European journal of mass spectrometry (Chichester, England)最新文献

{"title":"High-speed imaging-based evidence for scarce microdroplet interactions in dual-spray ionization systems.","authors":"Xing-Bo Wang, Ochir Ochirov, Noor Hidayat Abu Bakar, Pawel L Urban","doi":"10.1177/14690667261497251","DOIUrl":"https://doi.org/10.1177/14690667261497251","url":null,"abstract":"<p><p>While electrospray ionization is a prominent ionization technique in mass spectrometry, a number of other atmospheric pressure ionization techniques have also been developed. Some of them use two sprayers. For example, in extractive electrospray ionization, one sprayer is used to produce charged droplets, while the second sprayer is used to deliver sample droplets. Some insights on the microdroplet interactions were previously obtained by phase Doppler anemometry. Here, we used a high-end high-speed camera to directly visualize the interactions between microdroplets in dual-spray systems. Various (electro)spray arrangements were tested, including: positive-neutral, positive-positive, positive-negative, and neutral-neutral. Pressurized auxiliary gas was used for nebulization. Surprisingly, the observations of direct physical interactions between microdroplets were scarce. The observed interactions included coalescence, disruption, and fragmentation. Liquid bags were sporadically observed. Furthermore, the microdroplets in the gas-assisted sprays often had irregular shape, which complicated numerical analysis. The scarcity of physical contacts between microdroplets calls for reconsideration of the dual-spray ionization mechanism, which may also involve interactions between nanodroplets and gas-phase species as well as interactions with surfaces.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261497251"},"PeriodicalIF":0.8,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149241136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"GC-MS-guided phytochemical profiling of <i>Morus alba</i> leaves identifies 5-O-methylnaringenin as a promising antidiabetic agent.","authors":"Quratulain Maqsood, Syeda Tehreem, Abdul Wajid, Numan Ali Ch, Ayesha Sohail Shaukat, Tooba Khan, Aniq Ur Rehman","doi":"10.1177/14690667261497248","DOIUrl":"https://doi.org/10.1177/14690667261497248","url":null,"abstract":"<p><p><b>Objective:</b> Type 2 diabetes mellitus (T2DM) is a rapidly increasing metabolic disorder linked with cardiovascular, renal, and neurological complications. This study investigated the phytochemical composition, antioxidant, antimicrobial, and antidiabetic potential of methanolic leaf extract of <i>Morus alba</i> using in vitro and in silico approaches. <b>Methods:</b> Gas chromatography-mass spectrometry analysis of the methanolic extract identified 16 bioactive compounds, including 5-O-methylnaringenin 2TMS derivative and Benzenepropanoic acid derivatives. Antidiabetic activity was evaluated through α-amylase and α-glucosidase inhibition assays, while antioxidant activity was assessed using the DPPH assay. Antimicrobial activity was tested against <i>Bacillus subtilis</i> and <i>Staphylococcus aureus.</i> Molecular docking, molecular dynamics (MD) simulation, SwissADME, and ProTox-II analyses were also performed. All in vitro experiments were conducted in triplicate (<i>n</i> = 3), and data were analyzed using one-way analysis of variance followed by Tukey's multiple-comparison test, with <i>p</i> < .05 considered statistically significant. <b>Results:</b> The extract showed concentration-dependent inhibition of α-amylase (IC₅₀ = 184.6 µg/mL) and α-glucosidase (IC₅₀ = 112.3 µg/mL), with stronger inhibition of α-glucosidase. DPPH analysis confirmed antioxidant activity (IC₅₀ = 230 µg/mL). Antimicrobial assays demonstrated inhibitory effects against both tested bacterial strains. Molecular docking identified 5-O-methylnaringenin as the most active compound with stable binding interactions at the α-glucosidase active site, supported by 100 ns MD simulation. SwissADME predicted favorable gastrointestinal absorption, blood-brain barrier permeability, and compliance with Lipinski's rules, while ProTox-II suggested no organ-specific toxicity. <b>Conclusion:</b> The findings indicate that <i>M. alba</i> leaves possess promising antidiabetic, antioxidant, and antimicrobial properties. Among the identified compounds, 5-O-methylnaringenin demonstrated strong therapeutic potential with favorable pharmacokinetic and safety characteristics, supporting further in vivo studies for T2DM management.