Rapid Communications in Mass Spectrometry最新文献

{"title":"Direct Metabolic Profiling of Biofluids via Wimshurst Machine–Nanoelectrospray Ionization Mass Spectrometry","authors":"Qiming Kang,&nbsp;Guangming Huang","doi":"10.1002/rcm.10142","DOIUrl":"10.1002/rcm.10142","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Direct metabolic analysis is crucial for understanding the mechanisms of various diseases. However, it is still difficult to perform direct metabolic analysis of native biofluids for many biological sample types because conventional workflows often necessitate extensive sample pretreatment to mitigate matrix interference from high salt concentrations.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, we developed a novel approach using a Wimshurst Machine–nanoelectrospray ionization (WM-nanoESI) system for direct metabolic analysis of native biofluids. This device achieves direct metabolic analysis due to its sampling method (injecting biofluid directly into nanoESI emitters with an orifice diameter of approximately 10 μm) and the adaptive electricity provided by the Wimshurst machine (preventing tip clogging and extending duration time).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>This method enables qualitative analysis of drugs and metabolites, prevents tip clogging when analyzing PBS and serum, and extends the duration time by approximately 15-fold longer than traditional DC nanoESI does. HeLa and MCF-7 cells were distinguished according to their metabolic profiles.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Our results indicate that the WM-nanoESI will offer significant advancements for real-time metabolic monitoring, boost disease understanding, and therapeutic monitoring.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"40 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190548","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}

{"title":"A Novel Conjugated Octupole–Quadrupole Ion Guide Achieving High Transmission","authors":"Masuyuki Sugiyama,&nbsp;Hideki Hasegawa,&nbsp;Yuichiro Hashimoto","doi":"10.1002/rcm.10136","DOIUrl":"10.1002/rcm.10136","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Ion transmission efficiency from the atmospheric pressure ion source to the vacuum is critical for the sensitivity of mass spectrometers. In this study, we developed a novel conjugated octupole–quadrupole ion guide—the 8–4 pole ion guide—that achieves high transmission efficiency.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The dependence of signal intensity on parameters, including DC voltages, RF voltage applied to the 8–4 pole ion guide, and pressure within the ion guide, was measured. The transmission efficiency of the 8–4 pole ion guide was estimated from the ion current introduced into the ion guide and passing through the aperture downstream of the guide. The sensitivity of the mass spectrometer equipped with the 8–4 pole ion guide was evaluated using testosterone. Potential calculations and ion trajectory simulations were employed to better understand ion behavior within the 8–4 pole ion guide.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The dependence of signal intensity on pressure within the 8–4 pole ion guide suggests that the device achieves high ion transmission in the pressure range of 100–200 Pa. The ion current introduced into the 8–4 pole ion guide was 1.8 nA, while the ion current passing through the downstream aperture was 1.0 nA, resulting in a transmission efficiency of 56%. The mass spectrometer with the 8–4 pole ion guide achieved a coefficient of variation of 2.9% for 1 pg/mL testosterone. The lower limit of detection for testosterone was 0.12 pg/mL.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>We successfully developed a novel 8–4 pole ion guide. The high transmission efficiency, demonstrated by ion current measurements, and the enhanced sensitivity of the mass spectrometer equipped with this ion guide indicate that it can maintain high transmission efficiency even under a high inlet gas flow of 5 L/min.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.10136","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145146701","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}

{"title":"Untargeted Metabolomics Analysis Combined With Network Pharmacology Reveals Differences in Chemical Profiles and Activities of Different Processed Products of Clematis chinensis Osbeck","authors":"Jianlin Ke,&nbsp;Lei Wang,&nbsp;Lili Huang,&nbsp;Chongchong Li,&nbsp;Jingjing Yang,&nbsp;Chao Zhang","doi":"10.1002/rcm.10143","DOIUrl":"10.1002/rcm.10143","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p><i>Clematis chinensis</i> Osbeck (WLX), an herbal medicine, has been used to treat diseases for thousand years. In clinic, WLX presents four forms, including unprocessed WLX (SZ), WLX mixed with yellow wine (JB), WLX soaked in yellow wine (JJ), and WLX stir-fried with yellow wine (JC). However, few studies have focused on revealing differences in its composition and activity.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, metabolomics was used to screen featured metabolites of WLX and its processed products. Subsequently, network pharmacology was applied to reveal the differences in their activity.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The results showed that a total of 310 metabolites were identified, and 11 featured metabolites were selected, such as tracheloside, astilbin, and genistein. Network pharmacology analysis suggested that SZ samples mainly exert its specific therapeutic effects by regulating pain pathways, including glutamatergic synapse, spinocerebellar ataxia, and retrograde endocannabinoid signaling. JB, JJ, and JC groups predominantly exert their effects through pathways, including calcium signaling pathway, estrogen signaling pathway, and cAMP signaling pathway, thereby inhibiting the development of inflammatory and pain transmission.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study will provide a theoretical basis for clinical application of WLX and its processed products and offer a reference for their quality control.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145146434","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}

