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Advancing Stable Isotope Analysis with Orbitrap-MS for Fatty Acid Methyl Esters and Complex Lipid Matrices. 脂肪酸甲酯和复合脂质基质稳定同位素的轨道谱联用分析进展。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02 Epub Date: 2025-06-17 DOI: 10.1021/jasms.5c00092

Gabriel F Dos Santos, Giovanni B Bevilaqua, Alexis Gilbert, Hugo G Machado, Maxime Julien, Gesiane S Lima, Nerilson M Lima, Júlio C O Ribeiro, Alexandre A Ferreira, Ygor S Rocha, Boniek Gontijo

{"title":"Advancing Stable Isotope Analysis with Orbitrap-MS for Fatty Acid Methyl Esters and Complex Lipid Matrices.","authors":"Gabriel F Dos Santos, Giovanni B Bevilaqua, Alexis Gilbert, Hugo G Machado, Maxime Julien, Gesiane S Lima, Nerilson M Lima, Júlio C O Ribeiro, Alexandre A Ferreira, Ygor S Rocha, Boniek Gontijo","doi":"10.1021/jasms.5c00092","DOIUrl":"10.1021/jasms.5c00092","url":null,"abstract":"Isotopic analysis plays a crucial role in different scientific fields, offering valuable insights that aid in elucidating biosynthetic pathways, determining geographic origin, and identifying product adulteration. Established mass spectrometry techniques for isotopic analysis require the conversion of samples into gases prior to introduction into the systems. Moreover, the ionization process in these methods is destructive, potentially leading to the loss of essential molecular structure information. Thus, alternative analytical methods, such as Orbitrap-MS, could be a useful tool to determine stable isotope ratios. This paper describes an Orbitrap-based method using stearic acid methyl ester as a model molecule to determine the stable isotopic ratios of fatty acids and fatty acid methyl esters (FAMEs) in different vegetable butters. Orbitrap analyses were performed in positive ionization mode with both [M + H]+ and [M + Na]+ ions considered for the analysis. Nine standards (Std 1-Std 9) and three vegetable butters (cupuaçu, cocoa, and shea) were employed in the study. The standards were employed to develop the method and were measured using HPLC and a dual-inlet system. Both injections achieved high precision (<1.5‰) when compared with the IRMS data; however, the HPLC showed the most accuracy and was selected for direct injection measurement of the natural samples. Our results demonstrated the efficiency of the ESI-Orbitrap system in differentiating sources based on δ13C values. This study not only advances the use of high-resolution mass spectrometry for isotope analysis but also opens new avenues for applying stable isotopes in food sciences.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":"1527-1535"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144315736","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

KDM3A Modulates Trastuzumab Resistance in HER2- Positive Breast Cancer Cells via the PI3K/AKT/ERK Pathway. KDM3A通过PI3K/AKT/ERK通路调节HER2阳性乳腺癌细胞的曲妥珠单抗耐药

IF 2.1 4区生物学

Biochemical Genetics Pub Date : 2025-07-02 DOI: 10.1007/s10528-025-11170-8

Yuanxing Han, Jiayi Guo, Ting Yang, Xuewen Liu, Honghuo Yan, Yuanzhang Li, Juan Yao

