Rapid Communications in Mass Spectrometry最新文献

{"title":"Correction to “The ‘LSVEC problem’ for the Vienna Peedee belemnite carbon isotope-delta scale”","authors":"","doi":"10.1002/rcm.9962","DOIUrl":"10.1002/rcm.9962","url":null,"abstract":"<p>\u0000 <span>Dunn, PJH</span>, <span>Camin, F</span>. <span>The ‘LSVE problem’ for the Vienna Peedee belemnite carbon isotope-delta scale</span>. <i>Rapid Commun Mass Spectrom</i>. <span>2024</span>; <span>38</span>(<span>17</span>):e9841. https://doi.org/10.1002/rcm.9841.\u0000 </p><p>The authors have been made aware of some errors in referencing as well as inclusion of data considered unpublished within Figure 3 of the article entitled “<i>The “LSVEC problem” for the Vienna Peedee belemnite carbon isotope-delta scale</i>” (RCM 28 e9841) [1]. These errors include the following:</p><p>Firstly, the data series named “Assonov et al (2015)” within Figure 3 should not have been included as it is considered unpublished data. This error does not alter the discussion surrounding the assigned isotope delta value of LSVEC within the text linked to the figure. A correct version of the Figure with caption is given here (reference numbering as per the original article):</p><p>The third paragraph of Section 5.4 of the paper (entitled “Proposal 2 – maintain only the VPDB scale and remove LSVEC entirely”) also has incorrect citations in the final parenthesis. This should read “<i>(see e.g. Table 9 of Qi et al</i> [18] <i>and Hélie et al</i> [19],<i>)</i>.” These errors were inadvertently introduced during typesetting and unfortunately not corrected during proofing.</p><p>The authors wish to thank Sergey Assonov for bringing most of these errors to their attention and apologise for any inconvenience caused.</p><p>\u0000 1. <span>P. J. H. Dunn</span> and <span>F. Camin</span>, “ <span>The ‘LSVEC problem’ for the Vienna Peedee belemnite carbon isotope-delta scale</span>,” <i>Rapid Communications in Mass Spectrometry</i>. <span>38</span>, no. <span>17</span> (<span>2024</span>): e9841, https://doi.org/10.1002/rcm.9841.\u0000 </p><p>\u0000 8. <span>T. B. Coplen</span>, <span>W. A. Brand</span>, <span>M. Gehre</span>, et al., “ <span>New Guidelines for δ13C Measurements</span>,” <i>Analytical Chemistry</i> <span>78</span>, no. <span>7</span> (<span>2006</span>): <span>2439</span>–<span>2441</span>, https://doi.org/10.1021/ac052027c.\u0000 </p><p>\u0000 13. <span>P. Ghosh</span>, <span>M. Patecki</span>, <span>M. Rothe</span>, and <span>W. A. Brand</span>, “ <span>Calcite-CO2 mixed into CO2-free air: a new CO2-in-air stable isotope reference material for the VPDB scale</span>,” <i>Rapid Communications in Mass Spectrometry</i>. <span>19</span>, no. <span>8</span> (<span>2005</span>): <span>1097</span>–<span>1119</span>, https://doi.org/10.1002/rcm.1886.\u0000 </p><p>\u0000 14. <span>R. M. Verkouteren</span> and <span>D. B. Klinedinst</span>, <span>Value Assignment and Uncertainty Estimation of Selected Light Stable Isotope Reference Materials: RMs 8543–8545, RMs 8562–8564, and RM 8566</span> (National Institute of Standards and Technology, <span>2004</span>).\u0000 </p><p>\u0000 ","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.9962","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142783594","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":"In-Source Collision-Induced Dissociation (CID) Improves Higher-Energy Collisional Dissociation (HCD)-Dependent Fragmentation of ADP-Ribosyl Peptides","authors":"Taku Kasai,&nbsp;Yuto Nakamura,&nbsp;Masanori Aikawa,&nbsp;Sasha A. Singh","doi":"10.1002/rcm.9961","DOIUrl":"10.1002/rcm.9961","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>ADP-ribosylation is a posttranslational modification whose higher-energy collisional dissociation (HCD) products are dominated by complete or partial modification losses, complicating peptide sequencing and acceptor site localization efforts. We tested whether in-source collision-induced dissociation (CID) performed on a quadrupole-Orbitrap could convert ADPr to the smaller phosphoribose-H₂O derivative to facilitate HCD-dependent peptide sequencing.