Mass spectrometry最新文献_第4页

Stir Bar Sorptive Extraction (SBSE)-HPLC-Tandem MS-Based Method for Multi-Residue Determination of Pesticides in Drinking Water. 搅拌棒吸附萃取-高效液相色谱-串联质谱法测定饮用水中农药多残留。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-03-29 DOI: 10.5702/massspectrometry.A0172

Alex Affricano, Silvia Serra, Alice Di Bernardo, Riccardo Aigotti, Francesco Floris, Federica Dal Bello, Claudio Medana

{"title":"Stir Bar Sorptive Extraction (SBSE)-HPLC-Tandem MS-Based Method for Multi-Residue Determination of Pesticides in Drinking Water.","authors":"Alex Affricano, Silvia Serra, Alice Di Bernardo, Riccardo Aigotti, Francesco Floris, Federica Dal Bello, Claudio Medana","doi":"10.5702/massspectrometry.A0172","DOIUrl":"10.5702/massspectrometry.A0172","url":null,"abstract":"Pesticide residues in water contamination represent a significant public and political issue due to their harmful effects on the environment, biodiversity, and human health, even at low concentrations. Pesticides are chemically heterogeneous, covering a wide range of LogK o/w values. Therefore, developing sensitive methods to detect a broad spectrum of hazardous chemicals in aqueous matrices is challenging. Gas and liquid chromatography/high-performance liquid chromatography-mass spectrometry (GC/HPLC-MS) are established tools but typically require pre-concentration steps. Stir bar sorptive extraction (SBSE) is a green, simple, automatable, and HPLC-compatible technique. This study presents a multi-residue method for determining 131 pesticides in mineral water using SBSE followed by HPLC-tandem MS. The selected pesticides, from various chemical classes, were evaluated in fortified ultra-pure and mineral water samples. The method demonstrated excellent sensitivity, with lower limits of quantification ranging from 20 to 50 ng/L for all analytes, enabling detection at trace levels. Selectivity was high (SEL% <20%), and reproducibility was confirmed with RSD% values below 20%. Intra- and interday precision tests revealed RSD% values from 0.23% to 19.81%. Trueness was validated with BIAS% below 20% at all concentrations. Uncertainty values were acceptable, with U% ranging from 1.44% to 49.24%. This SBSE-HPLC-tandem MS method is a robust, efficient, and reliable alternative to traditional approaches for routine monitoring of pesticide residues in drinking water, with quantification limits below regulatory requirements. It offers a suitable tool for public health applications, ensuring reliable pesticide detection in complex water matrices.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"14 1","pages":"A0172"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11955823/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143753437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Algorithm for Selecting Organic Compounds to Verify the Resolution of Electron Ionization Mass Spectrometers. 验证电子电离质谱仪分辨率的有机化合物选择算法。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-10-28 DOI: 10.5702/massspectrometry.A0176

Valentin G Tkachenko, Sergey V Silkin, Alexandr V Sakharov, Vasily A Eliferov, Denis V Kolesnik, Anastasia S Konstantinova, Evgeniy A Filatov, Ekaterina S Shiryaeva, Stanislav I Pekov, Igor A Popov

{"title":"Algorithm for Selecting Organic Compounds to Verify the Resolution of Electron Ionization Mass Spectrometers.","authors":"Valentin G Tkachenko, Sergey V Silkin, Alexandr V Sakharov, Vasily A Eliferov, Denis V Kolesnik, Anastasia S Konstantinova, Evgeniy A Filatov, Ekaterina S Shiryaeva, Stanislav I Pekov, Igor A Popov","doi":"10.5702/massspectrometry.A0176","DOIUrl":"10.5702/massspectrometry.A0176","url":null,"abstract":"The ion coalescence phenomenon complicates the evaluation of the effective resolution of Fourier-transform mass spectrometers. We propose an approach for confirming the resolution of an electron ionization Fourier-transform mass spectrometer using pairs of organic substances identified by automatically generated formula differences. The proposed method is compared with the search for organic substances in the National Institute of Standards and Technology (NIST) database. Under the given conditions of the mass spectrometer resolution range up to 45000-50000 at 100 m/z, 166 pairs of suitable compounds were found using the proposed method, while a search in the NIST database yielded only 88 pairs of compounds. This enabled the selection of six pairs of organic compounds that were most suitable for confirming the resolution of the high-resolution mass spectrometer using molecular ion peaks, and four pairs of compounds that allowed the resolution to be confirmed using fragment ion peaks. The resolution of the Fourier-transform mass spectrometer designed for gas analysis was experimentally evaluated by analyzing the spectra of a mixture of organic compounds selected using the proposed method.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"14 1","pages":"A0176"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12583954/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145452445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Glycoside Fragmentation in Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry of Natural Products of Ginsenosides. 基质辅助激光解吸/电离质谱法分析人参皂苷天然产物中的糖苷碎片。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-12-18 DOI: 10.5702/massspectrometry.A0183