{"title":"KDM3A Modulates Trastuzumab Resistance in HER2- Positive Breast Cancer Cells via the PI3K/AKT/ERK Pathway.","authors":"Yuanxing Han, Jiayi Guo, Ting Yang, Xuewen Liu, Honghuo Yan, Yuanzhang Li, Juan Yao","doi":"10.1007/s10528-025-11170-8","DOIUrl":"https://doi.org/10.1007/s10528-025-11170-8","url":null,"abstract":"Trastuzumab (TRA) is a key therapeutic agent for HER2-positive breast cancer (HER2+BC), effectively suppressing tumor progression. However, its prolonged use has led to the development of TRA resistance in many patients, worsening their clinical outcomes. Lysine-specific histone demethylase 3A (KDM3A) is known to be overexpressed in BC cells, contributing to enhanced proliferation, invasion, and migration. However, its involvement in TRA resistance in HER2+BC remains poorly understood. This study demonstrated TRA-resistant HER2+BC cell models and knocked down the expression of KDM3A to investigate its role and underlying mechanisms. The findings revealed that KDM3A expression was markedly upregulated in TRA-resistant cells and was associated with increased levels of AKT, ERK1/2, HER2, and their phosphorylated forms (p-AKT, p-ERK1/2, and p-HER2). KDM3A silencing suppressed cell survival, invasion, and migration, induced apoptosis, and arrested the cell cycle in the G0/G1 phase. Further analysis revealed that KDM3A silencing decreased mRNA and protein levels of PI3K, AKT, ERK1/2, HER2, and BCL-2 while increasing BAX expression. Protein phosphorylation levels of AKT, ERK1/2, and HER2 were also reduced. These results indicate that KDM3A contributes to TRA resistance in HER2+BC cells via the PI3K/AKT/ERK pathway, suggesting its potential as a therapeutic target for overcoming TRA resistance in HER2+BC.","PeriodicalId":482,"journal":{"name":"Biochemical Genetics","volume":" ","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How can the leakage phenomenon of gelatin-based soft capsule shells be estimated? 如何估计明胶基软胶囊壳的渗漏现象？

IF 4.3 2区化学

BMC Chemistry Pub Date : 2025-07-02 DOI: 10.1186/s13065-025-01520-3

Chungang Zhang, Chao Xie, Zitong Qiao

引用次数: 0

Large differences between UK black carbon emission factors. 英国黑碳排放因子差异较大。

IF 3.9 3区环境科学与生态学

Carbon Balance and Management Pub Date : 2025-07-02 DOI: 10.1186/s13021-025-00306-3

Adam Brighty, Iain Staffell, Helen ApSimon

{"title":"Large differences between UK black carbon emission factors.","authors":"Adam Brighty, Iain Staffell, Helen ApSimon","doi":"10.1186/s13021-025-00306-3","DOIUrl":"https://doi.org/10.1186/s13021-025-00306-3","url":null,"abstract":"Introduction: Black carbon (BC) is a pollutant that illustrates strong links between climate warming and adverse health effects from air pollution. No standardised measurement technique for BC emissions has been implemented, making emissions and estimates highly uncertain. In this study, we evaluate two UK-based BC emission factor databases calculated using two distinct.Methods: the National Atmospheric Emissions Inventory (NAEI) and the Greenhouse Gas and Air Pollution Interactions and Synergies (GAINS) model database from IIASA. The scope of this investigation was limited to the 1 A (Fuel Consumption) NFR code, which comprised the largest BC-emitting activities in the UK. Comparisons were made between a reference NAEI value and a range of low (e.g., highest abatement, newest technology), medium, and high GAINS emission factors. The NAEI value sat outside the GAINS BC ranges across 64% of the selected 1 A sources, most evidently within industrial combustion. By comparison, PM2.5 and NOx emission factors within the same databases showed less frequent disagreement, with 26% and 46%, respectively, of the GAINS sources not overlapping with the NAEI reference. A complementary BC emissions estimate, using NAEI activity data, found the highest variance in emissions to be within industrial, domestic, and agricultural combustion sources. Overall, this paper highlights the need to understand the differences behind these BC emission factors and to bring them into closer alignment.","PeriodicalId":505,"journal":{"name":"Carbon Balance and Management","volume":"20 1","pages":"19"},"PeriodicalIF":3.9,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144551604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02

Ning Ding, and , Robert J. Levis*,

引用次数: 0

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02

Yuetian Yan, Tao Xing, Shunhai Wang* and Ning Li,

引用次数: 0

Key Lipid Reprogramming Revealed in Gastric Signet Ring Cell Carcinoma by Spatial Mass Spectrometry Metabolomics. 空间质谱代谢组学揭示胃印戒细胞癌关键脂质重编程。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02 DOI: 10.1021/jasms.4c00505

Yuying Shi, Qi Yang, Botao Xu, Chuang Yuan, Keke Qi, Yang Pan, Zhe Wang, Qitao Chen, Dong Sun, Weizhu Zhao, Tao Zhang, Chengyuan Liu, Cheng Wang, Jie Chai

