under the scenario of a doubly-charged precursor giving rise to complementary pairs of singly charged products.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"517 ","pages":"Article 117498"},"PeriodicalIF":1.7,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780430","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
Mass spectrometry of laser reduced graphene oxide in vacuum 真空中激光还原氧化石墨烯的质谱分析
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-07-18 DOI: 10.1016/j.ijms.2025.117494
L. Torrisi , A. Torrisi , M. Cutroneo
{"title":"Mass spectrometry of laser reduced graphene oxide in vacuum","authors":"L. Torrisi ,&nbsp;A. Torrisi ,&nbsp;M. Cutroneo","doi":"10.1016/j.ijms.2025.117494","DOIUrl":"10.1016/j.ijms.2025.117494","url":null,"abstract":"<div><div>Graphene oxide (GO) foils were irradiated in high vacuum using an <em>ns</em> pulsed laser operating at 1064 nm and different fluences. Laser irradiation generates plasma and promotes the emission of carbon atoms and molecules, functional groups of oxygen, and absorbed gases, generating a surface GO reduction. The emitted particles have been monitored through a high-sensitivity mass quadrupole spectrometer operating between 1 amu and 300 amu.</div><div>The produced laser irradiation was investigated using low fluences, as well as the generated plasma.</div><div>The pristine and laser-irradiated GO were analyzed using different analysis techniques: Optical spectroscopy, time-of-flight measurements and mass spectrometry. The results obtained in previous experiments using other types of analyses were also cited.</div><div>Results demonstrated that under laser-irradiation graphene oxide loses different functional groups of oxygen becoming richer in sp<sup>2</sup> hybridized carbon content, enhancing its carbon content, and becoming more electrically conductive.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"516 ","pages":"Article 117494"},"PeriodicalIF":1.6,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144670271","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
Experimental studies on low-pressure air dielectric barrier discharge plasma for ionization source 低压空气介质阻挡放电等离子体电离源实验研究
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-07-08 DOI: 10.1016/j.ijms.2025.117493
Chenxin Ye , Xinyao Wang , Junliang Zhang , Boping Li , Jiancheng Yu
{"title":"Experimental studies on low-pressure air dielectric barrier discharge plasma for ionization source","authors":"Chenxin Ye ,&nbsp;Xinyao Wang ,&nbsp;Junliang Zhang ,&nbsp;Boping Li ,&nbsp;Jiancheng Yu","doi":"10.1016/j.ijms.2025.117493","DOIUrl":"10.1016/j.ijms.2025.117493","url":null,"abstract":"<div><div>This study experimentally investigates the properties of low-pressure dielectric barrier discharge (DBD) plasma. A ring-ring DBD configuration was employed. Spectroscopic and electrical measurements were conducted at varying gas pressures to characterize the plasma properties. The results revealed that the luminous region of the plasma expands and exhibits maximum luminescence near 600 Pa, with a subsequent contraction and intensity diminution at lower pressures. Analysis of emission spectra identified nitrogen's second positive system (SPS) and first negative system (FNS) as the primary contributors. The highest density of excited molecule <span><math><mrow><msub><mi>N</mi><mn>2</mn></msub><mrow><mo>(</mo><mrow><msup><mi>C</mi><mn>3</mn></msup><msub><mi>Π</mi><mi>u</mi></msub></mrow><mo>)</mo></mrow></mrow></math></span> and excited ion <span><math><mrow><msubsup><mi>N</mi><mn>2</mn><mo>+</mo></msubsup><mrow><mo>(</mo><mrow><msup><mi>B</mi><mn>2</mn></msup><msubsup><mi>Σ</mi><mi>u</mi><mo>+</mo></msubsup></mrow><mo>)</mo></mrow></mrow></math></span> are at 660 Pa and 100 Pa, respectively. Mass spectrometry measurements indicate that the excited state <span><math><mrow><msub><mi>N</mi><mn>2</mn></msub><mrow><mo>(</mo><mrow><msup><mi>C</mi><mn>3</mn></msup><msub><mi>Π</mi><mi>u</mi></msub></mrow><mo>)</mo></mrow></mrow></math></span> has the ability to undergo Penning ionization. This study provides the variation of excited molecules and ions with pressure in low-pressure dielectric barrier discharge, which can be used for the optimization of ionization source and the analysis of mass spectrometry data.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"516 ","pages":"Article 117493"},"PeriodicalIF":1.6,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144611550","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
An adaptive EEMD-machine learning algorithm for multi-matrix drug concentration prediction using miniature mass spectrometry 微型质谱法多基质药物浓度预测的自适应eemd -机器学习算法
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-06-28 DOI: 10.1016/j.ijms.2025.117485
Binrui Xie , Yanbing Li , Nan Zhang , Chuangui Zhou , Jiexun Bu , Lun Wu , Jun Zhu , Wenzhuo Wang , Lei Liu , Ming Li
{"title":"An adaptive EEMD-machine learning algorithm for multi-matrix drug concentration prediction using miniature mass spectrometry","authors":"Binrui Xie ,&nbsp;Yanbing Li ,&nbsp;Nan Zhang ,&nbsp;Chuangui Zhou ,&nbsp;Jiexun Bu ,&nbsp;Lun Wu ,&nbsp;Jun Zhu ,&nbsp;Wenzhuo Wang ,&nbsp;Lei Liu ,&nbsp;Ming Li","doi":"10.1016/j.ijms.2025.117485","DOIUrl":"10.1016/j.ijms.2025.117485","url":null,"abstract":"<div><div>In this study, an innovative approach combining Machine Learning (ML) with Ensemble Empirical Mode Decomposition (EEMD) was proposed to predict lamotrigine concentrations in actual samples, improving detection performance in complex matrices. EEMD decomposed the mass spectrometry data to extract Intrinsic Mode Functions (IMFs), enabling separation of noise from key signal features. Ridge Regression (RR) addressed multicollinearity among high-dimensional IMF features and enhanced model generalization via L2 regularization. ML was further applied to optimize the key EEMD parameter (ensemble number K),thereby improving both decomposition quality and prediction accuracy. Experimental validation showed that the method achieved over 90 % prediction accuracy in three types of blind samples (PBS, rabbit blood, and human matrix), with improved Relative Standard Deviation (RSD). These results confirm the method’s precision and robustness in diverse biological matrices. Compared to traditional techniques, the proposed approach delivers marked improvements in both accuracy and stability, can supporting more reliable drug concentration monitoring for clinical applications.