European Journal of Mass Spectrometry最新文献_第6页

Insight into in silico prediction and chemical degradation study of osimertinib mesylate by LC-HRMS and NMR: Investigation of a typical case of alkaline pH-mediated oxidative degradation product. 用LC-HRMS和NMR对甲磺酸奥希替尼的硅预测和化学降解研究的深入研究:碱性ph介导的氧化降解产物的典型案例研究。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 DOI: 10.1177/14690667231162345

Vivek Dhiman, Balasaheb B Chavan, Niharika Ramarapu, Gananadhamu Samanthula

{"title":"Insight into in silico prediction and chemical degradation study of osimertinib mesylate by LC-HRMS and NMR: Investigation of a typical case of alkaline pH-mediated oxidative degradation product.","authors":"Vivek Dhiman, Balasaheb B Chavan, Niharika Ramarapu, Gananadhamu Samanthula","doi":"10.1177/14690667231162345","DOIUrl":"https://doi.org/10.1177/14690667231162345","url":null,"abstract":"Osimertinib mesylate is a third-generation epidermal growth factor receptor tyrosine kinase inhibitor used to treat nonsmall-cell lung cancer. The objective was to understand in silico prediction and chemical-based stress testing of the osimertinib mesylate. A total of eight degradation products (DPs) were formed under chemical stress testing. An in silico tool viz., Zeneth predicted a higher percentage of DPs. The separation of all the DPs was achieved using reversed phase high-performance liquid chromatography, employing X-Bridge C18 column with ammonium acetate (pH adjusted to 7.50 with ammonia) and acetonitrile as mobile phase. The overall results showed it underwent significant degradation in acidic, alkaline, and oxidative conditions. In rest of the conditions, osimertinib mesylate was found to be stable or slight degradation was observed in photolytic condition. The structure of DPs was elucidated with a comparison of data generated from high-resolution mass spectrometry (HRMS) of osimertinib mesylate and its degradation products. To confirm the unambiguous regioisomers, one-dimensional (1D) and two-dimentional (2D) nuclear magnetic resonance studies were performed. Furthermore, the N-oxide position was assigned for the first time using the Meisenheimer rearrangement reaction in atmospheric pressure chemical ionization mode. Interestingly, an unusual reaction of DP2 formation was observed at alkaline conditions. In silico tools such as DEREK and Sarah predicted osimertinib mesylate and most of the DPs found to be structural alert for mutagenicity.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9238890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch. 定量小分子从液相色谱-质谱准确的质量数据集使用CycloBranch。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 DOI: 10.1177/14690667231164766

Jiří Novák, Kevin A Schug, Vladimír Havlíček

{"title":"Quantitation of small molecules from liquid chromatography-mass spectrometric accurate mass datasets using CycloBranch.","authors":"Jiří Novák, Kevin A Schug, Vladimír Havlíček","doi":"10.1177/14690667231164766","DOIUrl":"https://doi.org/10.1177/14690667231164766","url":null,"abstract":"Gaussian and exponentially modified Gaussian functions were incorporated into integrating algorithms used by an open-source, cross-platform tool called CycloBranch. The quantitation is demonstrated on bacterial pyoverdines separated by fine isotope features. Using our algorithm, we can separate the m/z values 694.25802 and 694.26731 (a 0.009 Da difference), where the former belongs to the most intense peak of pyoverdine D (PvdD), and the latter to the second most intense peak of pyoverdine E (PvdE) in the respective isotopic clusters of [M + Fe-H]2+ ions. The areas under chromatographic curves of standards were analyzed for the limit of detection (LOD), limit of quantitation (LOQ), and regression coefficient calculations. The quantitative module returned a LOD and LOQ of 1.4 and 4.3 ng/mL, respectively, for both PvdD and PvdE in human urine. If present and detected in mass spectra, the intensities of user-defined [M + H]+, [M + Na]+, [M + K]+, [M + Fe-H]2+, or other ion types, can be accumulated and used for quantitation. The quantitation result is returned by CycloBranch in seconds or minutes, contrary to an hours-long manual approach, prone to user-born errors originating from necessary copying among various software environments. Native Bruker, Waters, Thermo, txt, mgf, mzML, and mzXML data formats are supported in CycloBranch, which is freely available at https://ms.biomed.cas.cz/cyclobranch.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9294015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

The analytical solution for the optimum voltage on regularizing electrodes of the open dynamically harmonized cell. 开放式动态协调电池正则电极上最佳电压的解析解。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 Epub Date: 2023-03-15 DOI: 10.1177/14690667231164552

Anton Lioznov, Evgeny Nikolaev

引用次数: 0

Prof. Dr Michael Przybylski (* 25.3.1948; † 27.2.2023). Michael Przybylski教授(* 25.3.1948;†27.2.2023)。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 DOI: 10.1177/14690667231165876

Jürgen Grotemeyer

引用次数: 0

Exploratory data fusion of untargeted multimodal LC-HRMS with annotation by LCMS-TOF-ion mobility: White wine case study. 非靶向多模态LC-HRMS与lcms - tof离子迁移率注释的探索性数据融合:以白葡萄酒为例

