Journal of Mass Spectrometry最新文献_第3页

A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis LipidOz 中以深度学习为指导的自动工作流程，通过臭氧分解法详细表征真菌脂肪酸的不饱和度。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-08-12 DOI: 10.1002/jms.5078

Dylan H. Ross, Erin L. Bredeweg, Josie G. Eder, Daniel J. Orton, Meagan C. Burnet, Jennifer E. Kyle, Ernesto S. Nakayasu, Xueyun Zheng

{"title":"A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis","authors":"Dylan H. Ross, Erin L. Bredeweg, Josie G. Eder, Daniel J. Orton, Meagan C. Burnet, Jennifer E. Kyle, Ernesto S. Nakayasu, Xueyun Zheng","doi":"10.1002/jms.5078","DOIUrl":"10.1002/jms.5078","url":null,"abstract":"Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to characterize lipids in detail to understand their roles in these complex systems. In particular, lipid double bond (DB) locations are an important component of lipid structure that can only be determined using a few specialized analytical techniques. Ozone-induced dissociation mass spectrometry (OzID-MS) is one such technique that uses ozone to break lipid DBs, producing pairs of characteristic fragments that allow the determination of DB positions. In this work, we apply OzID-MS and LipidOz software to analyze the complex lipids of Saccharomyces cerevisiae yeast strains transformed with different fatty acid desaturases from Histoplasma capsulatum to determine the specific unsaturated lipids produced. The automated data analysis in LipidOz made the determination of DB positions from this large dataset more practical, but manual verification for all targets was still time-consuming. The DL model reduces manual involvement in data analysis, but since it was trained using mammalian lipid extracts, the prediction accuracy on yeast-derived data was reduced. We addressed both shortcomings by retraining the DL model to act as a pre-filter to prioritize targets for automated analysis, providing confident manually verified results but requiring less computational time and manual effort. Our workflow resulted in the determination of detailed DB positions and enzymatic specificity.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5078","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141916945","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}

引用次数: 0

Tandem mass spectrometry of π-expanded triphenylamine and N-heterotriangulene scaffolds: Radical cation versus silver(I) adduct π-扩展三苯胺和 N-杂三庚烯支架的串联质谱分析：辐射阳离子与银（I）加合物。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-08-12 DOI: 10.1002/jms.5079

Marina Kinzelmann, Nina Fröhlich, Alexander Vogel, Milan Kivala, Thomas Drewello

{"title":"Tandem mass spectrometry of π-expanded triphenylamine and N-heterotriangulene scaffolds: Radical cation versus silver(I) adduct","authors":"Marina Kinzelmann, Nina Fröhlich, Alexander Vogel, Milan Kivala, Thomas Drewello","doi":"10.1002/jms.5079","DOIUrl":"10.1002/jms.5079","url":null,"abstract":"Triphenylamine (TPA) and N-heterotriangulene (N-HTA) scaffolds with up to three oligophenyl extensions are investigated by electrospray ionization (tandem) mass spectrometry (ESI-[MS/]MS). Due to their low oxidation potentials, all molecules readily form radical cations in the electrospray process. The energy-resolved collision-induced dissociation behaviour of the molecular ions is contrasted to that of the silver(I) adducts. Complexation with Ag(I) leads to the expected [1:1] and [2:1] complexes (MAg+ and M2Ag+); however, even [1:2] complexes (MAg22+) can be detected for molecules with two and three large π-expansions to allow stabilization of two charges. The TPA scaffolds decompose only at high collision energies through the loss of peripheral tert-butyl groups. A general mechanism for this is proposed commencing with a methyl loss and followed by the release of isobutene and butyl radical moieties. The N-HTA-based scaffolds are considerably less stable and molecular ions fragment at low collision energies. This is caused by the facile loss of methyl radicals from the dimethylmethylene-bridged triangulene core. In contrast, complexation with Ag+ leads to a dramatic stabilization. Most interestingly, dissociation eventually proceeds via the loss of neutral AgCH3, which is indicative of strong bidentate, tweezer-like bonding of Ag+ to the molecules.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5079","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141916946","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}

引用次数: 0

A comprehensive gas chromatography electron ionization high resolution mass spectrometry study of a new steroidal selective androgen receptor modulator (SARM) compound S42 新型甾体选择性雄激素受体调节剂 (SARM) 化合物 S42 的气相色谱电子电离高分辨质谱综合研究。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-08-05 DOI: 10.1002/jms.5077

