Journal of Mass Spectrometry最新文献

{"title":"Determination of vancomycin and meropenem in serum and synovial fluid of patients with prosthetic joint infections using UPLC–MS/MS","authors":"Jiawei He,&nbsp;Jing Wang,&nbsp;Li Cao,&nbsp;Xiaogang Zhang,&nbsp;Guoqing Li,&nbsp;Boyong Xu,&nbsp;Baochao Ji,&nbsp;Jun Zhao,&nbsp;Junjie Huang,&nbsp;Jianhua Yang","doi":"10.1002/jms.5041","DOIUrl":"10.1002/jms.5041","url":null,"abstract":"<p>Numerous studies have suggested that intra-articular administration of antibiotics following primary revision surgery may be one of the methods for treating prosthetic joint infection (PJI). Vancomycin and meropenem are the two most commonly used antibiotics for local application. Determining the concentrations of vancomycin and meropenem in the serum and synovial fluid of patients with PJI plays a significant role in further optimizing local medication schemes and effectively eradicating biofilm infections. This study aimed to establish a rapid, sensitive, and accurate ultra-performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) method for determining the concentrations of vancomycin and meropenem in human serum and synovial fluid. Serum samples were processed using acetonitrile precipitation of proteins and dichloromethane extraction, while synovial fluid samples were diluted before analysis. Chromatographic separation was achieved in 6 min on a Waters Acquity UPLC BEH C18 column, with the mobile phase consisting of 0.1% formic acid in water (solvent A) and acetonitrile (solvent B). Quantification was carried out using a Waters XEVO TQD triple quadrupole mass spectrometer with an electrospray ionization (ESI) source in positive ion mode. The multiple reaction monitoring (MRM) mode was employed to detect the following quantifier ion transitions: 717.95–99.97 (norvancomycin), 725.90–100.04 (vancomycin), 384.16–67.99 (meropenem). The method validation conformed to the guidelines of the FDA and the Chinese Pharmacopoeia. The method demonstrated good linearity within the range of 0.5–50 μg/ml for serum and 0.5–100 μg/ml for synovial fluid. Selectivity, intra-day and inter-day precision and accuracy, extraction recovery, matrix effect, and stability validation results all met the required standards. This method has been successfully applied in the pharmacokinetic/pharmacodynamic (PK/PD) studies of patients with PJI.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140945197","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 modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics","authors":"Stepan Stepanovic,&nbsp;Lysi Ekmekciu,&nbsp;Bandar Alghanem,&nbsp;Gérard Hopfgartner","doi":"10.1002/jms.5039","DOIUrl":"10.1002/jms.5039","url":null,"abstract":"<p>Utilizing a data-driven approach, this study investigates modifier effects on compensation voltage in differential mobility spectrometry–mass spectrometry (DMS-MS) for metabolites and peptides. Our analysis uncovers specific factors causing signal suppression in small molecules and pinpoints both signal suppression mechanisms and the analytes involved. In peptides, machine learning models discern a relationship between molecular weight, topological polar surface area, peptide charge, and proton transfer-induced signal suppression. The models exhibit robust performance, offering valuable insights for the application of DMS to metabolites and tryptic peptides analysis by DMS-MS.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5039","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140922432","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":"Direct sub-atmospheric pressure ionization mass spectrometry: Evaporation/sublimation-driven ionization is amazing, fundamentally, and practically","authors":"Sarah Trimpin,&nbsp;Ellen D. Inutan,&nbsp;Vincent S. Pagnotti,&nbsp;Santosh Karki,&nbsp;Darrell D. Marshall,&nbsp;Khoa Hoang,&nbsp;Beixi Wang,&nbsp;Christopher B. Lietz,&nbsp;Alicia L. Richards,&nbsp;Frank S. Yenchick,&nbsp;Chuping Lee,&nbsp;I-Chung Lu,&nbsp;Madeleine Fenner,&nbsp;Sara Madarshahian,&nbsp;Sarah Saylor,&nbsp;Nicolas D. Chubatyi,&nbsp;Teresa Zimmerman,&nbsp;Abigail Moreno-Pedraza,&nbsp;Tongwen Wang,&nbsp;Adetoun Adeniji-Adele,&nbsp;Anil K. Meher,&nbsp;Hasini Madagedara,&nbsp;Zachary Owczarzak,&nbsp;Ahmed Musavi,&nbsp;Tamara L. Hendrickson,&nbsp;Patricia M. Peacock,&nbsp;John W. Tomsho,&nbsp;Barbara S. Larsen,&nbsp;Laszlo Prokai,&nbsp;Vladimir Shulaev,&nbsp;Milan Pophristic,&nbsp;Charles N. McEwen","doi":"10.1002/jms.5018","DOIUrl":"10.1002/jms.5018","url":null,"abstract":"<p>This paper covers direct sub-atmospheric pressure ionization mass spectrometry (MS). The discovery, applications, and mechanistic aspects of novel ionization processes for use in MS that are not based on the high-energy input from voltage, laser, and/or high temperature but on sublimation/evaporation within a region linking a higher to lower pressure and modulated by heat and collisions, are discussed, including how this new reality has guided a series of discoveries, instrument developments, and