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

{"title":"Electron-induced ionisation of the C₂F₆ molecule.","authors":"Jyoti, Rajeev Kumar, Jyoti Sharma, Rajeev Kaushik, Manoj Kumar","doi":"10.1177/14690667261460789","DOIUrl":"10.1177/14690667261460789","url":null,"abstract":"<p><p>Electron-induced ionisation cross-sections and corresponding ionisation rate coefficients have been evaluated for the C₂F₆ molecule. Evaluated results by using the Jain-Khare semi-empirical approach of the total ionisation cross-section showing good agreement with presently available theoretical and experimental data sets. Single differential cross-sections have also been calculated for the first time at fixed incident electron energies of 100 and 200 eV. Double differential cross-sections (DDCS) have also been calculated for the first time at fixed incident electron energies of 100 and 200 eV with fixed incident angles of 30° and 60°. Three-dimensional profiles of DDCS, varying with angle and secondary electron energy, have also been generated.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"67-73"},"PeriodicalIF":0.8,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148267782","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":"HPLC-HRMS determination of anticancer drugs and their degradants identified by heterogeneous photocatalysis as potential river toxicants.","authors":"Serena Arpaia, Andrea Magnani, Alberto Asteggiano, Debora Fabbri, Paola Calza, Claudio Medana, Federica Dal Bello","doi":"10.1177/14690667261455594","DOIUrl":"https://doi.org/10.1177/14690667261455594","url":null,"abstract":"<p><p>Anticancer drugs are considered pseudo-persistent pollutants for the water environmental compartments due to their continuous emission into water bodies. Many sources contribute to the bioaccumulation of the drugs, and the investigation of their residues and transformation products (TPs) fate is mandatory, in particular for compounds displaying a high degree of toxicity. Here, we present a High-Performance Liquid Chromatography - High-Resolution Mass Spectrometry (HPLC-HRMS) method developed to identify and characterize the TPs of cyclophosphamide (CYC), 5-fluorouracil (5FU) and oxaliplatin (OXA), subjected to heterogenous photocatalysis mediated by titanium dioxide. The irradiation experiments were performed at different times, and the HPLC separation was achieved using a reverse-phase column. A high-resolution Orbitrap mass analyzer was used in the positive and negative ionization modes with a resolution of 30k. Tandem mass spectrometry experiments were acquired in the CID activation mode. With the developed method, we recognized and tentatively assigned the structures of six TPs for CYC, four TPs for 5FU and one TPs for OXA. The developed analytical method was then applied to real environmental water samples coming from nine sampling sites of Po River (Italy). We found the presence of CYC in four site points at level of ppb. The developed HPLC-HRMS method was a satisfactory tool to identify anticancer drugs and their TPs and to quantify them in real water environmental samples.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261455594"},"PeriodicalIF":0.8,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148140664","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":"An eco-friendly triple quadrupole mass spectrometry approach for the simultaneous screening of N-nitroso-desethyl lidocaine and N-nitroso lidocaine EP impurity E in lidocaine drug substance and injectable solutions.","authors":"Sreekanth Batna, Anjali Jha, Mukthinuthalapati Mathrusri Annapurna","doi":"10.1177/14690667261453520","DOIUrl":"https://doi.org/10.1177/14690667261453520","url":null,"abstract":"<p><p>N-nitrosamine compounds have been recognized for their carcinogenic properties. Compounds containing secondary and tertiary amine moieties in their chemical structure, including drugs, intermediates, or solvents, are susceptible to the formation of nitrosamine impurities when they react with residual nitrite and nitrate reagents. Lidocaine (LDC) features a tertiary amine moiety, while lidocaine EP impurity E (LEE) includes a secondary amine moiety in its chemical structure. This structural characteristic makes it susceptible to the formation of N-nitroso-desethyl lidocaine (NDL) and N-nitroso lidocaine EP impurity E (NLE) during the synthesis of the LDC drug substance or the manufacturing of the LDC drug product. In this study, we developed and validated a triple quadrupole mass spectrometer (TQ-MS) method for the quantification of NDL and NLE in both the LDC drug substance and the LDC injectable formulation. This method employed a Zorbax Eclipse XDB-C18 column, utilizing an eluent composed of methanol and formic acid in water (0.1% v/v). This method enables the quantification of both NDL and NLE at a lower concentration of 0.0165 ng/mL. The method demonstrates a linear, precise, and accurate performance within the range of 0.0165 to 2.5 ng/mL for NDL and from 0.0165 to 5 ng/mL for NLE. Furthermore, the degradation pathways for both NDL and NEL impurities were discussed. In addition, the environmental impact from the TQ-MS approach using GAC tools like BAGI and AGREE was evaluated.