Tohru Yamagaki

引用次数: 0

Temperature Dependence of d-Amino-Acid Selectivity of l-Tryptophan Probed by Ultraviolet Photodissociation Spectroscopy. 紫外光解光谱研究l-色氨酸d-氨基酸选择性的温度依赖性。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-11-19 DOI: 10.5702/massspectrometry.A0178

Keitaro Kitahashi, Akimasa Fujihara

{"title":"Temperature Dependence of d-Amino-Acid Selectivity of l-Tryptophan Probed by Ultraviolet Photodissociation Spectroscopy.","authors":"Keitaro Kitahashi, Akimasa Fujihara","doi":"10.5702/massspectrometry.A0178","DOIUrl":"10.5702/massspectrometry.A0178","url":null,"abstract":"Temperature effects on differentiating d-amino acids using the molecular recognition ability of l-tryptophan were investigated by ultraviolet photodissociation spectroscopy in the gas phase. Temperature-dependent ultraviolet photodissociation spectra of hydrogen-bonded protonated clusters of l-tryptophan with arginine, lysine, asparagine, and glutamine enantiomers, generated via electrospray ionization, were obtained using a tandem mass spectrometer containing a variable-temperature ion trap. The spectra at 8 K differed between the amino acids and their enantiomers, indicating that l-tryptophan recognized amino acids and their enantiomers through its hydrogen bonding and electronic structure. The spectral differences observed at 100 K were significantly smaller than those at 8 K. Hot bands and entropic effects at liquid nitrogen cooling temperature prevented the differentiation of d-amino acids. To avoid these contributions in the spectra, cooling of the hydrogen-bonded clusters using a cryogenic refrigerator was necessary to distinguish amino acids and their enantiomers based on the molecular recognition of l-tryptophan.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"14 1","pages":"A0178"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12629775/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145564418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Characterization of Ultraviolet-Degraded Polyethylene Terephthalate Film Using a Complementary Approach: Reactive Pyrolysis-Gas Chromatography-Mass Spectrometry and Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry. 紫外降解聚对苯二甲酸乙二醇酯薄膜的互补表征：反应热解-气相色谱-质谱和基质辅助激光解吸/电离质谱。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-01-15 DOI: 10.5702/massspectrometry.A0168

Azusa Kubota, Takaya Satoh, Masaaki Ubukata, Ayumi Kubo, Chikako Nakayama

{"title":"Characterization of Ultraviolet-Degraded Polyethylene Terephthalate Film Using a Complementary Approach: Reactive Pyrolysis-Gas Chromatography-Mass Spectrometry and Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry.","authors":"Azusa Kubota, Takaya Satoh, Masaaki Ubukata, Ayumi Kubo, Chikako Nakayama","doi":"10.5702/massspectrometry.A0168","DOIUrl":"10.5702/massspectrometry.A0168","url":null,"abstract":"Polyethylene terephthalate (PET) is widely used across various industries owing to its versatility and favorable properties, including application in beverage bottles, food containers, textile fibers, engineering resins, films, and sheets. However, polymer materials are susceptible to degradation from factors such as light, oxygen, and heat. Therefore, it is crucial to understand the structural changes that occur during degradation and the extent of these changes. This report investigates the structural alterations in PET films resulting from ultraviolet (UV) irradiation utilizing pyrolysis-gas chromatography time-of-flight mass spectrometry (Py-GC-TOFMS) and matrix-assisted laser desorption/ionization-time-of-flight mass spectrometry (MALDI-TOFMS). Using the reactive Py-GC-TOFMS, we estimated the composition of the pyrolysis products resulting from UV degradation through electron ionization, soft ionization, and exact mass measurements. Additionally, artificial intelligence (AI)-based structure analysis was performed to evaluate these compounds' structures. Notably, most degradation products were not found in the National Institute of Standards and Technology database, underscoring the effectiveness of our approach. Using MALDI-TOFMS analysis, we determine the changes in the end groups before and after UV irradiation. This analysis confirmed the generation of a series of carboxylic acid end groups as a result of degradation, a polymer series not detected by reactive pyrolysis GC-MS. We also explored degradation in the depth direction, demonstrating that degradation progresses gradually to depths of several micrometers. Our findings highlight the importance of employing mass spectrometry techniques for a comprehensive analysis of polymer degradation.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"14 1","pages":"A0168"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11744444/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143007999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Click-and-Analyze: Automated Pinpoint Ambient Mass Spectrometry with Sheath-Flow Probe Electrospray Ionization. 点击和分析：自动精确的环境质谱与鞘流探针电喷雾电离。

Mass spectrometry Pub Date : 2025-01-01 Epub Date: 2025-12-06 DOI: 10.5702/massspectrometry.A0179

Lei Li, Qiangqiang Xie, Lee Chuin Chen, Satoshi Ninomiya

引用次数: 0

Quantum Chemical Analysis of the Molecular and Fragment Ion Formation of Butyrophenone by High-Electric Field Tunnel Ionization at Atmospheric Pressure. 大气压下通过高电场隧道电离形成丁酮分子和碎片离子的量子化学分析。

Mass spectrometry Pub Date : 2024-01-01 Epub Date: 2024-10-25 DOI: 10.5702/massspectrometry.A0156