Hui-Chung Wen, Tobias Wilczek, Jörg-M. Neudörfl, Felicitas Wagener, Thomas Piper, Mario Thevis, Mathias Schäfer

引用次数: 0

Development of a cyclic ion mobility spectrometry-mass spectrometry-based collision cross-section database of permethylated human milk oligosaccharides 开发基于循环离子迁移谱-质谱法的过甲基化人乳寡糖碰撞截面数据库。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-23 DOI: 10.1002/jms.5076

Sanaz C. Habibi, Victoria R. Bradford, Sophie C. Baird, Shadrack Wilson Lucas, Christopher D. Chouinard, Gabe Nagy

{"title":"Development of a cyclic ion mobility spectrometry-mass spectrometry-based collision cross-section database of permethylated human milk oligosaccharides","authors":"Sanaz C. Habibi, Victoria R. Bradford, Sophie C. Baird, Shadrack Wilson Lucas, Christopher D. Chouinard, Gabe Nagy","doi":"10.1002/jms.5076","DOIUrl":"10.1002/jms.5076","url":null,"abstract":"Human milk oligosaccharides (HMOs) are an important class of biomolecules responsible for the healthy development of the brain-gut axis of infants. Unfortunately, their accurate characterization is largely precluded due to a variety of reasons – there are over 200 possible HMO structures whereas only 10s of these are available as authentic analytical standards. Furthermore, their isomeric heterogeneity stemming from their many possible glycosidic linkage positions and corresponding α/β anomericities further complicates their analyses. While liquid chromatography coupled to tandem mass spectrometry remains the gold standard for HMO analyses, it often times cannot resolve all possible isomeric species and thus warrants the development of other orthogonal approaches. High-resolution ion mobility spectrometry coupled to mass spectrometry has emerged as a rapid alternative to condensed-phase separations but largely has remained limited to qualitative information related to the resolution of isomers. In this work, we have assessed the use of permethylation to improve both the resolution and sensitivity of HMO analyses with cyclic ion mobility separations coupled with mass spectrometry. In addition to this, we have developed the first-ever high-resolution collision cross-section database for permethylated HMOs using our previously established calibration protocol. We envision that this internal reference database generated from high-resolution cyclic ion mobility spectrometry-mass spectrometry will greatly aid in the accurate characterization of HMOs and provide a valuable, orthogonal, approach to existing liquid chromatography–tandem mass spectrometry-based methods.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11283840/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141748416","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}

引用次数: 0

Multi-modal mass spectrometry imaging of a single tissue section 单个组织切片的多模式质谱成像。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-17 DOI: 10.1002/jms.5074

Lingpeng Zhan, Yanyi Huang, Guanbo Wang

引用次数: 0

Dependency of fentanyl analogue protomer ratios on solvent conditions as measured by ion mobility-mass spectrometry 通过离子迁移质谱法测量芬太尼类似物原体比率与溶剂条件的关系。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-11 DOI: 10.1002/jms.5070

Copeland R. Johnson, Heidi M. Sabatini, Ralph Aderorho, Christopher D. Chouinard

{"title":"Dependency of fentanyl analogue protomer ratios on solvent conditions as measured by ion mobility-mass spectrometry","authors":"Copeland R. Johnson, Heidi M. Sabatini, Ralph Aderorho, Christopher D. Chouinard","doi":"10.1002/jms.5070","DOIUrl":"10.1002/jms.5070","url":null,"abstract":"Recently, our group has shown that fentanyl and many of its analogues form prototropic isomers (“protomers”) during electrospray ionization. These different protomers can be resolved using ion mobility spectrometry and annotated using mobility-aligned tandem mass spectrometry fragmentation. However, their formation and the extent to which experimental variables contribute to their relative ratio remain poorly understood. In the present study, we systematically investigated the effects of mixtures of common chromatographic solvents (water, methanol, and acetonitrile) and pH on the ratio of previously observed protomers for 23 fentanyl analogues. Interestingly, these ratios (N-piperidine protonation vs. secondary amine/O = protonation) decreased significantly for many analogues (e.g., despropionyl ortho-, meta-, and para-methyl fentanyl), increased significantly for others (e.g., cis-isofentanyl), and remained relatively constant for the others as solvent conditions changed from 100% organic solvent (methanol or acetonitrile) to 100% water. Interestingly, pH also had significant effects on this ratio, causing the change in ratio to switch in many cases. Lastly, increasing conditions to pH ≥ 4.0 also prompted the appearance of new mobility peaks for ortho- and para-methyl acetyl fentanyl, where all previous studies had only showed one single distribution. Because these ratios have promise to be used qualitatively for identification of these (and emerging) fentanyl analogues, understanding how various conditions (i.e., mobile phase selection and/or chromatographic gradient) affect their ratios is critically important to the development of advanced ion mobility and mass spectrometry methodologies to identify fentanyl analogues.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5070","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141579986","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}