commercialization. A research focus, inter alia, is on how best to understand, improve, and use these novel ionization processes, which convert volatile and nonvolatile compounds from solids (sublimation) or liquids (evaporation) into gas-phase ions for analysis by MS providing reproducible, accurate, sensitive, and prompt results. Our perception on how these unprecedented versus traditional ionization processes/methods relate to each other, how they can be made to coexist on the same mass spectrometer, and an outlook on new and expanded applications (e.g., clinical, portable, fast, safe, and autonomous) is presented, and is based on ST's Opening lecture presentation at the Nordic Mass spectrometry Conference, Geilo, Norway, January 2023. Focus will be on matrix-assisted ionization (MAI) and solvent-assisted ionization (SAI) MS covering the period from 2010 to 2023; a potential paradigm shift in the making.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140911562","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":"CCSfind: A tool for chemically informed LC-IM-MS database building","authors":"Sangeeta Kumari,&nbsp;Tim Causon","doi":"10.1002/jms.5040","DOIUrl":"10.1002/jms.5040","url":null,"abstract":"<p>In addition to providing critical knowledge of the accurate mass of ions, ion mobility-mass spectrometry (IM-MS) delivers complementary data relating to the conformation and size of ions in the form of an ion mobility spectrum and derived parameters, namely, the ion's mobility (<i>K</i>) and the IM-derived collision cross section (<i>CCS</i>). However, the maximum amount of information obtained in IM-MS measurements is not currently transferred into analytical databases including the full mobility spectra (<i>CCS</i> distributions) as well as capturing of additional ion species (e.g., adducts) into the same compound entry. We introduce CCSfind, a new tool for building comprehensive databases from experimental IM-MS measurements of small molecules. CCSfind allows predicted ion species to be chosen for input chemical formulae, which are then targeted by CCSfind after parsing open source mzML input files to provide a unified set of results within a single data processing step. CCSfind can handle both chromatographically separated isomers and IM separation of isomeric ions (e.g., “protomers” or conformers of the same ion species) with simple user control over the output for new database entries in SQL format. Files of up to 1 GB can be processed in less than 2 min on a desktop computer with 32 GB RAM with computational time scaling linearly with the size of the input mzML file or the number of input molecular formulae. Results are manually reviewed, annotated with experimental settings, before committing the database where the full dataset can be retrieved.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5040","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140911307","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-Electrospray source Hydrogen/Deuterium exchange coupled to multistage fragmentation for the investigation of the protonation and fragmentation pathways of gas phase ions","authors":"Yury Kostyukevich,&nbsp;Sergey Osipenko,&nbsp;Liudmila Borisova,&nbsp;Albert Kireev","doi":"10.1002/jms.5032","DOIUrl":"10.1002/jms.5032","url":null,"abstract":"<p>Identification of molecules in complex natural matrices relies on matching the fragmentation spectra of ions under investigation and the spectra acquired for the corresponding analytical standards. Currently, there are many databases of experimentally measured tandem mass spectrometry spectra (such as NIST, MzCloud, and Metlin), and considerable progress has been made in the development of software for predicting tandem mass spectrometry fragments in silico using combinatorial, machine learning, and quantum chemistry approaches (such as MetFrag, CFM-ID, and QCxMS). However, the electrospray ionization molecules can be ionized at different sites (protonated or deprotonated), and the fragmentation spectra of such ions are different. Here, we are using the combination of the in-ESI source hydrogen/deuterium exchange reaction and MSⁿ fragmentation for the investigation of the fragmentation pathways for different protomers of organic molecules. It is shown that the distribution of the deuterium in the fragment ions reflects the presence of different protomers. For several molecules, the distribution of deuterium was traced up to the MS⁵ level of fragmentation revealing many unusual and unexpected effects. For example, we investigated the loss of HF from the ciprofloxacin and norfloxacin ions and observed that for ions protonated at –COOH group, the eliminating hydrogen always comes from –NH group. When ions are protonated at another site, the elimination of hydrogen with a probability of 30% occurs from the –NH group, and with a probability of 70%, it originates from other sites on the molecule. Such effects were not described previously. Quantum chemical simulation was used for the verification of the protonated structures and simulation of the corresponding fragmentation spectra.