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>ADP-ribosyl (ADPr) peptides derived from the human macrophage-like cell line THP-1 were analyzed on a quadrupole-Orbitrap. We monitored the dissociation of ADPr (+ 541.061 Da) to phosphoribosyl-H₂O (+ 193.997 Da) peptides while varying the source and high-field asymmetric waveform ion mobility mass spectrometry (FAIMS) compensation voltages. Xcorr and ptmRS were used to evaluate peptide sequencing and acceptor site confidence, respectively. Phosphoribosyl-H₂O acceptor sites were compared with those determined by electron-transfer higher-energy collision dissociation (EThcD), performed on a quadrupole-ion trap-Orbitrap.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>In-source CID of ADPr peptides to their phosphoribosyl-H₂O derivatives increased with increasing source voltage (up to 50 V), as judged by monitoring the corresponding modification loss ([adenosine monophosphate/AMP]⁺) and the number of identified phosphoribosyl-H₂O peptide identifications. The average Xcorr increased from 1.36 (ADPr) to 2.26 (phosphoribosyl-H₂O), similar to that achieved with EThcD for ADPr peptides (2.29). The number of high-confidence acceptor sites (&gt; 95%) also increased, from 31% (ADPr) to 70% (phosphoribosyl-H₂O), which was comparable to EThcD (70%).</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>In-source CID converts ADP-ribosyl to phosphoribosyl-H₂O peptides that are more amenable to HCD-dependent peptide sequencing, providing an alternative method for acceptor site determination when ETD-based methods are not available.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11617611/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778924","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":"Assessment of Serum Metabolism and Eicosanoid Profiling in Pediatric Asthma and Bronchiolitis via Liquid Chromatography-Mass Spectrometry","authors":"Xiao-huan Gao,&nbsp;Tian-lu Yin,&nbsp;Yan Li,&nbsp;Su-fang Shi,&nbsp;Feng-li Liu,&nbsp;Miao-jing Li,&nbsp;Rui-xin Liu,&nbsp;Qing Liu,&nbsp;Yan-li Xu","doi":"10.1002/rcm.9955","DOIUrl":"https://doi.org/10.1002/rcm.9955","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Background</h3>\u0000 \u0000 <p>Asthma, a prevalent chronic inflammatory respiratory disease among children, was the focus of this study. Serum metabolism profiles were examined in patients diagnosed with both asthma and bronchiolitis by using ultra-high performance liquid chromatography-mass spectrometry.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, the serum samples from three distinct groups—comprising patients diagnosed with asthma, bronchiolitis, and a healthy control group—underwent comprehensive non-targeted metabolomics analysis and targeted eicosanoid profiling.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Through both univariate and multivariate analyses, significant associations were observed between the pathophysiology of both asthma and bronchiolitis and aberrations in the metabolism of polyunsaturated fatty acids, amino acids, purines, and pathways involving cyclooxygenases and lipoxygenases, indicative of inflammatory processes and immune responses. Furthermore, metabolic changes in phosphatidylethanolamine, saturated and monounsaturated fatty acids, and bile acids were observed in the asthma group. Bronchiolitis was distinguished by disruptions in acyl carnitine and phosphatidylcholine metabolism.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This study offers a new perspective on understanding the interplay of pathogenic mechanisms underlying both asthma and bronchiolitis. Its findings are significant for enhancing the diagnostic and therapeutic strategies tailored to asthma stemming from bronchiolitis.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762362","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":"Electron Transfer Dissociation of Alkali-Cationized Phosphatidylcholines Allows Easy Double Bonds and sn-1/sn-2 Localizations","authors":"John Carlos,&nbsp;Clarisse Gosset-Erard,&nbsp;Jean-Yves Salpin,&nbsp;Salomé Poyer","doi":"10.1002/rcm.9956","DOIUrl":"https://doi.org/10.1002/rcm.9956","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The emergence of new mass spectrometry (MS) dissociation methods has highlighted lipid isomers as new biomarkers. Only a few commercial methods without derivatization are available to characterize phosphatidylcholines (PCs) at the isomeric level. We propose to use electron transfer dissociation (ETD) as a method to determine the position of both double bonds and stereo numbering (<i>sn</i>) on glycerol for PC species.