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 DOI: 10.1177/14690667231164096

Mpho Mafata, Maria Stander, Keabetswe Masike, Astrid Buica

{"title":"Exploratory data fusion of untargeted multimodal LC-HRMS with annotation by LCMS-TOF-ion mobility: White wine case study.","authors":"Mpho Mafata, Maria Stander, Keabetswe Masike, Astrid Buica","doi":"10.1177/14690667231164096","DOIUrl":"https://doi.org/10.1177/14690667231164096","url":null,"abstract":"Applied sciences have increased focus on omics studies which merge data science with analytical tools. These studies often result in large amounts of data produced and the objective is to generate meaningful interpretations from them. This can sometimes mean combining and integrating different datasets through data fusion techniques. The most strategic course of action when dealing with products of unknown profile is to use exploratory approaches. For omics, this means using untargeted analytical methods and exploratory data analysis techniques. The current study aimed to perform data fusion on untargeted multimodal (negative and positive mode) liquid chromatography-high-resolution mass spectrometry data using multiple factor analysis. The data fusion results were interpreted using agglomerative hierarchical clustering on biplot projections. The study reduced the thousands of spectral signals processed to less than a hundred features (a primary parameter combination of retention time and mass-to-charge ratios, RT_m/z). The correlations between cluster members (samples and features from) were calculated and the top 10% highly correlated features were identified for each cluster. These features were then tentatively identified using secondary parameters (drift time, ion mobility constant and collision cross-section values) from the ion mobility spectra. These ion mobility (secondary) parameters can be used for future studies in wine chemical analysis and added to the growing list of annotated chemical signals in applied sciences.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10068406/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9601254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Rapid detection of serum free light chains by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry. 基质辅助激光解吸/电离飞行时间质谱法快速检测血清游离轻链。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-04-01 DOI: 10.1177/14690667231153616

Zelal Zuhal Kaya, Muhittin Serdar, Fehime Aksungar, Meltem Kilercik, Mustafa Serteser, Ahmet Tarik Baykal

{"title":"Rapid detection of serum free light chains by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.","authors":"Zelal Zuhal Kaya, Muhittin Serdar, Fehime Aksungar, Meltem Kilercik, Mustafa Serteser, Ahmet Tarik Baykal","doi":"10.1177/14690667231153616","DOIUrl":"https://doi.org/10.1177/14690667231153616","url":null,"abstract":"Introduction: Serum free light chain (FLC) measurements are increasingly prominent for patients with plasma cell disorders (PCDs) in screening, prognostic stratification, and monitoring therapy responses. Objectives: We aimed to develop a sensitive, reliable, and accurate method for diagnosing PCDs that can notably decrease the time and cost of current methods. Methods: Here, we present a novel approach for FLC measurement using immunoenrichment on micro-affinity chromatography in combination with matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry (MS) detection. In this study, serum free kappa (κ) and free lambda (λ) light chain (LC) levels in the serum of 105 patients were compared between the nephelometric serum FLC quantification and MALDI-TOF MS detection. Results: Cohen's kappa coefficient between the MALDI-TOF MS-based method and the FLC assay revealed an almost perfect agreement in the case of normal (negative) results (κ = 0.92; 95% confidence interval (CI): 0.837 to 0.968) and a good agreement in the case of increased (positive) results (κ = 0.76; 95% CI: 0.608 to 0.870). In Spearman's correlation analysis, the best correlation was found between serum free κ/λ ratios (r = 0.628, 0.496 to 0.732; p <0.0001). Our method showed sensitivity (92.5%) and specificity (76.3%) for discrimination between the κ/λ FLC ratio compared to the serum FLC assay. Conclusion: The proposed method can significantly contribute to diagnosing and monitoring PCDs as it can significantly be time-saving, cost-effective in FLC measurement.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9238069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Group 6 germylidyne complexes in the gas phase by LIFDI and APCI mass spectrometry. 用LIFDI和APCI质谱分析气相中第6组germylidyne配合物。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-02-01 DOI: 10.1177/14690667221137465

