Journal of Mass Spectrometry最新文献

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Improved Annotation of Internal Fragments via Trapped-Ion Mobility Enhanced Top-Down Sequencing of Protein Ions 通过捕获离子迁移改进的内部片段注释增强了蛋白质离子的自顶向下测序
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-07-16 DOI: 10.1002/jms.5158
Katherine A. Graham, Charles F. Lawlor, Rachitha S. Reddy, Supadach Prertprawnon, Olakunle O. Akinola, Vincent J. Grisolia, Keshari Kunwor, Nicholas B. Borotto
{"title":"Improved Annotation of Internal Fragments via Trapped-Ion Mobility Enhanced Top-Down Sequencing of Protein Ions","authors":"Katherine A. Graham,&nbsp;Charles F. Lawlor,&nbsp;Rachitha S. Reddy,&nbsp;Supadach Prertprawnon,&nbsp;Olakunle O. Akinola,&nbsp;Vincent J. Grisolia,&nbsp;Keshari Kunwor,&nbsp;Nicholas B. Borotto","doi":"10.1002/jms.5158","DOIUrl":"https://doi.org/10.1002/jms.5158","url":null,"abstract":"<p>Analysis of intact protein ions allows for valuable insights into complex biological processes. However, top-down mass spectrometry data is often convoluted and frequently results in numerous overlapping product ions. Ion mobility spectrometry (IMS) can aid in the deconvolution of these spectra, and we previously demonstrated that the IMS separations provided by trapped IMS (TIMS) significantly increased the sequence coverage provided by collision induced dissociation (CID). In this work, we further improve the “CIDtims” method by incorporating the dynamic control of ion populations, optimizing the bioinformatic approach to better leverage the mobility separation, and finally porting the technique to an improved version of the instrument, the timsTOF Pro2. Lastly, we utilize these improvements to assess internal ions generated by CIDtims. Internal ions are of particular importance in the CIDtims workflow as all charge states are simultaneously activated and the highest charge states will likely be subjected to “over fragmentation.” We demonstrate that mobility separation increases the signal-to-noise ratios and the isotopic fit scores of internal ions and enables the assignment of additional product ions.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5158","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144647036","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
MALDI-MS Analysis of Carbohydrates Using Ionic Liquid Matrices: Insights Into Ionization Efficiency and Sample Homogeneity 使用离子液体基质的MALDI-MS分析碳水化合物:对电离效率和样品均匀性的见解
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-07-05 DOI: 10.1002/jms.5154
Tobías Schmidt De León, María L. Salum, Rosa Erra-Balsells
{"title":"MALDI-MS Analysis of Carbohydrates Using Ionic Liquid Matrices: Insights Into Ionization Efficiency and Sample Homogeneity","authors":"Tobías Schmidt De León,&nbsp;María L. Salum,&nbsp;Rosa Erra-Balsells","doi":"10.1002/jms.5154","DOIUrl":"https://doi.org/10.1002/jms.5154","url":null,"abstract":"<div>\u0000 \u0000 <p>Since the introduction of ionic liquids matrices (ILMs) in MALDI-MS, they have demonstrated several advantages over crystalline matrices, including improved desorption/ionization efficiency and enhanced sample optical homogeneity. This study explored among them, specific ionic solid matrices (ISMs) and non-ionic solid matrices (NISMs) for low molecular weight (LMW) carbohydrate analysis. The investigation involved modifying the cationic components of the acid-amine mixtures with various aliphatic amines, such as ethylamine (EAM), ethanolamine (EOHAM), triethylamine (TEAM), n-butylamine (BAM), butanolamine (BOHAM), and tributylamine (TBAM), derived from classical acidic MALDI matrices (<i>E</i>-α-cyano-4-hydroxycinnamic acid (ECHCA), <i>E</i>-sinapinic acid (ESA), and <i>Z</i>-sinapinic acid (ZSA)). The physical and morphological properties of the proposed mixed matrices were analyzed. MALDI mass spectrometry imaging (MSI) was used to assess analyte distribution homogeneity. UV–Vis absorption and diffuse reflectance, <sup>1</sup>H-NMR, and LDI-MS techniques were employed to characterize matrix ionicity. The results indicate that the efficiency of MALDI matrices is independent of their ionic character, while the difference in desorption/ionization efficiency observed in acid-amine matrices may depend on the proximity of ionizable groups in the solid state, suggesting the generation of a new chromophoric unit with more suitable physicochemical properties for the MALDI matrix function. The heterogeneity observed in all samples underscores the challenges in obtaining reproducible data within the same spot or analytical replicates.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558243","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