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"516 ","pages":"Article 117485"},"PeriodicalIF":1.6,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144523240","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
All-ions laser induced dissociation (AI-LID) in the C-trap of a Q Exactive: Data independent identification and quantification directly from ultra-high resolution differential mass spectra Q萃取物c阱中全离子激光诱导离解(AI-LID):直接从超高分辨率微分质谱数据独立鉴定和定量
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-06-18 DOI: 10.1016/j.ijms.2025.117484
Luke MacAleese , Xavier Dagany , Lény Garcia , Jérôme Lemoine , Philippe Dugourd , Marion Girod
{"title":"All-ions laser induced dissociation (AI-LID) in the C-trap of a Q Exactive: Data independent identification and quantification directly from ultra-high resolution differential mass spectra","authors":"Luke MacAleese ,&nbsp;Xavier Dagany ,&nbsp;Lény Garcia ,&nbsp;Jérôme Lemoine ,&nbsp;Philippe Dugourd ,&nbsp;Marion Girod","doi":"10.1016/j.ijms.2025.117484","DOIUrl":"10.1016/j.ijms.2025.117484","url":null,"abstract":"<div><div>An analytical method is demonstrated which allows to follow a data independent, all ion fragmentation (AIF) acquisition procedure, but to fall back on a standard and generic data-dependent acquisition (DDA) analysis procedure for the data treatment: searching databases with individual precursor ions and fragments lists. This method is implemented with photo-activation (LID) in the visible range which allows extreme specificity and sensitivity, and is demonstrated on Cysteine-containing tryptic peptides grafted with a chromophore. This proof of concept relies on the efficient implementation of LID directly in the C-trap of a ThermoScientific QExactive mass spectrometer during ion accumulation, before full MS detection. Laser irradiation turned alternatively ON and OFF after each full MS allows to build differential mass spectra in which non-dissociating ions are cancelled out while fragmenting precursors and fragments show up with opposite signs, which enables to build precursor/fragments lists for database search. Protein identification was demonstrated with remarkably low false discovery rates. Relative quantification was also demonstrated by integration of precursor and fragment ion elution peaks after differential analysis and limits of quantifications were demonstrated down to 11 ng of proteins injected. This mixed approach takes the best of both worlds – the deep proteome coverage of DIA, with the exhaustive fragmentation of all precursor ions, and the reliability and ease of use of classical DDA database search, relieving the need for the initial constitution of a spectral library.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"515 ","pages":"Article 117484"},"PeriodicalIF":1.6,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335901","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
Structure selective fragment ions of epoxidized sphingolipids 环氧鞘脂结构选择性片段离子
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-06-16 DOI: 10.1016/j.ijms.2025.117483
Jing Yu , Sven Heiles
{"title":"Structure selective fragment ions of epoxidized sphingolipids","authors":"Jing Yu ,&nbsp;Sven Heiles","doi":"10.1016/j.ijms.2025.117483","DOIUrl":"10.1016/j.ijms.2025.117483","url":null,"abstract":"<div><div>Sphingolipids are essential building blocks of most organisms. The structure of sphingolipids is tightly regulated and dysregulation during diseases can result in altered sphingolipid structures. In this manuscript, we explore the potential of sphingolipid epoxidation for the assignment and discrimination of sphingolipid structures. Employing shotgun tandem mass spectrometry, liquid chromatography tandem mass spectrometry, authentic sphingolipid standards, and density function theory, we demonstrate that epoxidation of shingoid bases (SPBs), ceramides, and sphingomyelins facilitates C=C bond (DB) position assignment. This includes DBs in the N-linked fatty acyl moiety and the sphingoid base. For SPBs with DBs at position 4, a major component for almost all sphingolipids, we furthermore demonstrate that the fragmentation pathway differs for this DB position compared to other DB-diagnostic fragment ions. We show that epoxidation of this DB position facilities intramolecular rearrangement and formation of distinct diagnostic fragment ions. To demonstrate the analytical capabilities and show that the 4 SPB DBs enable confident differentiation of ceramides and dihydroceramides, results for brain ceramide extract are presented. The identified fragmentation pathway for 4 SPB DB ions in combination with N-acyl assignment and DB position assignment allows to annotate 25 ceramide/dihydroceramide compounds in the brain ceramide extract out of which 23 are DB position isomers.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"515 ","pages":"Article 117483"},"PeriodicalIF":1.6,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330782","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
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