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Doubly charged PCs were analyzed using alkali salts to promote the formation of [PC + 2Alk]²⁺ species. ETD-MS² experiments were performed using a quadrupole ion trap mass spectrometer with an ESI source to annotate <i>sn</i>-positions. ETD-CID-MS³ experiments were then done on ETnoD [M + 2Alk]^+• or [M + 2Alk−N(CH₃)₃]^+• species to localize double bond positions. Density functional theory (DFT) calculations and cyclic ion mobility spectrometry c-IMS-MS/MS experiments were used to support fragmentation assumptions.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>ETD-MS² experiments exhibit a systematic <i>sn</i>-2 favorable cleavage, allowing <i>sn</i>-positioning through a radical cation-driven mechanism supported by DFT calculations. This behavior contrasts with CID experiments, in which the initial positioning of alkali cations influences ester bond cleavage, as shown by c-IMS-MS/MS experiments. The dissociation process studied for ETD-CID-MS³ experiments on 10 different PC isomers allowed us to localize double bonds for either monounsaturated or polyunsaturated species.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The dissociation rules established for ETD-MS² and ETD-CID-MS³ experiments on PC isomers enable their annotation at the isomeric level without instrumental modification or complex sample preparation. This method could be easily coupled to LC separation using post-column introduction of an alkali salt for complex mixture analysis.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762107","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":"Detection and Identification of New Chlorphenesin Carbamate Metabolites in Human Urine and Metabolomic Characterization Using Liquid Chromatography-Q Exactive-HF-Orbitrap-Mass Spectrometry","authors":"Wennuo Xu,&nbsp;Bing Niu,&nbsp;Zhongquan Li,&nbsp;Yue Zhuo,&nbsp;Siyan Xu,&nbsp;Bing Liu,&nbsp;Xiaojun Deng","doi":"10.1002/rcm.9959","DOIUrl":"https://doi.org/10.1002/rcm.9959","url":null,"abstract":"<div>\u0000 \u0000 <p>Chlorphenesin carbamate is a skeletal muscle relaxant, and one of its metabolites is 4-chlorophenoxyacetic acid (4-CPA), which is included on the Prohibited List of the World Anti-Doping Agency (WADA). The non-prohibited substance, chlorphenesin carbamate, as a potential source of 4-CPA, needs to be identified more strongly in doping control protocols. In this paper, the metabolism of chlorphenesin carbamate in human urine was studied. Ten volunteers were recruited to take chlorphenesin carbamate tablets orally, and urine samples were collected before and after being tested. The urine samples were detected by liquid chromatography-Q Exactive HF orbitrap mass spectrometry (LC-Q Exactive HF-MS) in full MS and full MS-ddMS² scanning modes. Based on accurate molecular formulae determination and fragmentation pattern analysis by mass spectrometry, a total of 29 chlorphenesin carbamate metabolites were found, comprising 18 newly identified metabolites and 11 previously reported metabolites. There were five potential metabolic processes listed: hydroxylation, amide hydrolysis, C-oxidation, O-glucuronidation, sulfation, and their combinations. Chlorphenesin carbamate and the 29 metabolites were compared for their detection windows, and the findings indicated that the two recently reported metabolites, M9 and M10, had longer detection windows than the metabolites documented by the WADA. These metabolites are anticipated to be long-lasting biomarkers for the detection of chlorphenesin carbamate intake. By analyzing the results of metabolomic profiling, it was found that the metabolites with significant changes were mainly related to histidine metabolism and β-alanine metabolism pathways. This paper provides a comprehensive report on the metabolic profile of urinary chlorphenesin carbamate and reveals a point of view the changes in the metabolic in the human body, which is conducive to supporting the detection of chlorphenesin carbamate and meclofenoxate for doping control, as well as a better understanding of the mechanism of action of chlorphenesin carbamate as a drug.