Fingerprint Analysis of Buriti (Mauritia flexuosa) Using Paper Spray Mass Spectrometry 纸喷雾质谱法分析毛里提的指纹图谱
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-07-05 DOI: 10.1002/jms.5156
Bruna V. Nunes, Ana Luiza C. C. Ramos, Talvane Coelho, Viviane D. M. Silva, Afonso Henrique de Oliveira Júnior, Ricardo Manuel de Seixas Boavida Ferreira, Rodinei Augusti, Raquel L. B. de Araújo, Julio Onesio-Ferreira Melo
{"title":"Fingerprint Analysis of Buriti (Mauritia flexuosa) Using Paper Spray Mass Spectrometry","authors":"Bruna V. Nunes,&nbsp;Ana Luiza C. C. Ramos,&nbsp;Talvane Coelho,&nbsp;Viviane D. M. Silva,&nbsp;Afonso Henrique de Oliveira Júnior,&nbsp;Ricardo Manuel de Seixas Boavida Ferreira,&nbsp;Rodinei Augusti,&nbsp;Raquel L. B. de Araújo,&nbsp;Julio Onesio-Ferreira Melo","doi":"10.1002/jms.5156","DOIUrl":"https://doi.org/10.1002/jms.5156","url":null,"abstract":"<p>A straightforward and efficient approach using paper spray ionization mass spectrometry (PS-MS) was employed to detect fixed constituents in all anatomical parts of buriti, a native Brazilian fruit. This ambient mass spectrometry technique requires minimal sample preparation and was applied in both positive and negative ion modes. In total, 61 compounds were identified, predominantly in the negative mode, 26 of which had not been previously reported in the literature for this fruit. Although the pulp had been the sole focus of prior studies on fixed constituents, this work reveals novel findings for other fruit parts (peel, endocarp, and almond). Flavonoids emerged as the major phenolic compounds across all fractions, with the peel showing the highest compositional diversity. Given that existing literature focuses almost exclusively on the commercially exploited pulp—and considering the biological significance of the compounds identified here—this study demonstrates the potential for whole-fruit utilization. Such an approach could not only add value to buriti-derived products but also generate income for local producers and contribute to preserving the Cerrado biome.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5156","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558171","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
The Future of a Myriad of Accelerated Biodiscoveries Lies in AI-Powered Mass Spectrometry and Multiomics Integration 人工智能驱动的质谱分析和多组学整合将加速无数生物发现的未来
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-07-05 DOI: 10.1002/jms.5157
Aivett Bilbao
{"title":"The Future of a Myriad of Accelerated Biodiscoveries Lies in AI-Powered Mass Spectrometry and Multiomics Integration","authors":"Aivett Bilbao","doi":"10.1002/jms.5157","DOIUrl":"https://doi.org/10.1002/jms.5157","url":null,"abstract":"<p>The intersection of modern artificial intelligence (AI) and mass spectrometry (MS) is set to transform the MS-based “omics” research fields, particularly proteomics, metabolomics, lipidomics, and glycomics, enabling advancements across a wide range of domains, from health to environment and industrial biotechnology. Beginning with an overview of key challenges inherent in MS software pipelines, this personal perspective explores how AI-driven solutions can address them to enhance data processing, integration and interpretation. It proposes a paradigm shift in molecular identification and quantitation algorithms, leveraging AI to enable holistic interpretation of MS-based multiomics data. While centered on MS-based omics, this holistic AI-driven paradigm is also critical for connecting dynamic biochemical changes to genomics and transcriptomics contexts, reinforcing the integrative value of MS in multiomics research. Ultimately, this AI-driven approach could enhance efficiency, accuracy, and molecular breadth of coverage, deepening our systems-level understanding of biological processes and accelerating a myriad of biodiscoveries.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5157","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558172","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