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261453520"},"PeriodicalIF":0.8,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148038978","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":"Synergistic antidiabetic effects of GC-MS profiled <i>Prunus persica</i> kernel extract and chromium picolinate in alloxan-induced diabetic rats.","authors":"Fiza Shahid, Shagufta Saeed, Huma Mujhaid, Waqas Ahmed, Quratulain Maqsood, Hifza Rahat, Tahir Mehmood","doi":"10.1177/14690667261438360","DOIUrl":"https://doi.org/10.1177/14690667261438360","url":null,"abstract":"<p><p>Diabetes mellitus continues to be a significant worldwide health burden, necessitating safe and efficient treatment alternatives. In alloxan-induced diabetic rats, this study examined the combined antidiabetic effectiveness of chromium picolinate and <i>Prunus persica</i> kernel extract. Gas chromatography/mass spectrometry was used to phytochemically characterize a polyphenolic-rich extract (60% acetone). Alloxan monohydrate (140 mg/kg b.w.) was administered intraperitoneally to develop diabetes in rats. The animals were split into groups for normal control, diabetic control, chromium picolinate, Prunus kernel extract, three combination therapy groups, and conventional medication. The treatments were administered orally on a 21-day basis. Insulin levels in serum were also measured following dissection, and body weight and fasting blood glucose (FBG) were monitored prior to and after treatment. Pancreatic tissue was taken in order to determine the preservation and regeneration of B-cells through a histological analysis. Compared to individual therapy, the combined therapy had a significant benefit of reducing the level of FBG (<i>p</i> < .01), increasing serum insulin significantly, and rescuing the morphology of the pancreatic B-cells. These findings confirm the <i>P. persica</i> kernel extracts and chromium picolinate as supplementation therapies in diabetes management because they suggest that the two compounds act synergistically to enhance pancreatic protection and control glucose levels.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14690667261438360"},"PeriodicalIF":0.8,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147680221","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":"Mass spectral fingerprinting of chemical weapons convention-relevant sulfur-oxygen heterocyclic alkylphosphonate esters by EI and PCI GC-MS.","authors":"M V Jagadish, Mukesh K Singh, Shubham Yadav, Anil Kumar, Mohana Krishna Reddy Mudiam","doi":"10.1177/14690667261427201","DOIUrl":"10.1177/14690667261427201","url":null,"abstract":"<p><p>Reliable detection and unequivocal identification of chemical warfare agents, their precursors, and degradation products are central to verification activities under the Chemical Weapons Convention (CWC). Cyclic alkylphosphonate esters containing phosphorus-sulfur-oxygen heterocyclic frameworks are particularly underrepresented in mass spectral libraries, hindering confident identification. In this study, six CWC-relevant cyclic alkylphosphonate esters-2-alkyl-1,3,6,7,2-dioxadithiaphosphonane-2-oxides and 2-alkyl-1,3,6,8,2-dioxathiamethanphosphodane-2-oxides bearing methyl, ethyl, and isopropyl substituents were microsynthesized and systematically characterized using gas chromatography-mass spectrometry under electron ionization (EI) and positive chemical ionization (PCI) conditions. Under EI conditions, all compounds exhibited low-abundance molecular ions (2-8%) accompanied by highly reproducible and structure-specific fragmentation. Nine-membered disulfide derivatives consistently produced a dominant base peak at m/z 85, attributed to stabilized dihydrothiophene fragments, whereas methylene-bridged ten-membered analogs showed characteristic base peaks at m/z 123 or 125, reflecting enhanced ring stability. Across the series, prominent fragment ions at m/z 118 (58-70%) and alkyl-dependent ions confirmed homologous fragmentation behavior. Positive chemical ionization using isobutane generated clear protonated molecular ions ([M + H]⁺) at m/z 215-257 for all six compounds, enabling unambiguous molecular weight confirmation with minimal fragmentation. Gas chromatographic retention indices ranged from 1774 to 2043 and increased systematically with alkyl chain length, providing complementary chromatographic identifiers. The combined EI/PCI mass spectral fingerprints and retention index data generated in this work significantly expand reference datasets for cyclic alkylphosphonate esters and directly support reliable identification of CWC-related compounds in environmental, forensic, and Organization for Prohibition of Chemical Weapons proficiency-testing contexts.