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140911564","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":"Intercropping with maize and sorghum-induced saikosaponin accumulation in Bupleurum chinense DC. by liquid chromatography-mass spectrometry-based metabolomics","authors":"Rui Zhang,&nbsp;Xiangchuan Li,&nbsp;Jixu Qu,&nbsp;Doudou Zhang,&nbsp;Linxu Cao,&nbsp;Xuemei Qin,&nbsp;Zhenyu Li","doi":"10.1002/jms.5035","DOIUrl":"10.1002/jms.5035","url":null,"abstract":"<p>Bupleuri Radix is an important medicinal plant, which has been used in China and other Asian countries for thousands of years. Cultivated <i>Bupleurum chinense</i> DC. (<i>B. chinense</i>) is the main commodity of Bupleuri Radix. The benefits of intercropping with various crops for <i>B. chinense</i> have been recognized; however, the influence of intercropping on the chemical composition of <i>B. chinense</i> is still unclear yet. In this study, intercropping with sorghum and maize exhibited little effect on the root length, root diameter, and single root mass of <i>B. chinense</i>. Only the intercropping with sorghum increased the root length of <i>B. chinense</i> slightly compared to the monocropping. In addition, 200 compounds were identified by UHPLC-Q-TOF-MS, and metabolomic combined with the Venn diagram and heatmap analysis showed apparent separation between the intercropped and monocropped <i>B. chinense</i> samples. Intercropping with sorghum and maize could both increase the saikosaponins, fatty acyls, and organic acids in <i>B. chinense</i> while decreasing the phospholipids. The influence of intercropping on the saikosaponin biosynthesis was probably related with the light intensity and hormone levels in <i>B. chinense</i>. Moreover, we found intercropping increased the anti-inflammatory activity of <i>B. chinense</i>. This study provides a scientific reference for the beneficial effect of intercropping mode of <i>B. chinense</i>.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897672","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":"Modeling of a linear ion trap with driving rectangular waveforms","authors":"A. I. Ivanov,&nbsp;A. A. Sysoev,&nbsp;A. N. Konenkov,&nbsp;N. V. Konenkov","doi":"10.1002/jms.5030","DOIUrl":"10.1002/jms.5030","url":null,"abstract":"&lt;p&gt;We consider the operation of a digital linear ion trap with resonant radial ejection. A sequence of rectangular voltage pulses with a dipole resonance signal is applied to the trap electrodes. The periodic waveform is piecewise constant, has zero mean, and is determined by an asymmetry parameter &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;d&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ d $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;: one value is taken on interval &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfenced&gt;\u0000 &lt;mn&gt;0&lt;/mn&gt;\u0000 &lt;mi&gt;dT&lt;/mi&gt;\u0000 &lt;/mfenced&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left(0, dTright) $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and another on &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mfenced&gt;\u0000 &lt;mi&gt;dT&lt;/mi&gt;\u0000 &lt;mi&gt;T&lt;/mi&gt;\u0000 &lt;/mfenced&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ left( dT,Tright) $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, where &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;T&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ T $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; is the RF period. Ion mass scanning is performed by varying the asymmetry parameter &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;d&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ d $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; and amplitude of the negative pulse part with time. The ion oscillation frequencies and acceptance of the linear trap are calculated. The dependence of the ion mass to charge ratio &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;m&lt;/mi&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mi&gt;z&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ m/z $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; on the parameter &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;d&lt;/mi&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ d $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; is &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;m&lt;/mi&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mi&gt;z&lt;/mi&gt;\u0000 &lt;mo&gt;~&lt;/mo&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;d&lt;/mi&gt;\u0000 &lt;mn&gt;2&lt;/mn&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotation&gt;$$ m/zsim {d}^2 $$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. The maximum value is about &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;m&lt;/mi&gt;\u0000 &lt;mo&gt;/&lt;/mo&gt;\u0000 &lt;mi&gt;z&lt;/mi&gt;\u0000 &lt;mo&gt;=&lt;/mo&gt;\u0000 &lt;mn&gt;30&lt;/mn&gt;\u0000 &lt;/mrow&gt;\u0000 &lt;annotatio","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897601","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":"Codetermination of antimicrobial agents in rabbit tear fluid using LC–MS/MS assay: Insights into ocular pharmacokinetic study","authors":"Amol Chhatrapati Bisen,&nbsp;Anjali Mishra,&nbsp;Sristi Agrawal,&nbsp;Sachin Nashik Sanap,&nbsp;Arpon Biswas,&nbsp;Sarvesh Kumar Verma,&nbsp;Rabi Sankar Bhatta","doi":"10.1002/jms.5031","DOIUrl":"10.1002/jms.5031","url":null,"abstract":"<p>Managing ocular microbial infections typically requires pharmacotherapy using antibiotic eye drops, such as moxifloxacin hydrochloride (MFX), combined with an antifungal agent like amphotericin B (AB). We carried out and validated an LC–MS/MS assay to quantify these compounds in rabbit tear fluid in order to look into the pharmacokinetics of these two drugs. We employed a protein precipitation technique for the extraction of drugs under examination. A Waters Symmetry C₁₈ column was used to separate the analytes and internal standard. The composition of the mobile phase was like (A) 0.1% v/v formic acid in water and (B) methanol. The detection of MFX and AB was accomplished through the utilization of positive ion electrospray ionization under multiple reaction monitoring mode. The linearity curves for both analytes exhibited an acceptable trendline across a concentration range of 2.34–300 ng/mL for MFX and 7.81–1000 ng/mL for AB in surrogate rabbit tear fluid. The lower limit of quantitation for MFX was 2.34 ng/mL, while for AB, it was 7.81 ng/mL. The approach was strictly validated, encompassing tests of selectivity, linearity (with <i>r</i>² &gt; 0.99), precision, accuracy, matrix effects, and stability. Consequently, we employed this method to evaluate the pharmacokinetics profiles of MFX and AB in rabbit tear fluid following single topical doses.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897467","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":"Identification, structure elucidation, and isomer differentiation of phenolic compounds of Chinese pepper cultivars by UPLC-ESI-Q-TOF-MS and their antioxidant activity","authors":"Abdeen E. Elkhedir,&nbsp;Adil M. Abker,&nbsp;Mohamed Elsadig,&nbsp;Jalaleldeen Khaleel Mohammed,&nbsp;Xiaoyun Xu","doi":"10.1002/jms.5033","DOIUrl":"10.1002/jms.5033","url":null,"abstract":"<p>A total of 43 compounds, including phenolic acids, flavonoids, lignans, and diterpene, were identified and characterized using UPLC-ESI-Q-TOF-MS coupled with UNIFI software. The identified flavonoids were mostly isomers of luteolin, apigenin, and quercetin, which were elucidated and distinguished for the first time in pepper cultivars. The use of multivariate data analytics for sample discrimination revealed that luteolin derivatives played the most important role in differentiating pepper cultivars. The content of phenolic acids and flavonoids in immature green peppers was generally higher than that of mature red peppers. The pepper extracts possessed significant antioxidant activities, and the antioxidant activities correlated well with phenolic contents and their molecular structure. In conclusion, the findings expand our understanding of the phytochemical components of the Chinese pepper genotype at two maturity stages. Moreover, a UPLC-ESI-Q-TOF-MS in negative ionization mode rapid methods for characterization and isomers differentiation was described.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897662","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":"Rapid and simultaneous determination of curcuminoids and gingerols in food products containing turmeric and ginger using paper spray mass spectrometry","authors":"Lucia Bartella,&nbsp;Fabio Mazzotti,&nbsp;Ines Rosita Talarico,&nbsp;Ilaria Santoro,&nbsp;Leonardo Di Donna","doi":"10.1002/jms.5036","DOIUrl":"10.1002/jms.5036","url":null,"abstract":"<p>Turmeric and ginger are extensively employed as functional ingredients due to their high content of curcuminoids and gingerols, considered the key bioactive compounds found in these roots. In this study, we present an innovative and fast method for the assay of curcuminoids and gingerols in different foods containing the two spices, with the aim of monitoring the quality of products from a nutraceutical perspective. The proposed approach is based on paper spray tandem mass spectrometry coupled with the use of a labeled internal standard, which has permitted to achieve the best results in terms of specificity and accuracy. All the calculated analytical parameters were satisfactory; accuracy values are around 100% for all spiked samples and the precision data result lower than 15%. The protocol was applied to several real samples, and to demonstrate its robustness and reliability, the results were compared to those arising from the common liquid chromatographic method.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140897728","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}