GC/MS Investigation of the Reaction Products of Nitrogen Mustards and N,N-Dialkylaminoethyl-2-Chlorides With Phenol 氮芥与N,N-二烷基氨基乙基-2-氯化物与苯酚反应产物的GC/MS研究
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-07-05 DOI: 10.1002/jms.5153
K. G. Harsha, M. Nikita Singh, A. Veeresham, V. V. S. Lakshmi, V. Jayathirtha Rao, K. Srinivas, T. Jagadeshwar Reddy, S. Prabhakar
{"title":"GC/MS Investigation of the Reaction Products of Nitrogen Mustards and N,N-Dialkylaminoethyl-2-Chlorides With Phenol","authors":"K. G. Harsha,&nbsp;M. Nikita Singh,&nbsp;A. Veeresham,&nbsp;V. V. S. Lakshmi,&nbsp;V. Jayathirtha Rao,&nbsp;K. Srinivas,&nbsp;T. Jagadeshwar Reddy,&nbsp;S. Prabhakar","doi":"10.1002/jms.5153","DOIUrl":"https://doi.org/10.1002/jms.5153","url":null,"abstract":"<div>\u0000 \u0000 <p>The Chemical Weapons Convention (CWC)–scheduled chemicals that contain chlorine atom (e.g., mustards, aminoethyl-2-chlorides, and phosphorylchlorides) are highly reactive in environmental matrices, especially when they are in contact with phenols, for example, in the decontamination process. In such a case, these scheduled chemicals are converted to corresponding phenyl ethers/esters, which are referred to as the reaction products. The detection and identification of any reaction products of CWC chemicals are crucial markers for verification processes, and they provide a clue to the alleged use or presence of the parent CWC scheduled chemicals. In this study, a series of reaction products of nitrogen mustards (HN1, HN2, and HN3) with phenol (<b>1</b>–<b>3</b>) and N,N-dialkylaminoethyl-2-chlorides with phenol (<b>4</b>–<b>13</b>) were synthesized using respective aminoethyl-2-bromides as intermediates and subsequently analyzed the products, phenyl ethers (<b>1</b>–<b>13</b>) by GC-EIMS and GC-CIMS. The GC/EI spectra of <b>1</b>–<b>13</b> exhibited M<sup>+</sup>· ions and distinctive structure indicative fragment ions. The selective fragmentation of the alkyl groups attached to nitrogen facilitated the discrimination of possible isomeric compounds. The primary fragmentation of <b>1</b>–<b>13</b> was C-C bond cleavage (α-carbon with respect to the nitrogen) gave rise to [M-C<sub>7</sub>H<sub>7</sub>O]<sup>+</sup> ion as the base peak. GC/CI (methane) spectra included abundant [M + H]<sup>+</sup> ion, reagent-specific adduct ions, and a few structure-indicative fragment ions. The GC retention index (GC/RI) values of <b>1</b>–<b>13</b> were calculated using a hydrocarbon mixture, and these values were higher than those of the corresponding reported GC/RI values of nitrogen mustards/N,N-dialkylaminoethyl-2-chlorides. The GC/MS and GC/RI data provide critical insights for the unambiguous identification of the targeted reaction products, which are essential for effective verification under the CWC and help in the participation of official proficiency tests conducted by the Organization for the Prohibition of Chemical Weapons.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144558229","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 Method for Determining PFAS in Bovine Meat and Tuna Fish by UHPLC-HRMS Orbitrap UHPLC-HRMS轨道阱法测定牛肉和金枪鱼中PFAS
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-06-27 DOI: 10.1002/jms.5151
Andrea Roviaro, Aurora Scarduzio, Sara Savini, Anna Sannino
{"title":"A Method for Determining PFAS in Bovine Meat and Tuna Fish by UHPLC-HRMS Orbitrap","authors":"Andrea Roviaro,&nbsp;Aurora Scarduzio,&nbsp;Sara Savini,&nbsp;Anna Sannino","doi":"10.1002/jms.5151","DOIUrl":"https://doi.org/10.1002/jms.5151","url":null,"abstract":"<div>\u0000 \u0000 <p>Per- and polyfluoroalkyl substance (PFAS) can be present in foodstuff, including preserved foods like canned meats, due to their ubiquity and difficult degradation.