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"3-13"},"PeriodicalIF":0.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147346130","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":"Identification and characterization of unknown photo-oxidation degradation components of ganciclovir by high-performance liquid chromatography and quadrupole time-of-flight mass spectrometry.","authors":"Srikanth Pinapala, Bangaraiah Pagala, Kumarswamy Ummiti","doi":"10.1177/14690667261433458","DOIUrl":"10.1177/14690667261433458","url":null,"abstract":"<p><p>Ganciclovir (GCV) is an antiviral drug used to treat cytomegalovirus infections associated with AIDS. The study of the GCV drug substance under photo-oxidation stress conditions identified five impurities. This study aims to interpret the chemical structures of the photo-oxidation products using quadrupole time-of-flight (Q-TOF) mass spectrometry. An optimized chromatographic technique employing reverse-phase high-performance liquid chromatography with photodiode array detection was used to identify the degradation products of GCV. This technique utilized an Endurus Phenyl-hexyl HP column with an eluent mixture of acetonitrile, methanol, and 1 M ammonium formate (pH 3.2). GCV's photo-oxidation products were effectively separated, achieving a resolution higher than 2.0. The Q-TOF mass spectrometry analysis characterized the five degradation products, which included 8-Oxo GCV, secondary degradation of 8-Oxo GCV, guanine, and one dehydrogenated compound. These new impurities require special attention because the drug's potency and impurity levels significantly influence the quality, safety, and effectiveness of pharmaceutical products.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"30-40"},"PeriodicalIF":0.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147597523","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,N</i>-dialkylacetimidamides and their methyl derivatives.","authors":"Manasa Masna, Sandhya Bobbali, Nikita Singh M, Swarajya Lakshmi Vattem Venkata, Srinivas Kantevari, Jagadeshwar Reddy Thota","doi":"10.1177/14690667261428048","DOIUrl":"10.1177/14690667261428048","url":null,"abstract":"<p><p>A series of <i>N,N</i>-dialkylacetimidamides (amidines) (<b>1</b>-<b>10</b>) are designated as non-scheduled reportable chemicals under the Chemical Weapons Convention by the Organisation for the Prohibition of Chemical Weapons (OPCW). The amidines are relevant precursors and degradation products of highly toxic Novichok nerve agents. These amidines and their methyl derivatives (<b>11</b>-<b>20</b>) were systematically investigated under electron ionization (EI) mass spectral conditions. These compounds showed molecular ions with considerable abundance in their mass spectra. Each amidine was identified and characterized based on its characteristic fragmentation pattern. Among these, the possible six sets (<b>3</b>-<b>5</b>; <b>6</b> & <b>7</b>; <b>8</b>-<b>10</b> and <b>13</b>-<b>15</b>; <b>16</b> & <b>17</b>; <b>18</b>-<b>20</b>) of structural isomers were distinguished unambiguously using their fragmentation pattern and ion intensities. Additionally, retention indices were determined for all the analytes by following the OPCW work instructions. The combined EI mass spectral data and retention indices provide reliable identification of these amidines at trace levels in complex environmental matrices.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"41-47"},"PeriodicalIF":0.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147489233","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":"Data-driven prediction of CIMS signal intensity for pesticide detection via dibromomethane reagent using machine learning techniques.","authors":"Chaoqun Wen, Shaxnoza Saydaxmetova, Suranjana V Mayani, Suhas Ballal, Harshit Gupta, Subhashree Ray, Aashna Sinha, Vikasdeep Singh Mann, Ahamad Alewedee, Issa Mohammed Kadhim, Aseel Smerat, Zarghuna Hekmatyar","doi":"10.1177/14690667251411711","DOIUrl":"10.1177/14690667251411711","url":null,"abstract":"<p><p>This research introduces a model utilizing machine learning for forecasting Chemical Ionization Mass Spectrometry (CIMS) signal intensity in pesticide detection, using dibromomethane (DBrMe) as a reagent. Accurate detection of pesticides is crucial for agricultural safety and compliance. The model explores the relationship between signal intensity and ten molecular features, including molar mass, COO, N-O, N-N, N-S, C-C, S, Cl, P, and pesticide concentration in DBrMe (ppm), using algorithms like Decision Tree, AdaBoost, Random Forest, and Ensemble Learning. A dataset of 2460 samples was used for training and validation. Among the features, pesticide concentration had the strongest influence, followed by N-O, COO, and molar mass. SHAP analysis confirmed these trends, while a Leverage-based method was used to identify and remove outliers, improving model reliability. Random Forest outperformed other models, achieving the highest R² (0.401) and lowest error. In contrast, Decision Tree and AdaBoost showed overfitting issues. Sensitivity analysis demonstrated that all variables contribute to the prediction, highlighting the model's robustness. This approach offers a cost-effective, accurate alternative to traditional experimental methods for estimating CIMS signal intensity across various pesticides and conditions, supporting faster and more efficient chemical analysis in agricultural monitoring.