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261497248"},"PeriodicalIF":0.8,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149187754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development and validation of an RP-HPLC method for the quantification of impurities of icatibant injection in finished formulations-identification and characterization of its impurities via LC-HRMS.","authors":"Sivaji Maganti, Suryakala Duvvuri, Ameer Khan Shaik, Hari Satyanarayana Raju Danthuluri, Simhachalam Pydi","doi":"10.1177/14690667261489100","DOIUrl":"https://doi.org/10.1177/14690667261489100","url":null,"abstract":"<p><p>In the present study, an efficient reverse-phase high-performance liquid chromatography method was developed for the quantification of impurities of icatibant (IBT) injection in finished formulations. The stationary phase employed is Kromasil 100 C18 with dimension of (150 × 4.6) mm, 3.5 µm. A 0.05 M KH₂PO₄ (pH 2.5) and methanol in the ratio of (90:10%v/v) was used as eluent A and 0.05 M KH₂PO₄ (pH 2.5) and methanol in the ratio of <i>(70:30%v/v)</i> was used as eluent B pumped through 1.0 mL/min flow rate using photodiode array detector at 210 nm. The IBT injection was analyzed under various degradation conditions, including acid, base, peroxide, photolytic, and thermal, were evaluated using a present proposed developed method. The method validation was carried out based on International Conference on Harmonization guidelines, by evaluating several key parameters. The observed limit of detection values were 0.066, 0.165, 0.165, 0.197, 0.134, and 0.493 μg/mL, the observed limit of quantification values were 0.201, 0.501, 0.500, 0.598, 0.406, and 1.495 μg/mL for icatibant (7-10), Des-Pro-Impurity, Des-Arg-impurity, Des-D-Arg-impurity, D-Tic (O) 8-10 icatibant and icatibant (1-6), respectively. The average recovery percentages of impurities of IBT injection were found to be 87.4% to 108.2%. The established methodology demonstrated linearity across a concentration interval of 0.020 to 34.73μg/mL for IBT and its impurities. Specific unidentified \"<i>Impurity at RRT about 0.92</i>\" (D-Tic (O) 8-10 Icatibant), \"<i>Impurity at RRT about 1.15</i>,\" \"<i>Impurity at RRT about 1.24</i>,\" and \"<i>Impurity at RRT about 0.57</i>\" were identified and liquid chromatography-high resolution mass spectrometry technique was used for their characterization. This method was assessed and confirmed to be more reliable for quantifying impurities of IBT injections.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261489100"},"PeriodicalIF":0.8,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149083685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Variation of Hammett reaction constant in the accelerated formation of substituted 2,3-diarylquinoxalines in nebuliser microdroplets.","authors":"Esther Lilian Gray, Nathan W Fenwick, Richard Telford, Amie Saidykhan, Richard D Bowen","doi":"10.1177/14690667261489095","DOIUrl":"https://doi.org/10.1177/14690667261489095","url":null,"abstract":"<p><p>The accelerated condensation of a range of 4-substituted-1,2-phenylenediamines [YC₆H₃(NH₂)₂; Y = F, Cl, Br, CH₃, CH₃O, CN, CF₃, CO₂CH₃ or NO₂] and 4,5-disubstituted-1,2-phenylenediamines [Y₂C₆H₂(NH₂)₂; Y = F, Cl, Br or CH₃] with 3,3'- and 4,4'-disubstituted benzils [(ZC₆H₄)CO)₂; Z = F, Cl, Br, CH₃, or CH₃O] to form the corresponding substituted 2,3-diarylquinoxalines has been investigated by competition experiments. Good Hammett correlations with a reaction constant, ρ, in the range 1.36 to 2.07 are found in each series of condensations with a given Y and a range of Z, thus indicating that the electron density distribution at the carbonyl carbon atom of the substituted benzil increases during the rate-limiting step, as would be expected if this component behaved as an electrophile. However, the relatively small changes in ρ as Y is varied suggest that the mechanism of the condensation is only marginally altered if this substituent is electron-donating (X = CH₃O or CH₃) rather than electron-withdrawing (X = CN or CO₂CH₃). Nevertheless, the overall rate of reaction is affected, as illustrated by the condensation of O₂NC₆H₃(NH₂)₂ with [(ZC₆H₄)CO]₂, which was too slow to permit the acquisition of reliable results.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261489095"},"PeriodicalIF":0.8,"publicationDate":"2026-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149019511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of multiply charged monomer and dimer ions of the amyloid β(1-28) peptide using electrospray ionization mass spectrometry and collision-induced dissociation.","authors":"Hong Ki Choi, Ho-Tae Kim","doi":"10.1177/14690667261489098","DOIUrl":"https://doi.org/10.1177/14690667261489098","url":null,"abstract":"<p><p>Tandem mass spectrometry (MS) fragmentation patterns of the Aβ1-28 monomer indicated that the entire 1-28 sequence dissociated during collision-induced dissociation (CID) process of the M²⁺, M³⁺, and M⁴⁺ ions. Meanwhile, MS/MS analysis of the dimer showed that D⁵⁺ dissociates into M²⁺ and M³⁺ monomer units and that peptide bond fragmentations occurred in the 1 to 7 and 17 to 28 residue regions of the M³⁺ subunit. These results suggest that dimerization involves interactions in the 8 to 16 residue region of the M³⁺ subunit rather than the 1 to 7 or 17 to 28 residue region.