</p>\u0000 <p>In this work, an analytical method for the quantification of 20 PFAS in canned bovine meat and tuna fish in olive oil was developed, optimized and validated. The analytical approach was based on a QuEChERS extraction, purification with dSPE followed by Solid Phase Extraction (SPE) protocol with subsequent quantification of the extracted analytes by isotope dilution using ultra-high-performance liquid chromatography coupled to high-resolution mass spectrometry with an Orbitrap analyzer (UHPLC-HRMS). The validation procedure allowed to ascertaining good analytical performances in terms of sensitivity, accuracy and robustness. The values obtained for recovery percentages (range: 80%–120%) were in accordance with the guidelines used for the determination of PFAS in food, LOQs achieved were low enough to ensure compliance with Commission Regulation (EU) 2022/2388 amending Regulation (EC) 1881/2006 as regards maximum levels of perfluoroalkyl substances in certain foodstuffs which was repealed very recently by the Commission Regulation (EU) 2023/915. With the developed method 10 samples from the local markets (n. five canned beef and n. five tuna in olive oil) were analyzed.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 7","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144503127","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
Characterization of the Trimethylsilyl Derivatives of 6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile and Its Analogs by Electron Ionization Gas Chromatography/Mass Spectrometry 电子电离气相色谱/质谱法表征6-氨基-3-甲基-1,4-二苯基-1,4-二氢吡喃[2,3-c]吡唑-5-碳腈及其类似物的三甲基硅基衍生物
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-06-27 DOI: 10.1002/jms.5150
Quan-Long Pu, Yufang Zheng, Edward P. Erisman, Edward White V, Jeremiah W. Woodcock, William E. Wallace
{"title":"Characterization of the Trimethylsilyl Derivatives of 6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile and Its Analogs by Electron Ionization Gas Chromatography/Mass Spectrometry","authors":"Quan-Long Pu,&nbsp;Yufang Zheng,&nbsp;Edward P. Erisman,&nbsp;Edward White V,&nbsp;Jeremiah W. Woodcock,&nbsp;William E. Wallace","doi":"10.1002/jms.5150","DOIUrl":"https://doi.org/10.1002/jms.5150","url":null,"abstract":"<div>\u0000 \u0000 <p>Pyranopyrazoles, especially pyrano[2,3-c]pyrazoles, have broad applications as pharmaceutical ingredients and biodegradable agrochemicals, with new compounds and synthesis methods continually emerging. Gas chromatography/mass spectrometry (GC/MS) has difficulty obtaining useful mass spectra under typical measurement conditions due to thermal degradation of the analyte. However, the analysis of the trimethylsilyl (TMS) derivatives of 6-amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile and 19 closely related analogs provided characteristic ions by which the mass spectral fragmentation pathways could be determined. Nuclear magnetic resonance (NMR) tests showed that the pyran ring cleaved during the TMS derivatization of the compounds with the TMS group connected to oxygen. The fragmentation mechanism involved an alpha cleavage reaction, with the loss of a C<sub>3</sub>HN<sub>2</sub> radical to form a stable characteristic cation [M-65]<sup>+</sup>. The mass spectra of positional isomers (o-, m-, and p-) of substituent X (X = Cl, Br, F, CH<sub>3</sub>, or OCH<sub>3</sub>) on the 4-phenyl group were compared, revealing that the <i>ortho</i> compound has a unique fragment ion peak m/z 261. Lastly, two isomeric di-TMS derivatives were observed: one with both TMS groups connected to nitrogen of the 6-amino substituent (N,N-di-TMS) and the second on the oxygen where the pyran ring was cleaved (N,O-di-TMS). Their mass spectra have apparent differences involving different cleavage pathways.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 7","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144503126","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 on Chiral Amino Acids Enantiomeric Excess With Cyclodextrin Inclusion Complex Ions Assisted Differential Ion Mobility Separation Mass Spectrometry 环糊精包合络合离子辅助差示离子迁移率分离质谱法研究手性氨基酸对映体过量
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-06-26 DOI: 10.1002/jms.5155
Simin Zhang, Xiangfeng Chen, T.-Y. Lui, Danna Hu, T.-W. Dominic Chan
