Journal of Mass Spectrometry最新文献_第6页

Codetermination of antimicrobial agents in rabbit tear fluid using LC–MS/MS assay: Insights into ocular pharmacokinetic study 利用 LC-MS/MS 法测定兔泪液中的抗菌剂：对眼部药代动力学研究的启示

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-05-10 DOI: 10.1002/jms.5031

Amol Chhatrapati Bisen, Anjali Mishra, Sristi Agrawal, Sachin Nashik Sanap, Arpon Biswas, Sarvesh Kumar Verma, Rabi Sankar Bhatta

{"title":"Codetermination of antimicrobial agents in rabbit tear fluid using LC–MS/MS assay: Insights into ocular pharmacokinetic study","authors":"Amol Chhatrapati Bisen, Anjali Mishra, Sristi Agrawal, Sachin Nashik Sanap, Arpon Biswas, Sarvesh Kumar Verma, Rabi Sankar Bhatta","doi":"10.1002/jms.5031","DOIUrl":"10.1002/jms.5031","url":null,"abstract":"Managing ocular microbial infections typically requires pharmacotherapy using antibiotic eye drops, such as moxifloxacin hydrochloride (MFX), combined with an antifungal agent like amphotericin B (AB). We carried out and validated an LC–MS/MS assay to quantify these compounds in rabbit tear fluid in order to look into the pharmacokinetics of these two drugs. We employed a protein precipitation technique for the extraction of drugs under examination. A Waters Symmetry C18 column was used to separate the analytes and internal standard. The composition of the mobile phase was like (A) 0.1% v/v formic acid in water and (B) methanol. The detection of MFX and AB was accomplished through the utilization of positive ion electrospray ionization under multiple reaction monitoring mode. The linearity curves for both analytes exhibited an acceptable trendline across a concentration range of 2.34–300 ng/mL for MFX and 7.81–1000 ng/mL for AB in surrogate rabbit tear fluid. The lower limit of quantitation for MFX was 2.34 ng/mL, while for AB, it was 7.81 ng/mL. The approach was strictly validated, encompassing tests of selectivity, linearity (with r2 > 0.99), precision, accuracy, matrix effects, and stability. Consequently, we employed this method to evaluate the pharmacokinetics profiles of MFX and AB in rabbit tear fluid following single topical doses.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897467","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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Identification, structure elucidation, and isomer differentiation of phenolic compounds of Chinese pepper cultivars by UPLC-ESI-Q-TOF-MS and their antioxidant activity 利用 UPLC-ESI-Q-TOF-MS 对中国辣椒栽培品种的酚类化合物进行鉴定、结构阐明和异构体区分及其抗氧化活性。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-05-10 DOI: 10.1002/jms.5033

Abdeen E. Elkhedir, Adil M. Abker, Mohamed Elsadig, Jalaleldeen Khaleel Mohammed, Xiaoyun Xu

{"title":"Identification, structure elucidation, and isomer differentiation of phenolic compounds of Chinese pepper cultivars by UPLC-ESI-Q-TOF-MS and their antioxidant activity","authors":"Abdeen E. Elkhedir, Adil M. Abker, Mohamed Elsadig, Jalaleldeen Khaleel Mohammed, Xiaoyun Xu","doi":"10.1002/jms.5033","DOIUrl":"10.1002/jms.5033","url":null,"abstract":"A total of 43 compounds, including phenolic acids, flavonoids, lignans, and diterpene, were identified and characterized using UPLC-ESI-Q-TOF-MS coupled with UNIFI software. The identified flavonoids were mostly isomers of luteolin, apigenin, and quercetin, which were elucidated and distinguished for the first time in pepper cultivars. The use of multivariate data analytics for sample discrimination revealed that luteolin derivatives played the most important role in differentiating pepper cultivars. The content of phenolic acids and flavonoids in immature green peppers was generally higher than that of mature red peppers. The pepper extracts possessed significant antioxidant activities, and the antioxidant activities correlated well with phenolic contents and their molecular structure. In conclusion, the findings expand our understanding of the phytochemical components of the Chinese pepper genotype at two maturity stages. Moreover, a UPLC-ESI-Q-TOF-MS in negative ionization mode rapid methods for characterization and isomers differentiation was described.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897662","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

Rapid and simultaneous determination of curcuminoids and gingerols in food products containing turmeric and ginger using paper spray mass spectrometry 利用纸喷雾质谱法同时快速测定含姜黄和生姜的食品中的姜黄素和姜酚。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-05-10 DOI: 10.1002/jms.5036

Lucia Bartella, Fabio Mazzotti, Ines Rosita Talarico, Ilaria Santoro, Leonardo Di Donna

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Glycoproteomics: Charting new territory in mass spectrometry and glycobiology 糖蛋白组学：开辟质谱和糖生物学的新领域。

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-05-10 DOI: 10.1002/jms.5034

Stacy A. Malaker

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Imaging with mass spectrometry: Which ionization technique is best? By Boone M. Prentice 质谱成像：哪种电离技术最好？作者：Boone M. Prentice

IF 2.3 3区化学

Journal of Mass Spectrometry Pub Date : 2024-05-09 DOI: 10.1002/jms.5038

Boone Prentice

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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":null,"pages":null},"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}

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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":null,"pages":null},"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}

引用次数: 0

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":null,"pages":null},"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}

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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":null,"pages":null},"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}

引用次数: 0

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":null,"pages":null},"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