Journal of Mass Spectrometry最新文献_第9页

Innovative direct introduction-ion mobility–mass spectrometry (DI-IM-MS) approach for fast and robust isomer-specific quantification in a complex matrix: Application to 2′-fucosyllactose (2’-FL) in breast milk 创新的直接导入-离子迁移质谱（DI-IM-MS）方法，用于在复杂基质中快速、稳健地进行异构体特异性定量：应用于母乳中的 2′-flucosyllactose (2'-FL)

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-24 DOI: 10.1002/jms.5026

Estelle Rathahao-Paris, Sarah Abdoun, Alain Paris, Blanche Guillon, Eric Venot, François Fenaille, Karine Adel-Patient, Sandra Alves

{"title":"Innovative direct introduction-ion mobility–mass spectrometry (DI-IM-MS) approach for fast and robust isomer-specific quantification in a complex matrix: Application to 2′-fucosyllactose (2’-FL) in breast milk","authors":"Estelle Rathahao-Paris, Sarah Abdoun, Alain Paris, Blanche Guillon, Eric Venot, François Fenaille, Karine Adel-Patient, Sandra Alves","doi":"10.1002/jms.5026","DOIUrl":"https://doi.org/10.1002/jms.5026","url":null,"abstract":"Identification and specific quantification of isomers in a complex biological matrix by mass spectrometry alone is not an easy task due to their identical chemical formula and therefore their same mass-to-charge ratio (m/z). Here, the potential of direct introduction combined with ion mobility–mass spectrometry (DI-IM-MS) for rapid quantification of isomers as human milk oligosaccharides (HMOs) was investigated. Differences in HMO profiles between various analyzed breast milk samples were highlighted using the single ion mobility monitoring (SIM2) acquisition for high ion mobility resolution detection. Furthermore, the Se+ (secretor) or Se− (non-secretor) phenotype could be assigned to breast milk samples studied based on their HMO contents, especially on the response of 2′-fucosyllactose (2’-FL) and lacto-N-fucopentaose I (LNFP I). The possibility of quantifying a specific isomer in breast milk by DI-IM-MS was also investigated. The standard addition method allowed the determination of the 2’-FL despite the presence of other oligosaccharides, including 3-fucosyllactose (3-FL) isomer in breast milk. This proof-of-concept study demonstrated the high potential of such an approach for the rapid and convenient quantification of isomers in complex mixtures.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140639584","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

In vitro study on the competitive reactions between arsenite and selenite with glutathione 亚砷酸盐和亚硒酸盐与谷胱甘肽竞争反应的体外研究

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-24 DOI: 10.1002/jms.5020

Canan Höçük Özkan, Mehmet Atakay, Bekir Salih, Gülay Ertaş

{"title":"In vitro study on the competitive reactions between arsenite and selenite with glutathione","authors":"Canan Höçük Özkan, Mehmet Atakay, Bekir Salih, Gülay Ertaş","doi":"10.1002/jms.5020","DOIUrl":"https://doi.org/10.1002/jms.5020","url":null,"abstract":"Exposure to arsenic can cause various biological effects by increasing the production of reactive oxygen species (ROS). Selenium acts as a beneficial element by regulating ROS and limiting heavy metal uptake and translocation. There are studies on the interactive effects of As and Se in plants, but the antagonistic and synergistic effects of these elements based on their binding to glutathione (GSH) molecules have not been studied yet. In this study, we aimed to investigate the antagonistic or synergistic effects of As and Se on the binding mechanism of Se and As with GSH at pH 3.0, 5.0, or 6.5. The interaction of As and Se in Se(SG)2 + As(III) or As(SG)3 + Se(IV) binary systems and As(III) + Se(IV) + GSH ternary system were examined depending on their ratios via liquid chromatography diode array detector/electrospray mass spectrometry (LC-DAD/MS) and liquid chromatography–electrospray ionization–tandem mass spectrometry (LC-ESI-MS/MS). The results showed that the formation of As(GS)3 was not detected in the As(III) + Se(SG)2 binary system, indicating that As(III) did not affect the stability of Se(SG)2 complex antagonistically. However, in the Se(IV) + As(SG)3 binary system, the addition of Se(IV) to As(SG)3 affected the stability of As(SG)3 antagonistically. Se(IV) reacted with GSH, disrupting the As(SG)3 complex, and consequently, Se(SG)2 formation was measured using LC-MS/DAD. In the Se(IV) + GSH + As(III) ternary system, Se(SG)2 formation was detected upon mixing As(III), Se(IV), and GSH. The increase in the concentration of As(III) did not influence the stability of the Se(SG)2 complex. Additionally, Se(IV) has a higher affinity than As(III) to the GSH, regardless of the pH of the solution. In both binary and ternary systems, the formation of the by-product glutathione trisulfide (GSSSG) was detected using LC-ESI-MS/MS.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140641842","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}

