{"title":"Intercropping with maize and sorghum-induced saikosaponin accumulation in Bupleurum chinense DC. by liquid chromatography-mass spectrometry-based metabolomics","authors":"Rui Zhang, Xiangchuan Li, Jixu Qu, Doudou Zhang, Linxu Cao, Xuemei Qin, 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}
A. I. Ivanov, A. A. Sysoev, A. N. Konenkov, N. V. Konenkov
{"title":"Modeling of a linear ion trap with driving rectangular waveforms","authors":"A. I. Ivanov, A. A. Sysoev, A. N. Konenkov, N. V. Konenkov","doi":"10.1002/jms.5030","DOIUrl":"10.1002/jms.5030","url":null,"abstract":"<p>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 <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>d</mi>\u0000 </mrow>\u0000 <annotation>$$ d $$</annotation>\u0000 </semantics></math>: one value is taken on interval <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mfenced>\u0000 <mn>0</mn>\u0000 <mi>dT</mi>\u0000 </mfenced>\u0000 </mrow>\u0000 <annotation>$$ left(0, dTright) $$</annotation>\u0000 </semantics></math> and another on <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mfenced>\u0000 <mi>dT</mi>\u0000 <mi>T</mi>\u0000 </mfenced>\u0000 </mrow>\u0000 <annotation>$$ left( dT,Tright) $$</annotation>\u0000 </semantics></math>, where <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>T</mi>\u0000 </mrow>\u0000 <annotation>$$ T $$</annotation>\u0000 </semantics></math> is the RF period. Ion mass scanning is performed by varying the asymmetry parameter <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>d</mi>\u0000 </mrow>\u0000 <annotation>$$ d $$</annotation>\u0000 </semantics></math> 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 <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>m</mi>\u0000 <mo>/</mo>\u0000 <mi>z</mi>\u0000 </mrow>\u0000 <annotation>$$ m/z $$</annotation>\u0000 </semantics></math> on the parameter <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>d</mi>\u0000 </mrow>\u0000 <annotation>$$ d $$</annotation>\u0000 </semantics></math> is <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>m</mi>\u0000 <mo>/</mo>\u0000 <mi>z</mi>\u0000 <mo>~</mo>\u0000 <msup>\u0000 <mi>d</mi>\u0000 <mn>2</mn>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ m/zsim {d}^2 $$</annotation>\u0000 </semantics></math>. The maximum value is about <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>m</mi>\u0000 <mo>/</mo>\u0000 <mi>z</mi>\u0000 <mo>=</mo>\u0000 <mn>30</mn>\u0000 </mrow>\u0000 <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, Anjali Mishra, Sristi Agrawal, Sachin Nashik Sanap, Arpon Biswas, Sarvesh Kumar Verma, 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 C<sub>18</sub> 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><sup>2</sup> > 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}
Abdeen E. Elkhedir, Adil M. Abker, Mohamed Elsadig, Jalaleldeen Khaleel Mohammed, Xiaoyun Xu
{"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, Adil M. Abker, Mohamed Elsadig, Jalaleldeen Khaleel Mohammed, 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}
Lucia Bartella, Fabio Mazzotti, Ines Rosita Talarico, Ilaria Santoro, Leonardo Di Donna
{"title":"Rapid and simultaneous determination of curcuminoids and gingerols in food products containing turmeric and ginger using paper spray mass spectrometry","authors":"Lucia Bartella, Fabio Mazzotti, Ines Rosita Talarico, Ilaria Santoro, 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}
{"title":"Glycoproteomics: Charting new territory in mass spectrometry and glycobiology","authors":"Stacy A. Malaker","doi":"10.1002/jms.5034","DOIUrl":"10.1002/jms.5034","url":null,"abstract":"<p>Glycosylation is an incredibly common and diverse post-translational modification that contributes widely to cellular health and disease. Mass spectrometry is the premier technique to study glycoproteins; however, glycoproteomics has lagged behind traditional proteomics due to the challenges associated with studying glycosylation. For instance, glycans dissociate by collision-based fragmentation, thus necessitating electron-based fragmentation for site-localization. The vast glycan heterogeneity leads to lower overall abundance of each glycopeptide, and often, ion suppression is observed. One of the biggest issues facing glycoproteomics is the lack of reliable software for analysis, which necessitates manual validation and serves as a massive bottleneck in data processing. Here, I will discuss each of these challenges and some ways in which the field is attempting to address them, along with perspectives on how I believe we should move forward.</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":"140897657","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":"Imaging with mass spectrometry: Which ionization technique is best? By Boone M. Prentice","authors":"Boone Prentice","doi":"10.1002/jms.5038","DOIUrl":"https://doi.org/10.1002/jms.5038","url":null,"abstract":"<p>\u0000 \u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5038","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140895199","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}
Estelle Rathahao-Paris, Sarah Abdoun, Alain Paris, Blanche Guillon, Eric Venot, François Fenaille, Karine Adel-Patient, Sandra Alves
