Rapid Communications in Mass Spectrometry最新文献

{"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}

{"title":"Exploring the Fragmentation of Sodiated Species Involving Covalent-Bond Cleavages for Metabolite Characterization.","authors":"Annelaure Damont, Ekaterina Darii, Chenqin Cao, Anaïs Legrand, Alain Perret, Sylvain Dechaumet, Amina S Woods, Christophe Junot, Jean-Claude Tabet, François Fenaille","doi":"10.1002/rcm.10133","DOIUrl":"https://doi.org/10.1002/rcm.10133","url":null,"abstract":"<p><strong>Rationale: </strong>Electrospray (ESI), the most popular desorption/ionization technique used in mass spectrometry-based metabolomics, generates both protonated and deprotonated molecules, as well as adduct ions, sodium being the most frequent monoatomic cation entering their composition. With the spread and generalization of untargeted data-dependent and independent tandem mass spectrometry experiments, considering product ion spectra of sodium-containing entities appears relevant to complement fragmentation information of their protonated and deprotonated counterparts.</p><p><strong>Methods: </strong>Solutions of pure standards, mainly amino and organic acids, were prepared at 1 μg/mL and injected either by direct infusion or by flow-injection prior to ESI-MS/MS analysis. Product ion spectra of (de)protonated and sodiated molecules were recorded both in positive and negative modes on Orbitrap instruments under both non-resonant and resonant excitation conditions. Various normalized collision energies (NCE) were applied and the resulting collisional spectra were analyzed.</p><p><strong>Results: </strong>Examination of the resulting collisional spectra clearly revealed that fragmentation of sodiated ion species may produce spectra significantly different from [M + H]⁺ or [M - H]^-. They can be highly informative and result from specific fragmentation mechanisms based on covalent bond cleavages (CBCs) compared to protonated or deprotonated molecules. These specific CBCs involving sodium retention either in product ions or in neutral losses have been investigated and seem to occur when the sodium cation is involved in an ion-ion type interaction within the structure.</p><p><strong>Conclusions: </strong>Overall, we show, using representative examples of biologically relevant metabolites, the benefits of considering MS/MS data generated from sodiated entities, in addition to [M + H]⁺ and [M - H]^- collisional data, to improve metabolite identification. The differentiation of four positional isomers is a striking illustration of the power of fragmentation information obtained with species of the [M - 2H + Na]^- form. Considering the number of metabolites featuring chemical groups capable of interacting with Na⁺, systematic integration of these data into annotation workflows should be considered.</p>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":" ","pages":"e10133"},"PeriodicalIF":1.7,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145022597","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":"An Optimized Method for Extraction and Detection of Polycyclic Aromatic Hydrocarbons in Soil/Sediment—Based on Gas Chromatography–Tandem Mass Spectrometry","authors":"Ling Wen,&nbsp;Chao Ma,&nbsp;Xiaoli Fu,&nbsp;Yulin Qi,&nbsp;Dietrich A. Volmer","doi":"10.1002/rcm.10115","DOIUrl":"10.1002/rcm.10115","url":null,"abstract":"","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 24","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145012520","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":"Chemical Profiling of Chixiaodou Danggui San Using Liquid Chromatography–Tandem Mass Spectrometry With Data Mining Strategy","authors":"Ji Chen,&nbsp;Ting Tan,&nbsp;Yun Luo","doi":"10.1002/rcm.10134","DOIUrl":"10.1002/rcm.10134","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Chixiaodou Danggui San (CDS), composed of Vignae semen (VS) and Angelicae sinensis radix (ASR), has been utilized for the treatment of hemorrhoids in China. However, the chemical profiling of CDS remains insufficiently explored. Therefore, it is necessary to establish an accurate and rapid method for the chemical profiling of CDS.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>The structure elucidation of natural products using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), despite its exceptional capabilities, remains limited due to the complexity of mixtures containing hundreds of compounds. In this study, we utilized the UHPLC-QTOF-MS/MS in conjunction with data mining strategy, incorporating diagnostic fragment ions (DFIs) and neutral loss (NL), for the rapid classification and identification of compounds in CDS.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Consequently, 97 chemical compositions were tentatively characterized, comprising 31 flavonoids, 25 triterpenoid saponins, 11 fatty acids, 10 chlorogenic acids, and 20 others. Out of these, 13 were verified using authentic standards. Twenty-one triterpenoid saponins were tentatively characterized as new compounds, which need to be purified, and were identified by NMR data. It is noteworthy that flavonoids and triterpenoid saponins are exclusive to VS, chlorogenic acid is unique to ASR, while fatty acids and other compounds are present in both VS and ASR.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>Our findings represent a crucial step in elucidating the active compounds in CDS for the treatment of hemorrhoids.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 23","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144998919","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}