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From molecules to visuals: Empowering drug discovery and development with mass spectrometry imaging 从分子到视觉：利用质谱成像技术促进药物发现和开发

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-24 DOI: 10.1002/jms.5029

Bingming Chen, Marissa Vavrek, Mark T. Cancilla

{"title":"From molecules to visuals: Empowering drug discovery and development with mass spectrometry imaging","authors":"Bingming Chen, Marissa Vavrek, Mark T. Cancilla","doi":"10.1002/jms.5029","DOIUrl":"https://doi.org/10.1002/jms.5029","url":null,"abstract":"Over the past three decades, mass spectrometry imaging (MSI) has emerged as a valuable tool for the spatial localization of drugs and metabolites directly from tissue surfaces without the need for labels. MSI offers molecular specificity, making it increasingly popular in the pharmaceutical industry compared to conventional imaging techniques like quantitative whole-body autoradiography (QWBA) and immunohistochemistry, which are unable to distinguish parent drugs from metabolites. Across the industry, there has been a consistent uptake in the utilization of MSI to investigate drug and metabolite distribution patterns, and the integration of MSI with omics technologies in preclinical investigations. To continue the further adoption of MSI in drug discovery and development, we believe there are two key areas that need to be addressed. First, there is a need for accurate quantification of analytes from MSI distribution studies. Second, there is a need for increased interactions with regulatory agencies for guidance on the utility and incorporation of MSI techniques in regulatory filings. Ongoing efforts are being made to address these areas, and it is hoped that MSI will gain broader utilization within the industry, thereby becoming a critical ingredient in driving drug discovery and development.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140639502","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

Investigation of liquid chromatography–mass spectrometry analysis of a peptide aldehyde SJA6017 with identifying its hemiacetal, gem-diol, and enol ether 液相色谱-质谱法分析肽醛 SJA6017 并确定其半缩醛、二元醇和烯醇醚的研究

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-24 DOI: 10.1002/jms.5022

Zhiyang Zack Zou, Ming-jie Han

{"title":"Investigation of liquid chromatography–mass spectrometry analysis of a peptide aldehyde SJA6017 with identifying its hemiacetal, gem-diol, and enol ether","authors":"Zhiyang Zack Zou, Ming-jie Han","doi":"10.1002/jms.5022","DOIUrl":"https://doi.org/10.1002/jms.5022","url":null,"abstract":"The quantitative analysis of SJA6017, a peptide aldehyde inhibitor of calpain (Calpain Inhibitor VI), has encountered challenges in preclinical drug studies. The complex reverse-phase HPLC chromatographic behavior exhibits two peaks, each containing multiple species. An liquid chromatography–mass spectrometry (LC–MS/MS) study proposed an explanation for this phenomenon, caused by the amide aldehyde structure of SJA6017. Four chemical species corresponding to the two HPLC peaks have been identified as SJA6017 and its methyl hemiacetal, methyl enol ether, and gem-diol. In many instances of preclinical studies, methanol is favored as a substitute for DMSO. The hemiacetal is formed when the amide-activated peptide aldehyde reacts with methanol, which can then be further dehydrated in the mass spectrometer ion source under high temperature to form the methyl enol ether. The hemiacetal and gem-diol can also be decomposed to SJA6017 in the ion source. Additionally, the amide-activated peptide aldehyde can easily hydrate to the gem-diol of SJA6017 during sample incubation or sample preparation. The hemiacetal and gem-diol of SJA6017 are stable enough to have different retention times in the liquid chromatography, which explains why SJA6017 appears as two peaks, each containing multiple species. An LC–MS/MS tandem quadrupole mass spectrometer quantitative analysis method is proposed, enabling the analysis of these types of samples. This work serves as both an illustrative example and a cautionary note for mass analysis, sample incubations, and sample preparations involving compounds of peptide aldehyde, including similar aldehyde-containing metabolites, especially when methanol is present. This study provides the information needed to understand peptide aldehyde behavior at various steps of preclinical in vitro studies in the presence of methanol. It has assisted in the development of the SJA6017 bioanalysis method and will also aid in the development of bioanalysis methods for similar peptide aldehydes.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140641910","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}