引用次数: 0

Untargeted metabolomic profiling of Prinsepia utilis Royle leaves by Ultra-Performance Liquid Chromatography-Quadrupole-Time of Flight-Mass Spectrometry 利用超高效液相色谱-四极杆飞行时间质谱法对 Prinsepia utilis Royle 叶片进行非靶向代谢组学分析。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-11 DOI: 10.1002/jms.5075

Kiran Chauhan, Piyush Bhalla, Khushaboo Bhadoriya, Vinay Kumar Varshney

引用次数: 0

Rapid identification of various chemical components in Cinnamomi ramulus by UPLC-Q-Orbitrap-MS 利用 UPLC-Q-Orbitrap-MS 快速鉴定 Cinnamomi ramulus 中的各种化学成分。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-11 DOI: 10.1002/jms.5069

Lexin Shu, Sitong Liu, Fangfang Zhang, Huixin Qiu, Shumin Zhang, Jun Qian, Yanyan Xu, Yanru Deng, Yuming Wang, Yubo Li

引用次数: 0

Proceedings of the 39th Informal Meeting on Mass Spectrometry 第 39 届质谱仪非正式会议记录。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-11 DOI: 10.1002/jms.5067

Yves Gimbert

引用次数: 0

Distribution of active ingredients and quality control of Forsythia suspensa with AP-MALDI mass spectrometry imaging 利用 AP-MALDI 质谱成像技术对悬钩子连翘的有效成分进行分布和质量控制。

IF 1.9 3区化学

Journal of Mass Spectrometry Pub Date : 2024-07-11 DOI: 10.1002/jms.5073

Yongli Liu, Cheng Wang, Zhenhe Chen, Hao Yuan, Rong Lei, Xiaodong Li, Shuangcheng Ma, Changxiao Liu

{"title":"Distribution of active ingredients and quality control of Forsythia suspensa with AP-MALDI mass spectrometry imaging","authors":"Yongli Liu, Cheng Wang, Zhenhe Chen, Hao Yuan, Rong Lei, Xiaodong Li, Shuangcheng Ma, Changxiao Liu","doi":"10.1002/jms.5073","DOIUrl":"10.1002/jms.5073","url":null,"abstract":"The fruits of Forsythia suspensa (F. suspensa) have been used as a traditional Chinese medicine for 2000 years. Currently, the quality control of F. suspensa strictly follows the instructions of Chinese Pharmacopeia, which mainly controls the content of forsythoside A, phillyrin, and volatile oil. In this study, air pressure MALDI mass spectrometry imaging (AP-MALDI MSI) was used to evaluate the quality of F. suspensa fruits and the distribution of dozens of active ingredients. The variation of active ingredients was measured for more than 30 batches of samples, regarding harvest time, cultivated environment, shelf-life, and habitat. Fifty-three active ingredients could be detected in F. suspensa fruits with AP-MALDI MSI. Seven active ingredients were upregulated, four ingredients downregulated, and 15 ingredients did not change in ripe fruits. A sharp variation of active ingredients in late September was observed for the Caochuan fruits harvested in 2019, which is closely related to the appearance of the ginger color of the pericarp under the microscope observation. The microscope observation is a reliable way to classify ripe and green fruits instead of outlook. Just considering forsythoside A and phillyrin, it is found that wild fruits are better than cultivated fruits, but cultivated fruits have high contents of other ingredients. The shelf-life of F. suspensa fruits is proposed to be 3 years, considering the 26 ingredients investigated. It was found that Luoning wild fruits are better than those from Caochuan with a new evaluation method. Mass spectrometry imaging is an easy, objective, and effective method to evaluate the quality of F. suspensa fruits.","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"59 8","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141579988","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}

引用次数: 0