International Journal of Mass Spectrometry最新文献

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An in situ analysis of the components of HTS vapor using a home-made high-temperature time-of-flight mass spectrometer 利用自制的高温飞行时间质谱仪对高温高温蒸汽组分进行了原位分析
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-05-21 DOI: 10.1016/j.ijms.2025.117471
Zejie Fei, Min Ge, Yuan Qian, Hongtao Liu, Yuanyuan Tang
{"title":"An in situ analysis of the components of HTS vapor using a home-made high-temperature time-of-flight mass spectrometer","authors":"Zejie Fei,&nbsp;Min Ge,&nbsp;Yuan Qian,&nbsp;Hongtao Liu,&nbsp;Yuanyuan Tang","doi":"10.1016/j.ijms.2025.117471","DOIUrl":"10.1016/j.ijms.2025.117471","url":null,"abstract":"<div><div>The aim of this study was to propose the decomposition mechanism of heat transfer salt (HTS or Hitec salt) using a high-temperature furnace coupled with a time-of-flight mass spectrometer (TOF-MS). The decomposition process was systematically investigated in a vacuum environment at temperatures of 45 °C, 80 °C, 150 °C, 200 °C, 220 °C and 280 °C. The thermal decomposition of HTS initiated at and above 200 °C, which was slightly higher than its melting point of 142 °C. The main products resulting from the thermochemical reactions of nitrate/nitrite were NO and N<sub>2</sub> respectively, followed by N<sub>2</sub>O. These findings revealed an unconventional reaction pathways for HTS decompositions as it contradicted the common assumption that O<sub>2</sub> or NO<sub>2</sub> would be present during this process. These new evidences further support the existence of intermediate species, such as superoxide and peroxide ions, in the molten salts during the initial thermal-chemical reaction process involving nitrite/nitrate salts.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117471"},"PeriodicalIF":1.6,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144106834","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
Chirality effects on the intrinsic acidity of isomeric tripeptides containing a D/L-Cysteine on the N-terminus: CAA and dCAA 手性对n端含D/ l -半胱氨酸的异构体三肽固有酸度的影响:CAA和dCAA
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-05-20 DOI: 10.1016/j.ijms.2025.117472
Shiyuan Wang, Zachary Buen, Kimberlyann R. Harvey, Yuntao Zhang, Jianhua Ren
{"title":"Chirality effects on the intrinsic acidity of isomeric tripeptides containing a D/L-Cysteine on the N-terminus: CAA and dCAA","authors":"Shiyuan Wang,&nbsp;Zachary Buen,&nbsp;Kimberlyann R. Harvey,&nbsp;Yuntao Zhang,&nbsp;Jianhua Ren","doi":"10.1016/j.ijms.2025.117472","DOIUrl":"10.1016/j.ijms.2025.117472","url":null,"abstract":"<div><div>Chirality effects on the intrinsic gas-phase acidity of oligopeptides have been studied using a pair of stereoisomeric tripeptides consisting of a D/L-cysteine (C) and two residues of alanine (A): CAA and <sup>d</sup>CAA, where the C-terminus is amidated. Mass spectrometry measurements through bracketing via collision-induced dissociation clearly show that CAA is a stronger gas-phase acid than <sup>d</sup>CAA. Quantitative values of the acidity were determined using the extended Cooks kinetic method. The resulting deprotonation enthalpy (<em>Δ</em><sub>acid</sub><em>H</em>) for CAA is 326.2 kcal/mol (1364.7 kJ/mol) and for <sup>d</sup>CAA it is 326.8 kcal/mol (1367.6 kJ/mol). The corresponding gas-phase acidity (<em>Δ</em><sub>acid</sub><em>G</em>) for CAA is 321.3 kcal/mol (1344.2 kJ/mol) and for <sup>d</sup>CAA it is 322.0 kcal/mol (1347.3 kJ/mol). Changing the N-terminal cysteine from the L-form to the D-form reduces the gas-phase acidity by about 0.6 kcal/mol (2.5 kJ/mol). Extensive conformational searches followed by quantum chemical calculations at the ωB97X-D/6-311+G(d,p) level of theory yielded a set of lowest energy conformations for each peptide species. Theoretical gas-phase acidities calculated using the Boltzmann averaged conformational contributions are in good agreement with the experimental data. The shift in the acidity is likely due to the conformational effect induced by D-cysteine, which increases the stability of the neutral <sup>d</sup>CAA, and hence reduces its acidity. A chirality change on a single amino acid can have a noticeable effect on the biochemical properties of peptides and proteins.