{"title":"Stable Carbon Isotope Analysis of Perfluorooctanoic Acid (PFOA) by Microflow-High Pressure Liquid Chromatography-Orbitrap Mass Spectrometry","authors":"Paul K. Wojtal,&nbsp;Brett Davidheiser-Kroll,&nbsp;Chad S. Lane,&nbsp;Ralph N. Mead","doi":"10.1002/rcm.10139","DOIUrl":"10.1002/rcm.10139","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>As contamination of perfluoroalkyl and polyfluoroalkyl substances (PFAS) in the environment becomes better understood, it is increasingly important to develop forensic tools capable of tracing contamination to emission sources. Isotopic methods have been previously inaccessible for PFAS due to limitations of the instrumentation, but high-pressure liquid chromatography (HPLC) coupled to Orbitrap mass spectrometry (Orbitrap MS) through electrospray ionization (ESI) allows measurement of the isotopic composition of individual PFAS compounds, such as perfluorooctanoic acid (PFOA).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Six separate supplier-procured powders of PFOA were analyzed for their <i>δ</i>¹³C isotopic composition by microflow-HPLC-ESI-Orbitrap MS.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The method presented replicated, within error, the <i>δ</i>¹³C values measured using an elemental analyzer-isotope ratio mass spectrometer (EA-IRMS) for the six different supplier-procured PFOA powders. The offset from the EA-IRMS values for repeated analysis was between 0.2‰ and 1.1‰ and the error was between 0.8‰ and 1.5‰. Our Orbitrap-MS method requires approximately 0.04% of the material required to make an EA-IRMS measurement.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>We developed a method capable of measuring the carbon isotopic composition of PFOA, using HPLC-Orbitrap MS, with high precision and accuracy. This will allow future research to expand analytical capabilities for additional isotopologues of PFOA and other PFAS compounds.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.10139","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145129326","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}

{"title":"From MS1 to Structure: A Van Krevelen–DBE–Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry","authors":"Nerilson M. Lima,&nbsp;Luana A. Pereira,&nbsp;Lucas S. Tironi,&nbsp;Matheus P. G. do Carmo,&nbsp;Milbya L. Costa,&nbsp;Renato A. Oliveira,&nbsp;Salva Asghar,&nbsp;Vinicius Fortes da Silva","doi":"10.1002/rcm.10145","DOIUrl":"10.1002/rcm.10145","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Classifying specialized metabolites in untargeted metabolomics remains a major challenge, particularly when relying solely on high-resolution mass spectrometry (HRMS) data at the MS1 level. Traditional approaches using Van Krevelen diagrams often lack sufficient resolution to distinguish structurally similar metabolite classes.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>We developed a chemoinformatic framework that combines Van Krevelen analysis (H/C vs. O/C) with double bond equivalent (DBE) calculations to refine metabolite class annotation at Level 3 of the Metabolomics Standards Initiative (MSI). Molecular formulas were retrieved from curated structure databases and natural product repositories, and DBE values were used to refine structural classification. A dataset of over 600 curated molecular formulas representing phenolics, alkaloids, and isoprenoids was analyzed to define class-specific patterns.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The combined use of DBE and Van Krevelen plots enabled improved discrimination between overlapping metabolite classes, including flavonoids, phenolic acids, coumarins, and tannins. Our framework revealed structural trends associated with aromaticity and unsaturation that are not captured by conventional MS1-based tools. It outperforms existing Level 3 annotation strategies that rely on in silico MS/MS fragmentation or substructure matching. A case study using <i>Eugenia jambolana</i> fruit extract validated the method, revealing dominant classes such as flavonoids, phenolic acids, and tannins using only MS1 data.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This is the first scalable framework to annotate specialized metabolites from MS1 data alone using integrated elemental ratios and structural descriptors. It enhances the annotation confidence for untargeted metabolomics, especially in complex, undercharacterized plant matrices, without requiring MS2 fragmentation.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.10145","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111185","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}