</p>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762359","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":"Cupressus torulosa, a Source of Antioxidant Polyphenols: An Analytical and Pharmacological Study","authors":"Radhika Khanna,&nbsp;H. R. Chitme,&nbsp;Khushaboo Bhadoriya,&nbsp;V. K. Varshney","doi":"10.1002/rcm.9945","DOIUrl":"https://doi.org/10.1002/rcm.9945","url":null,"abstract":"<div>\u0000 <section>\u0000 <h3> Introduction</h3>\u0000 <p><i>Cupressus torulosa</i> (family Cupressaceae), widely distributed in the northwestern Himalayan region of India, is a coniferous aromatic tree traditionally used for its aerial parts. Its needles are renowned for their anti-inflammatory, anticonvulsant, antimicrobial, and wound-healing properties. Antioxidants from this plant are vital in combating oxidative stress, which are implicated in these diseases.</p>\u0000 </section> \u0000 <section>\u0000 <h3> Methods</h3>\u0000 <p>This study employed a range of methods, including in vitro, in vivo, and ex vivo assays; biochemical estimations such as Total Phenolics Content and Total Flavonoids Content; and UPLC-QTOF-MS analysis, to evaluate the antioxidant potential of <i>Cupressus torulosa</i> needles.</p>\u0000 </section>\u0000 <section>\u0000 <h3> Results</h3>\u0000 <p>Initial screenings demonstrated promising antioxidant activity of 25% aqueous methanol extract of the needles, with SGOT and SGPT values of 55.28±57.07 and 52.27±19.50 IU/L, respectively, when compared to the positive control glibenclamide. Fractionation of the extract into ethyl acetate and butanol fractions revealed that the ethyl acetate fraction showed notable activity, with an EC50 value of 85.6 μg/mL in the DPPH assay, indicating effective free radical scavenging and reduced oxidative damage. UPLC-QTOF-MS characterization of ethyl acetate fraction in negative ion mode identified 34 metabolites, including 10 key antioxidant compounds.</p>\u0000 </section> \u0000 <section>\u0000 <h3> Conclusion</h3>\u0000 <p>These findings underscore <i>C. torulosa’s</i> potential as a source of bioactive antioxidants, highlighting its value for pharmaceutical and nutraceutical applications. The research provides a foundation for further isolation, characterization, and clinical testing of these compounds, enhancing our understanding of natural antioxidants in addressing oxidative stress-related conditions.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764065","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":"Creation of Gas-Phase Organo-Uranium Species by Removal of “yl” Oxo Ligands From UO22+ Carboxylate Precursor Ions","authors":"Samuel J. Lenze,&nbsp;Justin Terhorst,&nbsp;Amina Ihabi,&nbsp;Theodore Corcovilos,&nbsp;Michael J. van Stipdonk","doi":"10.1002/rcm.9954","DOIUrl":"https://doi.org/10.1002/rcm.9954","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>These experiments were conducted to measure the diversity of organo-U (IV) and U (III) ions created using multiple-stage tandem MS and collision-induced dissociation of halogen-substituted U^VIO₂-phenide complexes [UO₂(C₆H₃FX)]⁺, X = Cl, Br, or I.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Samples of UO₂(O₂C-C₆H₃FX)₂ were prepared by digesting UO₃ with appropriate halogen-substituted carboxylic acids in deionized water. Solutions for ESI were created by diluting the digested sample in 50:50 H₂O/CH₃OH. Precursor ions for multiple-stage tandem MS were generated by electrospray ionization (ESI). Multiple-stage collision-induced dissociation (He collision gas) in a linear quadrupole ion trap mass spectrometer was used to prepare species such as [U^IVFX(C≡CH)]⁺ and U^IIIF(C≡CH)]⁺ for subsequent study of ion-molecule reactions with adventitious neutrals in the ion trap.