{"title":"Key Lipid Reprogramming Revealed in Gastric Signet Ring Cell Carcinoma by Spatial Mass Spectrometry Metabolomics.","authors":"Yuying Shi, Qi Yang, Botao Xu, Chuang Yuan, Keke Qi, Yang Pan, Zhe Wang, Qitao Chen, Dong Sun, Weizhu Zhao, Tao Zhang, Chengyuan Liu, Cheng Wang, Jie Chai","doi":"10.1021/jasms.4c00505","DOIUrl":"https://doi.org/10.1021/jasms.4c00505","url":null,"abstract":"Gastric signet ring cell carcinoma (GSRC) is an aggressive subtype of gastric cancer (GC) with a poor prognosis. The lack of a systematic molecular and metabolic heterogeneity overview has led to slow progress in clinical practice. This study used mass spectrometry imaging (MSI) to investigate the metabolic landscape of GSRC in GC tissue with various differentiation grades. Our comprehensive spatial profiling of metabolites and lipids unveiled distinct metabolic signatures across different tissue subregions. A substantial number of lipidomic biomarkers associated with GSRC were identified, including phosphatidylethanolamine N-methyl (PE-NMe), phosphatidylethanolamine (PE), sphingomyelin (SM), diacylglycerol (DG), phosphatidic acid (PA), and phosphatidylcholine (PC), which may provide insights into its pathogenesis and potential therapeutic targets. Furthermore, multi-omics network analysis revealed intricate metabolic pathways involved in GSRC progression. Our findings highlight the importance of understanding the metabolic heterogeneity of GSRC and pave the way for future studies exploring its clinical implications and therapeutic strategies.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144537692","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

Advanced Computational Approaches for Unraveling Transformation Pathways of Organic Micropollutants in Aquatic Environments: Insights from the Photodegradation of Ciprofloxacin. 揭示水生环境中有机微污染物转化途径的先进计算方法：环丙沙星光降解的见解。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02 Epub Date: 2025-06-19 DOI: 10.1021/jasms.5c00088

Weiwen Sun, Xiaotong Geng, Jihong Xu, Yong Huang, Shifa Zhong, Lushi Lian, Xiaohong Guan

{"title":"Advanced Computational Approaches for Unraveling Transformation Pathways of Organic Micropollutants in Aquatic Environments: Insights from the Photodegradation of Ciprofloxacin.","authors":"Weiwen Sun, Xiaotong Geng, Jihong Xu, Yong Huang, Shifa Zhong, Lushi Lian, Xiaohong Guan","doi":"10.1021/jasms.5c00088","DOIUrl":"10.1021/jasms.5c00088","url":null,"abstract":"Investigating the transformation products (TPs) of organic micropollutants in aquatic environments is crucial for understanding their fate, evaluating ecological and human health risks, and developing effective mitigation strategies to protect water quality. Thus, it is essential to establish an efficient workflow with low technical complexity for high-throughput TP identification. In this study, high resolution mass spectrometry (HRMS), stable isotope-labeled compounds, and similarity analysis were combined to develop an advanced computational approach for investigating the phototransformation processes of ciprofloxacin. A total of 68 tentatively ciprofloxacin-related TPs were extracted through isotope labeling experiments and formula filtering. Furthermore, structural elucidation of 42 TPs was achieved by combining HRMS/MS fragments and stable isotope labeling results, revealing that piperazinyl and cyclopropyl moieties are the key reaction sites of ciprofloxacin under solar irradiation. A novel similarity analysis workflow was developed to map the phototransformation pathways, establishing 80 parent-TP pairings. Dealkylation, oxygen addition, decarboxylation, and defluorination were found to be the dominant phototransformation reaction types of ciprofloxacin. The study highlights the complexity of ciprofloxacin phototransformation and provides a robust computational framework for elucidating the degradation pathways of organic contaminants. The developed methodology can be extended to study other emerging contaminants, supporting the design of more effective water treatment strategies and comprehensive risk assessments.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":"1510-1517"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144324108","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

Energy-Dependent Changes in Ion Mobility Peak Width Reveal Stability Shifts in Ribonucleic Acid Stem Loops. 离子迁移峰宽度的能量依赖性变化揭示了核糖核酸干环的稳定性变化。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02 Epub Date: 2025-05-29 DOI: 10.1021/jasms.5c00064