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A general, most basic rule for ion dissociation: Ionized molecules 离子解离的一般最基本规则：离子化分子

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-19 DOI: 10.1002/jms.5012

Adriano Reis, Marcos N. Eberlin

{"title":"A general, most basic rule for ion dissociation: Ionized molecules","authors":"Adriano Reis, Marcos N. Eberlin","doi":"10.1002/jms.5012","DOIUrl":"https://doi.org/10.1002/jms.5012","url":null,"abstract":"Herein we revisit a basic rule for the interpretation of ion chemistry of ionized molecules, first proposed by the pioneers of MS spectra interpretation, but somewhat overlooked over the years. This rule states that, when rationalizing or predicting the dissociation chemistry of an ionized molecule (M+.), a model analog to the “mobile proton model,” that is, a “mobile electron model” via “e--jumping” should be considered. Ground-state M+. is indeed the first species to be considered, but “e--jumping” may eventually lead to other more energetic electromers—ionized molecules that differ only in the location of the missing electron—and each one of these electromers may dissociate via distinctive routes. In such a scenario, the route involving not necessarily the ground-state M+., but the most labile electromer could become predominant or even exclusive. We argue that this “most labile electromer” rule, as well as an analogous “most labile protomer” rule that we have proposed for protonated molecules in an accompanying article, with the application of our conventional toolbox of a few cleavages and rearrangements, greatly simplifies the interpretation and prediction of ion chemistry.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140619700","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

Enhancing drug development and clinical studies with patient-centric sampling using microsampling techniques: Opportunities, challenges, and insights into liquid chromatography-mass spectrometry strategies 利用微取样技术以患者为中心取样，加强药物开发和临床研究：液相色谱-质谱分析策略的机遇、挑战与启示

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-16 DOI: 10.1002/jms.5023

Zhuo Chen, Christopher C. Goudarzi, Timothy W. Sikorski, Naidong Weng

{"title":"Enhancing drug development and clinical studies with patient-centric sampling using microsampling techniques: Opportunities, challenges, and insights into liquid chromatography-mass spectrometry strategies","authors":"Zhuo Chen, Christopher C. Goudarzi, Timothy W. Sikorski, Naidong Weng","doi":"10.1002/jms.5023","DOIUrl":"https://doi.org/10.1002/jms.5023","url":null,"abstract":"Microsampling has revolutionized pharmaceutical drug development and clinical research by reducing sample volume requirements, allowing sample collection at home or nontraditional sites, minimizing animal and patient burden, and enabling more flexible study designs. This perspective paper discusses the transformative impact of microsampling and patient-centric sampling (PCS) techniques, emphasizing their advantages in drug development and clinical trials. We highlight the integration of liquid chromatography-mass spectrometry (LC–MS) strategies for analyzing PCS samples, focusing on our research experience and a review of current literatures. The paper reviews commercially available PCS devices, their regulatory status, and their application in clinical trials, underscoring the benefits of PCS in expanding patient enrollment diversity and improving study designs. We also address the operational challenges of implementing PCS, including the need for bridging studies to ensure data comparability between traditional and microsampling methods, and the analytical challenges posed by PCS samples. The paper proposes future directions for PCS, including the development of global regulatory standards, technological advancements to enhance user experience, the increased concern of sustainability and patient data privacy, and the integration of PCS with other technologies for improved performance in drug development and clinical studies. By advancing microsampling and PCS techniques, we aim to foster patient-centric approaches in pharmaceutical sciences, ultimately enhancing patient care and treatment efficacy.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140556315","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

Imaging with mass spectrometry: Which ionization technique is best? 质谱成像：哪种电离技术最好？

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-16 DOI: 10.1002/jms.5016

Boone M. Prentice

引用次数: 0

Removal of isobaric interference using pseudo-multiple reaction monitoring and energy-resolved mass spectrometry for the isotope dilution quantification of a tryptic peptide 利用伪多重反应监测和能量分辨质谱法消除同位素稀释定量胰肽的等位干扰