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>Multiple-stage CID of the [UO₂(C₆H₃FX)]⁺, X = Cl, Br, or I, complexes caused removal of both “yl” oxo ligands from of the UO₂²⁺ moiety to create ions such as [U^IVFX(C≡CH)]⁺ and [U^IIIFX]⁺. For [U^IVFXC≡CH]⁺ and [U^IIIFC≡CH]⁺ products, hydrolysis to generate [U^IVFX (OH)]⁺ and [U^IIIF (OH)]⁺, with concomitant loss of HC≡CH, was observed. CID of [UO₂(C₆H₃FBr)]⁺ and [UO₂(C₆H₃FI)]⁺ caused reductive elimination of the respective halogen radicals to generate interesting organo-U (III) species such as [U^IIIF(C≡CH)]⁺ and [U^IIIC₂]⁺.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>The use of “preparative” tandem mass spectrometry and a suite of halogen substituted benzoic acid ligands can be used to remove both oxo ligands of UO₂²⁺ and generate a group of homologous organo-U (IV) and organo-U (III) ions for studies of intrinsic reactivity.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762364","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 Simple Method for Triple Stable Isotope Analysis of Cellulose, Sugar, and Bulk Organic Matter—Advances and Limitations","authors":"Matthias Saurer,&nbsp;Manuela Oettli,&nbsp;Marco M. Lehmann","doi":"10.1002/rcm.9957","DOIUrl":"https://doi.org/10.1002/rcm.9957","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Determining several isotope ratios in one analysis multiplies the information that can be retrieved from a sample in a cost-efficient way. The stable isotope ratios of hydrogen (δ²H), carbon (δ¹³C), and oxygen (δ¹⁸O) in organic compounds are highly relevant due to their complimentary hydroclimatic and physiological signals. Different types of organic material reflect different processes and integration times, like short term in leaf sugars and long term in tree ring cellulose, but currently, no simple method exists for their triple isotope analysis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Here, we present a method that enables the isotopic analyses of the three elements H, C, and O in one run and is applicable to different types of carbohydrates and bulk organic matter. We discuss all steps required from water vapor equilibration necessary for obtaining reliable δ²H values of carbon-bound H to high-temperature conversion (HTC) of the sample to CO and H₂ and to the mass-spectrometric isotope-ratio analysis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>We show that reliable triple isotope analysis is possible for a large range of samples, although it results in some reduction of precision compared to individual isotope analysis. Important considerations are the equilibration procedure, the type of autosampler, selection of HTC reactor, the influence of nitrogen in the sample, the verification of δ¹³C values obtained by HTC versus combustion, and the selection of reference materials.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>By presenting a relatively simple triple-isotope method, we promote the use of multi-isotope studies in environmental sciences, which helps in addressing many important climate and ecological research challenges that we face today.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/rcm.9957","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762452","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":"Analysis of Sulfate Compounds From Sanguisorbae Radix and Its Major Metabolites in Rats by UPLC-MS/MS and Molecular Docking","authors":"Qing Wang,&nbsp;Zhipeng Huo,&nbsp;Bingjing Han,&nbsp;Yujing Sun,&nbsp;Lei Lei,&nbsp;Weitong Xu,&nbsp;Zhaohui Song,&nbsp;Yi He","doi":"10.1002/rcm.9947","DOIUrl":"https://doi.org/10.1002/rcm.9947","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>Sanguisorbae Radix that mainly contains tannins and phenolic compounds has been widely used as a traditional Chinese medicine for treating hemafecia, hemorrhoids metrorrhagia and metrostaxis in clinics. However, there is no report about the sulfate phenolic compounds in Sanguisorbae Radix.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>Extraction of Sanguisorbae Radix was separated and purified by polyamide resin and octadecyl silane-bonded silica, which were analyzed by HPLC-IT-TOF/MS. Analysis of rat plasma and urine samples using UPLC-Q-TOF/MS. Finally, the newly discovered sulfate esters in Sanguisorbae Radix were investigated by molecular docking to find out the linkage and the possible mechanism to psoriasis.