{"title":"Investigation on Chiral Amino Acids Enantiomeric Excess With Cyclodextrin Inclusion Complex Ions Assisted Differential Ion Mobility Separation Mass Spectrometry","authors":"Simin Zhang,&nbsp;Xiangfeng Chen,&nbsp;T.-Y. Lui,&nbsp;Danna Hu,&nbsp;T.-W. Dominic Chan","doi":"10.1002/jms.5155","DOIUrl":"https://doi.org/10.1002/jms.5155","url":null,"abstract":"<div>\u0000 \u0000 <p>Development of a rapid, inexpensive, and specific method for chiral amino acids (AAs) identification and separation is challenging owing to their similar properties. In this work, a chiral AAs separation method was developed by analyzing the AAs-cyclodextrin (CD) host–guest complex in the CaptiveSpray-DMS-MS system. Compared with β- and γ-CDs, <i>α</i>-CD was revealed to provide the best differentiation performance. The optimized conditions enabled the analysis of six pairs of respective AA-<i>α</i>-CD complexes within several minutes. Ionograms obtained using this strategy effectively determined the enantiomeric ratio of chiral AAs, as illustrated by the strong linearity (<i>R</i><sup>2</sup> = 0.996) between peak abundance ratios and molar ratios of L-serine and D-serine. This method does not require the use of metal ions, and the single peak shape in ionograms of chiral AA-α-CD complex ions simplifies data interpretation.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 7","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144482366","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
Quantitative Mass Spectrometry Imaging by Targeted-DESI-MSI in MRM Mode Provides Higher Sensitivity and Specificity for Fast Quantification of Chloroquine Drug in Mice Kidney MRM模式下靶向desi - msi定量质谱成像为快速定量小鼠肾脏中氯喹药物提供了更高的灵敏度和特异性
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-06-16 DOI: 10.1002/jms.5148
Md. Muedur Rahman, Mst. Sayela Afroz, Md. Al Mamun, Ariful Islam, Takumi Sakamoto, Shuhei Aramaki, Tomohito Sato, Thanai Paxton, Yutaka Takahashi, Tomoaki Kahyo, Mitsutoshi Setou
{"title":"Quantitative Mass Spectrometry Imaging by Targeted-DESI-MSI in MRM Mode Provides Higher Sensitivity and Specificity for Fast Quantification of Chloroquine Drug in Mice Kidney","authors":"Md. Muedur Rahman,&nbsp;Mst. Sayela Afroz,&nbsp;Md. Al Mamun,&nbsp;Ariful Islam,&nbsp;Takumi Sakamoto,&nbsp;Shuhei Aramaki,&nbsp;Tomohito Sato,&nbsp;Thanai Paxton,&nbsp;Yutaka Takahashi,&nbsp;Tomoaki Kahyo,&nbsp;Mitsutoshi Setou","doi":"10.1002/jms.5148","DOIUrl":"https://doi.org/10.1002/jms.5148","url":null,"abstract":"<div>\u0000 \u0000 <p>Quantitative mass spectrometry imaging (QMSI) is being applied for spatial quantification of drugs and metabolites using mass spectrometry imaging (MSI) tools. DESI-MSI is ideally suited to QMSI as a soft and ambient ionization technique. However, some challenging issues of QMSI include extraction efficiency, matrix effect, sensitivity, and specificity, which need to be addressed. Here, we applied targeted DESI-MSI in multiple reaction monitoring (MRM) mode for QMSI of chloroquine, an antimalarial drug, as a model in mice kidneys and carefully addressed those challenging issues. A triple quadrupole mass spectrometer coupled with a DESI source was used to quantify the chloroquine (transition <i>m/z</i> 320.2 → 247.1) drug. A deuterated internal standard chloroquine-d<sub>5</sub> (transition <i>m/z</i> 325.2 → 147.1), was used to normalize the data from pixel to pixel. A mimetic in-tissue model was employed to constract a calibration curve demonstrating good linearity (y = 0.0041x, <i>R</i><sup><i>2</i></sup> = 0.9953) and precision (RSD &lt; 15%). The calibration curve was validated by back-calculation, with results falling within acceptable ranges (accuracy error&lt; ±15%). Finally, the dosed (30 mg/kg) chloroquine was quantified in three spatial regions (cortex, medulla, and pelvis) in the mice kidneys. The highest concentrations of chloroquine in the pelvis (399.85 and 436.28 ng/mg of kidney tissue at 30 and 60 min intervals) region is consistent with the previous report that a portion of the drug is eliminated from the kidney as unchanged forms. This study provides valuable insights into using DESI-MSI in MRM mode for the QMSI of drugs in biological tissues and will have implications for future research on pharmacology and toxicology.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 7","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144299687","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
Extend m/z Range of External Ion Injection Into Ion Trap/TOFMS: SIMION Analysis 扩展外离子注入到离子阱/TOFMS: SIMION分析的m/z范围
IF 1.9 3区 化学
Journal of Mass Spectrometry Pub Date : 2025-06-16 DOI: 10.1002/jms.5152
Yixue Cao, Ping Chen, Xuesong Zhang, Yuanyuan Xie, Lichuan Zhang, Chenxin Wu, Lei Hua, Haiyang Li
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