Leonard R Maurer, Marianne Engeser

{"title":"Group 6 germylidyne complexes in the gas phase by LIFDI and APCI mass spectrometry.","authors":"Leonard R Maurer, Marianne Engeser","doi":"10.1177/14690667221137465","DOIUrl":"https://doi.org/10.1177/14690667221137465","url":null,"abstract":"Although showing fascinating chemical properties and reactivity in solution, heavier tetrelylidyne complexes with M≡E triple bonds have not been studied in the gas phase before due to their high sensitivity towards air and moisture. We selected four group 6 germylidyne complexes, [Cp(PMe3)2M≡GeArMes] (M = Mo (1-Mo), W (1-W), ArMes = 2,6-dimesitylphenyl) and [Tp'(CO)2M≡GeArMes] (M = Mo (2-Mo), W (2-W), Tp' = κ3-N,N',N''-hydridotris(3,5-dimethylpyrazolyl) borate), for a mass-spectrometric study. Liquid Injection Field Desorption Ionization (LIFDI) proved to be a well-suited technique to ionize these sensitive compounds as the spectra show the molecular ions as radical cations and only minor traces of fragmentation or degradation products. In addition, Atmospheric Pressure Chemical Ionization (APCI) connected to a high-resolving tandem mass spectrometer allowed us to study the gas-phase fragmentation behaviour of these compounds. The fragmentation patterns not only comprise the expected losses of phosphane or carbonyl ligands, respectively, but also indicate C-H bond activation by the electron-deficient metal centre. An enhanced reactivity of the tungsten species is visible in a preferred methyl abstraction in the phosphane complex 1-W compared to 1-Mo. Although degradation in solution before ionization obviously can destroy the M≡Ge triple bond, the cleavage of the M≡Ge bond upon gas-phase activation is not observed for the Mo species and only as a minor pathway for the W compounds, highlighting the high bonding energy between metal and tetrel.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9346155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1

Liquid injection field desorption/ionization as a powerful tool to characterize volatile, labile, and reactive metal-organic complexes. 液体注入场解吸/电离是表征挥发性、不稳定性和活性金属有机配合物的有力工具。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-02-01 DOI: 10.1177/14690667221146687

Nils Boysen, Anjana Devi

{"title":"Liquid injection field desorption/ionization as a powerful tool to characterize volatile, labile, and reactive metal-organic complexes.","authors":"Nils Boysen, Anjana Devi","doi":"10.1177/14690667221146687","DOIUrl":"https://doi.org/10.1177/14690667221146687","url":null,"abstract":"Electron ionization mass spectrometry (EI-MS) is often used to characterize volatile and thermally stable organometallic complexes relevant for chemical vapor deposition (CVD) processes. However, this method has limitations for thermally unstable and labile organometallic complexes. In this context, EI-MS is not the preferred method of choice for characterizing such compounds. With three different representative organometallic complexes based on the transition metals yttrium, iridium, and silver, relevant as precursors for CVD of different materials, the significance of liquid injection field desorption/ionization mass spectrometry (LIFDI-MS) as an important precursor characterization tool is exemplified. The precursors are not only reactive toward ambient air, but also thermally labile especially in the case of iridium and silver complexes. As a promising alternative, LIFDI-MS is used to overcome the limitations of EI-MS. For the first time, these complexes were successfully analyzed using LIFDI-MS. The comparison between EI-MS and LIFDI-MS highlights that LIFDI-MS is superior for the mass spectrometric analysis of sensitive and labile complexes. In terms of precursor characterization, LIFDI-MS can be fully exploited to gain valuable insights into the decomposition mechanisms and identifying the nuclearity of organometallic precursors used for CVD applications.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9716391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 2

Synthesis, characterization, and liquid injection field desorption ionization mass spectrometry analysis of pincer ligated group 6 (Cr, Mo, W) carbonyl complexes. 螯合6族(Cr, Mo, W)羰基配合物的合成、表征及液相注入场解吸电离质谱分析。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-02-01 DOI: 10.1177/14690667221149498

Olivia L Duletski, Navamoney Arulsamy, Michael T Mock

引用次数: 1

Desorption of positive and negative ions from activated field emitters at atmospheric pressure. 在大气压下从活化场发射体中脱附正离子和负离子。

IF 1.3 4区化学

European Journal of Mass Spectrometry Pub Date : 2023-02-01 DOI: 10.1177/14690667221133388

Jürgen H Gross

{"title":"Desorption of positive and negative ions from activated field emitters at atmospheric pressure.","authors":"Jürgen H Gross","doi":"10.1177/14690667221133388","DOIUrl":"https://doi.org/10.1177/14690667221133388","url":null,"abstract":"Field desorption (FD) traditionally is an ionization technique in mass spectrometry (MS) that is performed in high vacuum. So far only two studies have explored FD at atmospheric pressure or even superatmospheric pressure, respectively. This work pursues ion desorption from 13-µm activated tungsten emitters at atmospheric pressure. The emitters are positioned in front of the atmospheric pressure interface of a Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometer and the entrance electrode of the interface is set to 3-5 kV with respect to the emitter. Under these conditions positive, and for the first time, negative ion desorption is achieved. In either polarity, atmospheric pressure field desorption (APFD) is robust and spectra are reproducible. Both singly charged positive and negative ions formed by these processes are characterized by accurate mass-based formula assignments and in part by tandem mass spectrometry. The compounds analyzed include the ionic liquids trihexyl(tetradecyl) phosphonium tris(pentafluoroethyl) trifluorophosphate) and 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, the acidic compounds perfluorononanoic acid and polyethylene glycol diacid, as well as two amino-terminated polypropylene glycols. Some surface mobility on the emitter is prerequisite for ion desorption to occur. While ionic liquids inherently provide this mobility, the desorption of ions from solid analytes requires the assistance of a liquid matrix, e.g. glycerol.","PeriodicalId":12007,"journal":{"name":"European Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":1.3,"publicationDate":"2023-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9903004/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9402359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 3