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>The chemical structures of methyl-3-O-methylgallate-5-O-sulfate and methyl-3-O-methylgallate were elucidated by the spectral data of HRESIMS and NMR. In addition, 6 sulfate compounds were rapidly identified in Sanguisorbae Radix for the first time, among which 3 sulfate compounds were new natural products. Sixteen prototypes and 11 metabolites were found in rat plasma and urine samples, including 6 sulfate phenolic compounds, and their metabolic pathways in vivo were inferred. Molecular docking technique was used to validate the binding activity of methyl-3-O-methylgallate-5-O-sulfate to psoriasis-related target proteins.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusions</h3>\u0000 \u0000 <p>In this study, sulfate phenolic compounds with high content in Sanguisorbae Radix and biological samples were isolated and characterized by modern spectroscopic techniques, which may provide a theoretical basis for the study of the pharmacological activity and quality control of Sanguisorbae Radix and development of sulfate drugs with a similar structure.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142762451","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":"Insights Into the Composition and Antibacterial Activity of Different Parts of Alpinia katsumadai Hayata Based on HS-SPME-GC-MS and HS-GC-IMS","authors":"Jiaxuan Chen,&nbsp;Xue Chen,&nbsp;Yang Zhang,&nbsp;Jingyi Xie,&nbsp;Xuejuan Li,&nbsp;Xuehao Sun,&nbsp;Jiaxin Yin,&nbsp;Songtao Bie,&nbsp;Xinbo Song,&nbsp;Heshui Yu,&nbsp;Zheng Li","doi":"10.1002/rcm.9949","DOIUrl":"10.1002/rcm.9949","url":null,"abstract":"<div>\u0000 \u0000 \u0000 <section>\u0000 \u0000 <h3> Rationale</h3>\u0000 \u0000 <p>The volatile organic compounds (VOCs) of <i>Alpinia katsumadai</i> Hayata (AKH) play a key role in determining its effects such as organoleptic properties, medicinal properties, and consumer preferences. The nonmedicinal parts (roots, fibrous roots, stems, leaves, and shells) in AKH are also rich in VOCs and different degrees of antibacterial activity. Therefore, it is important to comprehensively characterize the VOCs in different parts of AKH and learn about their potential antimicrobial abilities.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Methods</h3>\u0000 \u0000 <p>In this study, headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) and headspace solid-phase microextraction gas chromatography–mass spectrometry (HS-SPME-GC-MS) were used to comprehensively investigate the compositional characteristics and differences of roots, fibrous roots, stems, leaves, shells, and seeds in AKH. Multivariate statistical analysis was used to determine the differential VOCs in different parts of AKH. The inhibition zone diameter method was used to compare the antibacterial ability of different parts.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Results</h3>\u0000 \u0000 <p>HS-GC-IMS and HS-SPME-GC-MS analyses identified 67 and 125 VOCs, respectively. Multivariate statistical analysis showed the differences in the six parts is obvious. Compounds such as (<i>E</i>)-2-heptenal and thymol were selected as potential VOCs to distinguish six sites of AKH. In general, the inhibition effect of the volatile oils from shell and root on the two colonies was better, and the volatile oils of the four parts of AKH have better inhibitory effect on <i>Staphylococcus aureus</i>.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> Conclusion</h3>\u0000 \u0000 <p>This research conducted a comprehensive analysis of the fundamental volatile components in AKH. It subsequently elucidated the distinctions and specificities in different parts. The antibacterial effect of volatile oil in different parts was further compared, which was conducive to finding alternative parts for seeds in some active aspects, and the utilization of AKH was more sufficient.</p>\u0000 </section>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 3","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142737963","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}