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261489098"},"PeriodicalIF":0.8,"publicationDate":"2026-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149013457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual-ionization GC-Orbitrap HRMS workflow for screening, confirmation, and quantitation of selected psychoactive substances including novel psychoactive substances.","authors":"Anirudha Dixit, Astha Pandey","doi":"10.1177/14690667261483379","DOIUrl":"https://doi.org/10.1177/14690667261483379","url":null,"abstract":"<p><p>The rapid emergence of novel psychoactive substances (NPS) presents significant analytical challenges due to their structural diversity, continuous evolution, and occurrence at trace levels in complex matrices. In this study, an analytical workflow integrating orthogonal ionization strategies based on gas chromatography coupled with high-resolution Orbitrap mass spectrometry (GC-HRMS) was developed for reliable screening, confirmation, and quantitation of selected psychoactive substances. This study demonstrates the application of combining electron ionization-based screening with positive chemical ionization-based confirmation and quantitation, enabling complementary acquisition of fragmentation and molecular ion information for improved confirmatory confidence. The GC-EI-Orbitrap approach provided high-resolution full-scan data with excellent mass accuracy (±3 ppm), enabling confident identification through accurate mass measurement, isotopic pattern fidelity, and ion ratio confirmation (±20%). The method demonstrated consistent performance for selected classes representing amphetamine-type stimulants, synthetic cathinones, and phenethylamine derivatives, with reproducible fragmentation patterns and acceptable matrix effects. Quantitative analysis using GC-CI-PRM exhibited good linearity (R² > 0.995) over the range of 1-100 ng mL^-1, with limits of detection as low as 2.5 ng mL^-1. Application to spiked forensic powder matrices confirmed the robustness and reliability of the workflow. This dual-ionization GC-Orbitrap HRMS strategy enhances confirmatory capability by combining fragmentation-based identification with molecular ion preservation, providing a robust and complementary approach for the analysis of emerging NPS and demonstrating the utility of dual-ionization strategies for forensic drug analysis.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261483379"},"PeriodicalIF":0.8,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148877198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phytochemical profiling of <i>Laurus nobilis L.</i> leaf extracts with direct analysis in real-time mass spectrometry and HPLC-DAD.","authors":"Fatima Zahra Bendjersi-Djoudi, Fairouz Tazerouti, Ahmed Yacine Badjah-Hadj-Ahmed","doi":"10.1177/14690667261476225","DOIUrl":"10.1177/14690667261476225","url":null,"abstract":"<p><p>This work focuses on the extraction and analysis of polyphenols, more precisely flavonoid aglycones, from Algerian <i>Laurus nobilis L.</i> leaf extracts. The extraction of these bioactive substances was carried out according to a routine method with some modifications. Two main extraction steps were carried out. Hence, the first step was to solubilize flavonoids in methanol, followed by liquid-liquid extraction using ethyl acetate. The extract thus obtained was separated into six fractions by column chromatography. The identification of constituents was carried out by high-performance liquid chromatography (HPLC)-diode array detector and by comparing the ultra-violet spectra with those of standards. Accordingly, this method allowed the identification of six flavonoids among them: kaempferol, rutin, naringenin, and methoxyflavone. Moreover, these results were compared to those obtained using direct analysis in real time, time-of-flight-mass spectrometry. This convenient analytical technique not only confirmed the HPLC identification but also allowed characterization of other compounds in the bay extracts (maltol, vanillin, safrole, vanillic acid, myristicin, valerenic acid, and rhamnetin).</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261476225"},"PeriodicalIF":0.8,"publicationDate":"2026-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148727406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Decoding magic numbers in helium droplet mass spectra: An experimental and DFT perspective on corannulene-H₂ and -D₂ cluster stability.","authors":"Noor Ul Ain Sarwar, Shanawer Niaz, Bilal Rasul","doi":"10.1177/14690667261438356","DOIUrl":"10.1177/14690667261438356","url":null,"abstract":"<p><p>Polycyclic aromatic hydrocarbons (PAHs) are believed to be abundant in the dense regions of the interstellar medium (ISM) and are hypothesized to play a role in the origin of diffuse interstellar bands (DIBs). Among these, corannulene C₂₀H₁₀ stands out due to its unique bowl-shaped structure, which not only makes it an intriguing candidate for understanding interstellar chemistry but also holds potential applications in nanotechnology and materials science. To provide low-temperature laboratory benchmarks for PAH-H₂/D₂ interactions, we employed high-resolution mass spectrometry to investigate H₂/D₂ tagging of helium-doped C₂₀H₁₀ oligomers. We emphasize that the large solvation numbers accessible in helium droplets represent a model cryogenic environment and should not be interpreted as a direct prediction for the low-density ISM. H₂ tagging changes the system's stability and chemical properties, providing important information for chemistry studies. A notable peak for corannulene-monomer at 32-H₂ molecules indicates the formation of an ordered solvation layer. Theoretical studies determine that adsorption of hydrogen and deuterium on C₂₀H₁₀ clusters is enhanced by cluster size, due to enhanced bonding and electron changes such as the Highest Occupied Molecular Orbital HOMO- Lowest Unoccupied Molecular Orbital LUMO gap shrinkage. Deuterium is found with tighter bindings and smaller dipole moments, as a result of its smaller zero-point energy, with certain clusters exhibiting exceptionally robust 'magic number' structures.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"57-66"},"PeriodicalIF":0.8,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147629776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electron ionization mass spectral studies of a series of <i>N'</i>-trimethylsilyl derivatives of <i>N</i>,<i>N</i>-dialkylacetimidamides.","authors":"Manasa Masna, S Babu Dadinaboyina, Sandhya Bobbali, Ramunaidu Addipilli, Srinivas Kantevari, Jagadeshwar Reddy Thota","doi":"10.1177/14690667261460791","DOIUrl":"10.1177/14690667261460791","url":null,"abstract":"<p><p>A series of <i>N'-</i>trimethylsilyl (TMS) derivatives of <i>N,N</i>-dialkylacetimidamides (amidines) (<b>1</b>-<b>10</b>) was investigated using gas chromatography-mass spectrometry (GC-MS) under electron ionization (EI) conditions. These amidines are of particular interest as precursors and degradation products of highly toxic Novichok nerve agents and are classified as non-scheduled reportable chemicals under the Chemical Weapons Convention (CWC) by the Organisation for the Prohibition of Chemical Weapons (OPCW). Structural elucidation and identification of the <i>N'-</i>TMS derivatives were achieved through comprehensive analysis of their EI fragmentation patterns. Three sets of isomeric compounds (<b>3</b>-<b>5</b>, <b>6</b>-<b>7</b>, and <b>8</b>-<b>10</b>) were successfully distinguished based on characteristic fragmentation pathways and the relative abundances of diagnostic ions. To further support the mass spectral interpretation, retention indices were determined for all analytes in accordance with standardized OPCW protocols. The combined use of EI-MS fragmentation data and retention indices establishes a reliable and robust analytical approach, enabling sensitive and unambiguous identification of these amidines at trace levels in complex environmental matrices following derivatization.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"74-81"},"PeriodicalIF":0.8,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148311304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deterministic influence of specific manufacturing defects in quartz insulators on Orbitrap analyzer stability: A technical note based on large-scale testing experience of over 500 units.","authors":"Serhii Martyniv, Carsten Laser","doi":"10.1177/14690667261454102","DOIUrl":"10.1177/14690667261454102","url":null,"abstract":"<p><p>The stability of key Orbitrap analyzer parameters-specifically, the absence of parasitic spectral signals and the maintenance of constant ultra-high vacuum (UHV) pressure-is critically dependent on the quality of its quartz insulators. However, results from testing over 500 production units in 2025 indicate that the occurrence of disqualifying anomalies (spectral spikes and UHV pressure jumps) is not merely a function of general quartz quality but is deterministically linked to specific, localized defects introduced during assembly. A clear differentiation of root causes was established: Spectral spikes showed a statistically significant correlation (<i>p < .</i>001) with defects (micro-cracks, chips) on the quartz insulators of the external injection (IE) and detection (DE) electrodes, as well as on the quartz spacer ring. In contrast, UHV pressure jumps were almost exclusively (97% of cases) caused by mechanical damage and contamination on the quartz insulators of the central electrode power contact (Buchse-ZE). Critical defects on the latter included contamination and scoring from the mounting bolt, indentation marks from the spring contact, and other manufacturing micro-damage. These defects act as potent local outgassing sources. The implementation of targeted 100% optical inspection of these critical zones, supported by photographic documentation, along with modified assembly procedures, led to the practical elimination of these anomalies in a subsequent validation batch of 100 units.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"51-56"},"PeriodicalIF":0.8,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147990462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}