{"title":"Establishment and Validation of High-Performance Liquid Chromatography—Tandem Mass Spectrometry for Simultaneous Assessment of Amlodipine and Indapamide in Human Plasma","authors":"Duc Tuan Nguyen,&nbsp;Thu Le Anh Do,&nbsp;Sil Thanh Nguyen,&nbsp;Thi Anh Huynh Huynh,&nbsp;Vo Thi Kim Khuyen,&nbsp;Tho Vinh Minh Chau Do","doi":"10.1002/rcm.10131","DOIUrl":"10.1002/rcm.10131","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Background</h3>\u0000 \u0000 <p>Hypertension is a major cause of premature death worldwide despite the availability of a number of antihypertensive medication monotherapies. Therefore, several polytherapies have been prescribed, among which the combination of amlodipine with indapamide is often the preferred choice to control blood pressure, especially in the elderly, because of its efficacy and safety. To ensure the quality of this combination drug, a versatile procedure for the simultaneous quantification of components is required. Thus, this study aims to develop a liquid chromatography - tandem mass spectrometric procedure and validate according to FDA and EMA guidelines to determine amlodipine and indapamide in human plasma.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>A liquid–liquid extraction with <i>tert</i>-butyl methyl ether and ethyl acetate (1:1) was applied to extract the compounds. Amlodipine was ionized with positive electrospray ionization and detected by multiple reaction monitoring mode, while indapamide was ionized with negative electrospray ionization and detected by selected ion monitoring mode. Samples were chromatographically analyzed on a C18 column (150 × 4.6 mm; 3.5 μm), eluted by the mobile phase of methanol and 0.025% formic acid (90:10, v/v).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Linearity ranged from 0.29- to 17.14-ng/mL amlodipine, from 1.14- to 68.57-ng/mL indapamide. The lower limit of quantitation of amlodipine and indapamide is 0.29- and 1.14-ng/mL, respectively. The validation using furosemide as an internal standard showed that the specificity, intra- and interday precision and accuracy, matrix effect, sample carryover, dilution, and stability were in the acceptable range.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The method met validation criteria of US-FDA and EMA guidelines, thereby recommended for application in in vivo bioavailability and bioequivalence assessment of fixed-dose combinations of amlodipine with indapamide.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111183","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}

{"title":"Comprehensive Metabolic Profiling of Resigratinib, a Novel FGFR Inhibitor, Using Integrated LC–MS/MS and LC-Orbitrap-HRMS","authors":"Xiaoxia An,&nbsp;Yanting Mao,&nbsp;Ali Fan,&nbsp;Ting Ma","doi":"10.1002/rcm.10141","DOIUrl":"10.1002/rcm.10141","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Resigratinib, a potent fibroblast growth factor receptor (FGFR) inhibitor, is under clinical development for solid tumors such as cholangiocarcinoma. However, data on its hepatic metabolism remain limited. To support further development, this study aimed to characterize its in vitro metabolism using rat, dog, monkey, and human liver microsomes.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>A sensitive and robust liquid chromatography–tandem mass spectrometry (LC–MS/MS) method was validated for quantifying resigratinib in liver microsomes. Metabolite characterization was performed using LC coupled with benchtop Orbitrap high-resolution mass spectrometry (LC-Orbitrap-HRMS) in full-scan MS/dd-MS² and parallel reaction monitoring (PRM). This approach enabled accurate mass measurement, chemical formula assignment, and structural elucidation via MS² fragmentation interpretation.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The established method exhibited excellent linearity over the concentration range of 1.0–1000 nM. Resigratinib displayed low clearance in dog (<i>t</i>_1/2 = 91.2 min), intermediate clearance in rat (<i>t</i>_1/2 = 20.2 min), and high clearance in monkey (<i>t</i>_1/2 = 6.8 min) and human (<i>t</i>_1/2 = 14.0 min) systems. Ten metabolites were identified, with M3 (<i>bis</i>-demethylation), M5 (<i>O</i>-demethylation), and M9 (<i>N</i>-demethylation) identified as the major metabolites. Recombinant human cytochrome P450 enzyme analysis and chemical inhibition studies indicated that CYP3A4 is the predominant enzyme responsible for resigratinib metabolism.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study presents the first integrated analytical approach, combining LC–MS/MS and LC-Orbitrap-HRMS, for the in vitro metabolic assessment of resigratinib. The observed metabolic profiles provide an essential foundation for further toxicological and clinical investigations.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145079241","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}