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-12 DOI: 10.1002/jms.5025

Alicia Maroto, Dany Jeanne dit Fouque, Rémy Lartia, Antony Memboeuf

{"title":"Removal of isobaric interference using pseudo-multiple reaction monitoring and energy-resolved mass spectrometry for the isotope dilution quantification of a tryptic peptide","authors":"Alicia Maroto, Dany Jeanne dit Fouque, Rémy Lartia, Antony Memboeuf","doi":"10.1002/jms.5025","DOIUrl":"https://doi.org/10.1002/jms.5025","url":null,"abstract":"Energy-resolved mass spectrometry (ERMS) and an isotopically labelled internal standard were successfully combined to accurately quantify a tryptic peptide despite the presence of an isobaric interference. For this purpose, electrospray ionisation tandem mass spectrometry (ESI-MS/MS) experiments were conducted into an ion trap instrument using an unconventional 8 m/z broadband isolation window, which encompassed both the tryptic peptide and its internal standard. Interference removal was assessed by determining an excitation voltage that was high enough to maintain a constant value for the analyte/internal standard peaks intensity ratio, thus ensuring accurate quantification even in the presence of isobaric contamination. Pseudo-multiple reaction monitoring (MRM) was employed above this excitation voltage to quantify the trypic peptide. The internal standard calibration model showed no lack of fit and exhibited a linear dynamic range from 0.5 μM up to 2.5 μM. The detection limit was 0.08 μM. The accuracy of the method was evaluated by quantifying the tryptic peptide of three reference samples intentionally contaminated with the isobaric interference. All the reference samples were accurately quantified with ∼1% deviation despite the isobaric contamination. Furthermore, we have demonstrated that this methodology can also be applied to quantify the isobaric peptide by standard additions down to 0.2 μM. Finally, liquid chromatography ERMS (LC ERMS) experiments yielded similar results, suggesting the potential of the proposed methodology for analysing complex samples.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5025","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140546865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Perspective: The complex relationship between charge, mobility, and gas-phase protein structure 透视：电荷、迁移率和气相蛋白质结构之间的复杂关系

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-11 DOI: 10.1002/jms.5013

Ian K. Webb

引用次数: 0

Simultaneous quantitation of 15 bioactive components in Yupingfeng granules by LC–MS/MS 利用 LC-MS/MS 同时定量分析玉屏风颗粒中的 15 种生物活性成分

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-04-11 DOI: 10.1002/jms.5024

Le-yi Huang, Dao-feng Chen, Tong Wu, Yong-jian Gao

{"title":"Simultaneous quantitation of 15 bioactive components in Yupingfeng granules by LC–MS/MS","authors":"Le-yi Huang, Dao-feng Chen, Tong Wu, Yong-jian Gao","doi":"10.1002/jms.5024","DOIUrl":"https://doi.org/10.1002/jms.5024","url":null,"abstract":"Yupingfeng granules (YPFG) is commonly used in the treatment of immunological diseases, inflammations, and pulmonary diseases. Several studies have found that chromones, flavones, and saponins were the major bioactive compounds of YPFG. However, few studies have reported accurate quantification methods of these compounds. This study aimed to establish a simple and rapid method by using liquid chromatography–tandem mass spectrometry (LC–MS/MS) to determine 15 bioactive compounds in YPFG. The experimental parameters including extraction methods, extraction solvents, extraction time, solid–liquid ratio, and LC–MS/MS condition were optimized. The linearity, precision, repeatability, stability, and recovery of the established method were evaluated. The contents of 15 bioactive compounds in seven batches of YPFG samples were analyzed by the established method and the results were compared with the values determined by HPLC. The optimal extraction condition was to extract 0.1 g of YPFG by ultrasound with 50 mL 50% ethanol for 30 min. A Waters ACQUITY UPLCBEH C18 column using the 0.1% formic acid water solution and acetonitrile as mobile phase with a gradient elution was applied to the chromatographic separation. The linearity, precision, repeatability, stability, and recovery of the method were within acceptable ranges. Compared with HPLC analysis methods in Chinese Pharmacopoeia and literature, the established method was faster, simpler, more accurate, and more reliable. The method of simultaneous determination of 15 components in YPFG by LC–MS might provide a basis for the study of the bioactive compounds and the improvement of the quality standard of YPFG.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140546675","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