{"title":"Innovative direct introduction-ion mobility–mass spectrometry (DI-IM-MS) approach for fast and robust isomer-specific quantification in a complex matrix: Application to 2′-fucosyllactose (2’-FL) in breast milk","authors":"Estelle Rathahao-Paris, Sarah Abdoun, Alain Paris, Blanche Guillon, Eric Venot, François Fenaille, Karine Adel-Patient, Sandra Alves","doi":"10.1002/jms.5026","DOIUrl":"https://doi.org/10.1002/jms.5026","url":null,"abstract":"<p>Identification and specific quantification of isomers in a complex biological matrix by mass spectrometry alone is not an easy task due to their identical chemical formula and therefore their same mass-to-charge ratio (<i>m/z</i>). Here, the potential of direct introduction combined with ion mobility–mass spectrometry (DI-IM-MS) for rapid quantification of isomers as human milk oligosaccharides (HMOs) was investigated. Differences in HMO profiles between various analyzed breast milk samples were highlighted using the single ion mobility monitoring (SIM<sup>2</sup>) acquisition for high ion mobility resolution detection. Furthermore, the Se+ (secretor) or Se− (non-secretor) phenotype could be assigned to breast milk samples studied based on their HMO contents, especially on the response of 2′-fucosyllactose (2’-FL) and lacto-N-fucopentaose I (LNFP I). The possibility of quantifying a specific isomer in breast milk by DI-IM-MS was also investigated. The standard addition method allowed the determination of the 2’-FL despite the presence of other oligosaccharides, including 3-fucosyllactose (3-FL) isomer in breast milk. This proof-of-concept study demonstrated the high potential of such an approach for the rapid and convenient quantification of isomers in complex mixtures.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140639584","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}
Canan Höçük Özkan, Mehmet Atakay, Bekir Salih, Gülay Ertaş
{"title":"In vitro study on the competitive reactions between arsenite and selenite with glutathione","authors":"Canan Höçük Özkan, Mehmet Atakay, Bekir Salih, Gülay Ertaş","doi":"10.1002/jms.5020","DOIUrl":"https://doi.org/10.1002/jms.5020","url":null,"abstract":"<p>Exposure to arsenic can cause various biological effects by increasing the production of reactive oxygen species (ROS). Selenium acts as a beneficial element by regulating ROS and limiting heavy metal uptake and translocation. There are studies on the interactive effects of As and Se in plants, but the antagonistic and synergistic effects of these elements based on their binding to glutathione (GSH) molecules have not been studied yet. In this study, we aimed to investigate the antagonistic or synergistic effects of As and Se on the binding mechanism of Se and As with GSH at pH 3.0, 5.0, or 6.5. The interaction of As and Se in Se(SG)<sub>2</sub> + As(III) or As(SG)<sub>3</sub> + Se(IV) binary systems and As(III) + Se(IV) + GSH ternary system were examined depending on their ratios via liquid chromatography diode array detector/electrospray mass spectrometry (LC-DAD/MS) and liquid chromatography–electrospray ionization–tandem mass spectrometry (LC-ESI-MS/MS). The results showed that the formation of As(GS)<sub>3</sub> was not detected in the As(III) + Se(SG)<sub>2</sub> binary system, indicating that As(III) did not affect the stability of Se(SG)<sub>2</sub> complex antagonistically. However, in the Se(IV) + As(SG)<sub>3</sub> binary system, the addition of Se(IV) to As(SG)<sub>3</sub> affected the stability of As(SG)<sub>3</sub> antagonistically. Se(IV) reacted with GSH, disrupting the As(SG)<sub>3</sub> complex, and consequently, Se(SG)<sub>2</sub> formation was measured using LC-MS/DAD. In the Se(IV) + GSH + As(III) ternary system, Se(SG)<sub>2</sub> formation was detected upon mixing As(III), Se(IV), and GSH. The increase in the concentration of As(III) did not influence the stability of the Se(SG)<sub>2</sub> complex. Additionally, Se(IV) has a higher affinity than As(III) to the GSH, regardless of the pH of the solution. In both binary and ternary systems, the formation of the by-product glutathione trisulfide (GSSSG) was detected using LC-ESI-MS/MS.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140641842","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":"From molecules to visuals: Empowering drug discovery and development with mass spectrometry imaging","authors":"Bingming Chen, Marissa Vavrek, Mark T. Cancilla","doi":"10.1002/jms.5029","DOIUrl":"https://doi.org/10.1002/jms.5029","url":null,"abstract":"<p>Over the past three decades, mass spectrometry imaging (MSI) has emerged as a valuable tool for the spatial localization of drugs and metabolites directly from tissue surfaces without the need for labels. MSI offers molecular specificity, making it increasingly popular in the pharmaceutical industry compared to conventional imaging techniques like quantitative whole-body autoradiography (QWBA) and immunohistochemistry, which are unable to distinguish parent drugs from metabolites. Across the industry, there has been a consistent uptake in the utilization of MSI to investigate drug and metabolite distribution patterns, and the integration of MSI with omics technologies in preclinical investigations. To continue the further adoption of MSI in drug discovery and development, we believe there are two key areas that need to be addressed. First, there is a need for accurate quantification of analytes from MSI distribution studies. Second, there is a need for increased interactions with regulatory agencies for guidance on the utility and incorporation of MSI techniques in regulatory filings. Ongoing efforts are being made to address these areas, and it is hoped that MSI will gain broader utilization within the industry, thereby becoming a critical ingredient in driving drug discovery and development.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140639502","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}