{"title":"Targeted Screening for Active Flavonoids From Medicinal Extracts to Trap Methylglyoxal: Scutellaria barbata Herba as a Case Study","authors":"Qingrui Zhang,&nbsp;Xiaoxiao Zhang,&nbsp;Qibao Jiang,&nbsp;Xiaoge Li,&nbsp;Miaomiao Jiang","doi":"10.1002/rcm.10129","DOIUrl":"10.1002/rcm.10129","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Methylglyoxal (MGO) is a highly reactive carbonyl species that modifies proteins, leading to the formation of advanced glycation end products (AGEs), which contribute to diseases such as diabetes and cardiovascular disorders. Certain flavonoids, including quercetin and luteolin, can trap MGO, thereby preventing AGE formation. However, traditional screening methods for identifying MGO-trapping flavonoids are inefficient and not suitable for high-throughput analysis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, a novel screening approach was developed utilizing electrospray ionization mass spectrometry with data-dependent acquisition and neutral loss scanning (ESI-DDA-NL). Data-dependent acquisition enhances the quality of tandem mass spectra. By analyzing MS/MS fragmentation patterns, flavonoids that had formed adducts with MGO were identified based on a characteristic 72.0206-Da mass increase and a neutral loss fragment (C3H4O2, 72.0206 Da).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>This approach enabled the rapid identification of 10 active flavonoids from Scutellaria barbata herba extract. Among these, luteolin, quercetin, naringenin, and apigenin were already known MGO-trapping agents, while scutellarein, hispidulin, nepetin, 6-methoxyerythrictyol, 6-methoxynaringenin, and 4'-hydroxywogonin were newly identified as MGO-trapping agents. Scutellarein and hispidulin were further validated through individual MGO reactions.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>ESI-DDA-NL is an effective method for screening active flavonoids in traditional Chinese medicine that are capable of trapping MGO.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145068773","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}

{"title":"A Pilot Study Using Microbial Glycolipid Signatures to Diagnose Nosocomial Ventriculitis","authors":"Ian P. O'Keefe,&nbsp;Nicole Putnam,&nbsp;Robert K. Ernst,&nbsp;James B. Doub","doi":"10.1002/rcm.10138","DOIUrl":"10.1002/rcm.10138","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Ventriculitis is a life-threatening infectious condition that requires rapid pathogen identification. Conventional diagnostic methods often require 24–48 h of ex vivo culture. The aim of this study was to evaluate a novel MALDI-TOF MS approach for analyzing glycolipids for species-level pathogen identification directly from cerebral spinal fluid (CSF).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Pathogen identification was conducted with the fast lipid analysis technique (FLAT), combined with matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS). In this pilot study, 12 CSF samples were analyzed, comprising six culture-positive and six true negative specimens. The FLAT method was applied to 1 mL of CSF from each sample, enabling pathogen identification within approximately 1.5 h.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>FLAT was performed directly on CSF in under 2 h. Successful genus-level identification for all six culture-positive samples was achieved, with five out of six correctly identified at the species level. Importantly, culture-negative samples did not produce any pathogen-associated glycolipid fingerprints, indicating the method's specificity.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study highlights the potential of FLAT followed by MALDI-TOF MS as a valuable tool for expediting ventriculitis pathogen identification. By bypassing the need for culture and delivering results in about an hour, this approach could significantly reduce turnaround times and potentially improve patient outcomes.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12436068/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145068745","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}

{"title":"Identification of the In Vitro and In Vivo Metabolites of Chrysotoxine Using Liquid Chromatography Combined With Benchtop Orbitrap High-Resolution Mass Spectrometry","authors":"Chengzhen Guan,&nbsp;Yiqiang An,&nbsp;Meiling Wan","doi":"10.1002/rcm.10137","DOIUrl":"10.1002/rcm.10137","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Chrysotoxine, a bibenzyl derivative from the stems of <i>Dendrobium</i> medicinal herbs, has recently emerged as a promising therapeutic candidate for cervical cancer. This study aimed to characterize chrysotoxine metabolites across multiple hepatocyte species and in rat urine.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Metabolites were identified and characterized using liquid chromatography coupled with benchtop Orbitrap high-resolution mass spectrometry (LC–Orbitrap–MS/MS) combined with Compound Discoverer software. Structural elucidation relied on accurate mass measurements (mass error &lt; 5 ppm) and comprehensive MS² fragmentation pattern interpretation.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Twelve distinct metabolites were structurally identified. Among these, M4, M6, M7, M8, M10, M11, and M12 are newly reported. Metabolic transformations occurred via five principal pathways: hydroxylation, demethylation, glucuronidation, sulfation, and glutathione (GSH) conjugation. Cross-species analysis of hepatocytes revealed direct glucuronidation as the predominant metabolic reaction. Urinary excretion profiles in rats identified hydroxylated (M9) and glucuronidated (M11) metabolites as the major elimination products. During the metabolism, chrysotoxine can be metabolized into quinone methide and ortho quinone intermediates that can be conjugated with GSH, forming the adducts M1, M2, M3, and M5.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>This study delineates chrysotoxine metabolites in vitro and in vivo, providing critical insights for further pharmacokinetic and toxicity assessments.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145032426","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}