Anna G Anders, Jacqueline Anthenien, Ingrid R Kilde, Courteney Dufrene, Markos Koutmos, Brandon T Ruotolo

{"title":"Energy-Dependent Changes in Ion Mobility Peak Width Reveal Stability Shifts in Ribonucleic Acid Stem Loops.","authors":"Anna G Anders, Jacqueline Anthenien, Ingrid R Kilde, Courteney Dufrene, Markos Koutmos, Brandon T Ruotolo","doi":"10.1021/jasms.5c00064","DOIUrl":"10.1021/jasms.5c00064","url":null,"abstract":"Ribonucleic acids (RNAs) are becoming increasingly important to our understanding of cellular biology and our search for new or improved biotherapeutics. However, the dynamic and polydisperse nature of RNAs creates challenges for their structural characterization. Here, we focus on RNA stem-loops (i.e., hairpins), as these are ubiquitous elements of RNA secondary structures. We leverage native ion mobility-mass spectrometry (IM-MS) and collision-induced unfolding (CIU) to study stem loops isolated from mitochondrial tRNA (tRNA) across a wide range of disease-relevant mutants. While we find that native IM-MS analyses proved capable of tracking stem-loop structure changes upon cofactor-binding and mutation, it remains challenging to evaluate the stabilities of small RNAs using standard RNA CIU workflows. Thus, we explore the ability of energy-dependent changes by IM peak full-width half-maximum (fwhm) values to characterize the stabilities of RNA stem-loops. We find that RNA stem-loop IM fwhm values typically decrease significantly upon activation, with lesser differences detected in Mg2+-bound RNA samples in a manner consistent with the stabilization expected under such conditions. We conclude by discussing the potential future applications of IM fwhm analyses in the context of RNA CIU assay development.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":"1422-1426"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144172136","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

Broadband Collision-Induced Dissociation Mass Spectrometry Imaging. 宽带碰撞诱导解离质谱成像。

IF 3.1 2区化学

Journal of the American Society for Mass Spectrometry Pub Date : 2025-07-02 Epub Date: 2025-06-19 DOI: 10.1021/jasms.5c00045

Sumi Krupa, Wiktoria Szuberla, Joanna Nizioł, Anna Ossolińska, Krzysztof Ossoliński, Tomasz Ruman

{"title":"Broadband Collision-Induced Dissociation Mass Spectrometry Imaging.","authors":"Sumi Krupa, Wiktoria Szuberla, Joanna Nizioł, Anna Ossolińska, Krzysztof Ossoliński, Tomasz Ruman","doi":"10.1021/jasms.5c00045","DOIUrl":"10.1021/jasms.5c00045","url":null,"abstract":"This study demonstrates the first application of broadband collision-induced dissociation (bbCID) to mass spectrometry imaging (MSI) for the identification of untargeted metabolites in human tissues. The methodology integrates bbCID with laser ablation-remote atmospheric pressure photoionization/chemical ionization (LARAPPI/CI), enabling the simultaneous acquisition of precursor and fragment ion distributions during MSI for many compounds simultaneously. In this approach, an infrared (IR) laser is used to ablate biological material, which is then ionized in the gas phase by a combination of photoionization and chemical ionization at atmospheric pressure. The method was validated using reference compounds, including thymidine and commonly used synthetic dyes, to assess ionization efficiency, fragmentation behavior, and spatial colocalization of precursor and fragment ions. Subsequently, bbCID-MSI was applied to clinical tissue samples of human bladder and kidney cancer. For the bladder cancer tissue, higher intensities of heptadecanoic acid, docosahexaenoic acid (FA(22:6)), docosapentaenoic acid (FA(22:5)), and FA(16:0) were observed in tumor regions, whereas proline was more abundant in adjacent nontumorous area. In renal cell carcinoma, cancerous regions exhibited elevated levels of polyunsaturated fatty acids such as arachidonic acid (FA(20:4)) and adrenic acid (FA(22:4)), while creatine and serine were enriched in healthy tissue zones. These findings highlight the utility of bbCID-MSI for spatially resolved metabolite analysis and its potential to reveal biologically relevant metabolic alterations associated with cancer.","PeriodicalId":672,"journal":{"name":"Journal of the American Society for Mass Spectrometry","volume":" ","pages":"1443-1455"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144324109","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