Mitsuo Takayama

{"title":"Quantum Chemical Analysis of the Molecular and Fragment Ion Formation of Butyrophenone by High-Electric Field Tunnel Ionization at Atmospheric Pressure.","authors":"Mitsuo Takayama","doi":"10.5702/massspectrometry.A0156","DOIUrl":"10.5702/massspectrometry.A0156","url":null,"abstract":"The molecular ion M+· was observed when the liquid sample of butyrophenone was supplied using atmospheric pressure corona discharge (APCD). In contrast, the vapor supply resulted in the formation of the protonated molecule [M+H]+. The mass spectrum obtained with the liquid supply showed two distinctive fragment ions at m/z 105 and 120, resulting from α-cleavage and McLafferty rearrangement (McLR), respectively. The APCD spectrum showed peaks of M+· and the characteristic two fragment ions that were the same as the field ionization mass spectra of butyrophenone as reported by Chait et al. and Beckey et al. The formation of the molecular and fragment ions strongly indicated that high-electric field tunnel ionization (HEFTI) occurs by the HEF strength exceeding 108 V/m at the tip of the corona needle in APCD. The charge and spin density distributions of the molecular and fragment ions were analyzed by quantum chemical calculations using time-dependent density functional theory (TDDFT) and natural bond orbital (NBO) analysis.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"13 1","pages":"A0156"},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11522704/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142546294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rapid Analysis for α-Tocopherol and Its Oxidative Products in the Pisum sativum L. Leaf Using Supercritical Fluid Chromatography-Medium Vacuum Chemical Ionization Tandem Mass Spectrometry. 利用超临界流体色谱-中真空化学电离串联质谱法快速分析豌豆叶中的α-生育酚及其氧化产物

Mass spectrometry Pub Date : 2024-01-01 Epub Date: 2024-10-12 DOI: 10.5702/massspectrometry.A0153

Toshinobu Hondo, Yumi Miyake, Michisato Toyoda

{"title":"Rapid Analysis for α-Tocopherol and Its Oxidative Products in the Pisum sativum L. Leaf Using Supercritical Fluid Chromatography-Medium Vacuum Chemical Ionization Tandem Mass Spectrometry.","authors":"Toshinobu Hondo, Yumi Miyake, Michisato Toyoda","doi":"10.5702/massspectrometry.A0153","DOIUrl":"https://doi.org/10.5702/massspectrometry.A0153","url":null,"abstract":"A method for the rapid determination of α-tocopherol (α-T) and its oxidative products in plant tissue has been developed using supercritical fluid extraction (SFE) coupled with supercritical fluid chromatography (SFC) and medium vacuum chemical ionization (MVCI) with tandem mass spectrometry. The method is designed to study changes in levels for α-T and its oxidative products in plant cells during photosynthesis, aiming to observe the light response curves. α-T oxidation is a non-enzymatic self-defense mechanism in plant cells. Unlike enzyme-involved reactions, it cannot be stopped, so the oxidation continues in crude extracts even after extraction. Therefore, a real-time in-situ method is essential for tracking the light response curves. To optimize the selective reaction monitoring method, the reaction mixture of α-T and singlet oxygen (1O2), generated by rose Bengal under light illumination, was used as the source of oxidative products. The relative abundance changes in α-tocopherylquinone and 8a-hydroperoxy tocopherone in Pisum sativum L. (Pea) leaves under excessive light illumination have been preliminarily analyzed as part of the light response curve study. The method archives a throughput of 10-15 minutes for analyzing duplicate leaf samples. This process includes cutting off the leaf, sectioning it, placing the sample in a frozen SFE vessel, and conducting SFE/SFC analysis. Consequently, the average throughput is approximately 5-7 minutes per sample.","PeriodicalId":18243,"journal":{"name":"Mass spectrometry","volume":"13 1","pages":"A0153"},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11474449/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142469172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rapid Analysis of Glucosinolates Using Direct-Infusion Mass Spectrometry. 利用直接导入质谱法快速分析葡萄糖苷酸盐。

Mass spectrometry Pub Date : 2024-01-01 Epub Date: 2024-08-03 DOI: 10.5702/massspectrometry.A0150

Miho Tanewata, Akira Oikawa

引用次数: 0

Pulsed Nano-Electrospray Ionization Applied to Solutions of Angiotensin II, Bradykinin, and Gramicidin S in Water/Acetonitrile (1/1) with the Addition of 1% Acetic Acid and 10 mM Ammonium Acetate. 将脉冲纳米电喷雾离子化技术应用于水/乙腈（1/1）中的血管紧张素 II、缓激肽和苎麻素 S 溶液，并添加 1% 乙酸和 10 mM 乙酸铵。

Mass spectrometry Pub Date : 2024-01-01 Epub Date: 2024-11-12 DOI: 10.5702/massspectrometry.A0157

Kenzo Hiraoka, Dilshadbek T Usmanov, Satoshi Ninomiya, Stephanie Rankin-Turner, Satoko Akashi

引用次数: 0