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"14-29"},"PeriodicalIF":0.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146204701","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":"Imatinib-<i>N</i>-oxide through chemical modification of imatinib and investigation of in-vitro potential toxic metabolite formation.","authors":"Abdulaziz Aljohari, Adham Bahian, Adnan A Kadi, Afm Motiur Rahman","doi":"10.1177/14690667251370483","DOIUrl":"10.1177/14690667251370483","url":null,"abstract":"<p><p>Chemical modification of the tyrosine kinase inhibitor (TKI) imatinib was performed to obtain the imatinib-<i>N</i>-oxide, followed by metabolic profiling to study the possibilities of forming potential reactive metabolites of both imatinib and imatinib-<i>N</i>-oxide. The structure of the <i>N</i>-oxide metabolite was elucidated using various spectrometric techniques, including mass spectrometry, and nuclear magnetic resonance analysis. Metabolic profiling and the potential for reactive metabolite formation were investigated for both imatinib and the synthesized imatinib-<i>N</i>-oxide using rat liver microsomes and three chemical trapping agents (potassium cyanide, methoxylamine, and glutathione). Identification and characterization of the metabolites and any reactive metabolites were performed using an Agilent 6320 ion trap mass spectrometer. The results showed that imatinib-<i>N</i>-oxide produced two dihydroxy metabolites. Importantly, no reactive metabolites were observed for either imatinib or the imatinib-<i>N</i>-oxide in the presence of the chemical trapping agents. These findings contribute to the understanding of the metabolic fate and reactive metabolite potential of the TKI imatinib and its <i>N</i>-oxide metabolite, which is valuable information for assessing the safety and toxicological profile of this important oncology drug.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"169-181"},"PeriodicalIF":0.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144986308","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":"Antidiabetic potential of <i>Celtis tetrandra</i> Roxb. leaf extracts in alloxan-induced diabetic rats, lipid profile, and histopathological analysis of pancreas.","authors":"Shumaila Yousaf, Sadia Nawaz, Shagufta Saeed, Huma Mujahid, Azamt Ullah, Duaa Qaiser, Tahir Mehmood","doi":"10.1177/14690667251370487","DOIUrl":"10.1177/14690667251370487","url":null,"abstract":"<p><p>Diabetes mellitus (DM) is an onset metabolic illness in which hyperglycemia occurs due to acquired or inherited impaired insulin production and ineffective action. Diabetes is frequently managed with the use of drugs, which may have adverse consequences even though they are good at regulating blood glucose levels. Herbal remedies are therefore being investigated as a substitute because of their reduced toxicity and fewer adverse effects. Using alloxan-induced diabetic rats, this work intends to investigate the possible anti-diabetic and anti-hyperlipidemic effects of ethanolic and aqueous leaf extracts of <i>Celtis tetrandra</i> Roxb. The antidiabetic activity was tested in 35 rats with diabetes induced by a single alloxan injection (140 mg·kg^-1). Diabetic rats with blood glucose level (BGL >180 mg/100 mL) were treated with extracts (100 and 200 mg·kg^-1) and glibenclamide (5 mg·kg^-1) as a standard drug, and fasting BGL, lipid profiles, body weight, and pancreatic histopathology were assessed. The result was analyzed using SPSS software by one-way ANOVA, followed by Tukey's post hoc test, with <i>p</i> < 0.05 being a statistically reliable result. The ethanolic and aqueous leaf extracts of <i>C. tetrandra</i> (100 and 200 mg·kg^-1) significantly reduced BGL, with the 200 mg·kg^-1 ethanolic extract showing the most notable effect at day 21st. Lipid profiles improved, and pancreatic histopathology revealed increased β-cell regeneration. The preliminary study supported the use of leaf extracts from <i>C. tetrandra</i> as an herbal remedy for hyperglycemia and maintaining a normal level of lipids.</p>","PeriodicalId":520618,"journal":{"name":"European journal of mass spectrometry (Chichester, England)","volume":" ","pages":"182-188"},"PeriodicalIF":0.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144986256","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}