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117472"},"PeriodicalIF":1.6,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144139461","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
Impact of glucagon oxidation on fibril formation 胰高血糖素氧化对纤维形成的影响
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-05-14 DOI: 10.1016/j.ijms.2025.117468
Aleksandra Antevska , Gaoyuan Lu , Emmanuel Nkyaagye , Sarah S. Hirschbeck , Connor C. Long , Lingjun Li , Thanh D. Do
{"title":"Impact of glucagon oxidation on fibril formation","authors":"Aleksandra Antevska ,&nbsp;Gaoyuan Lu ,&nbsp;Emmanuel Nkyaagye ,&nbsp;Sarah S. Hirschbeck ,&nbsp;Connor C. Long ,&nbsp;Lingjun Li ,&nbsp;Thanh D. Do","doi":"10.1016/j.ijms.2025.117468","DOIUrl":"10.1016/j.ijms.2025.117468","url":null,"abstract":"<div><div>Glucagon structural dynamics is crucial for its function and pathology, yet its oligomerization and fibrillization mechanisms remain unclear. The early assembly of glucagon into fibrils is a critical process that can be perturbed by oxidation at key residues. In this study, we systematically tracked the oligomer formation of native glucagon up to the decamer level, revealing that glucagon undergoes oxidation at tryptophan and methionine—residues essential to its steric zipper structure. Our findings also indicate that oxidation exerts a dual effect on glucagon fibrillation. At low concentrations, oxidation partially unfolds glucagon's α-helix, facilitating hetero-oligomer formation between oxidized and native peptides, which promotes further oligomerization and unfolding. However, at high concentrations, oxidized glucagon fails to self-assemble into fibrils and appears more susceptible to degradation. Chromatographic analysis differentiates native and oxidized glucagon, highlighting increased polarity and multiple elution peaks indicative of diverse oxidative states, while mass spectrometry confirms site-specific modifications that influence structural transitions. These results emphasize the fine balance between oxidation and self-assembly, with implications for glucagon's therapeutic stability. An understanding of oxidation-induced aggregation dynamics is essential for developing stable glucagon formulations, underscoring the importance of controlling oxidative conditions to preserve their functionality and efficacy.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117468"},"PeriodicalIF":1.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090129","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
Emissions of volatile organic compounds from COVID-19 response hospitals using mobile proton transfer reaction mass spectrometry observations in Wuhan in 2020 2020年武汉市新型冠状病毒肺炎应对医院挥发性有机物排放动态质子转移反应质谱分析
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-05-05 DOI: 10.1016/j.ijms.2025.117460
Qu Liang , Xun Bao , Chenghua Qin , Qiangling Zhang , Xue Zou , Wei Xu , Chaoqun Huang , Chengyin Shen , Yannan Chu
{"title":"Emissions of volatile organic compounds from COVID-19 response hospitals using mobile proton transfer reaction mass spectrometry observations in Wuhan in 2020","authors":"Qu Liang ,&nbsp;Xun Bao ,&nbsp;Chenghua Qin ,&nbsp;Qiangling Zhang ,&nbsp;Xue Zou ,&nbsp;Wei Xu ,&nbsp;Chaoqun Huang ,&nbsp;Chengyin Shen ,&nbsp;Yannan Chu","doi":"10.1016/j.ijms.2025.117460","DOIUrl":"10.1016/j.ijms.2025.117460","url":null,"abstract":"<div><div>To curb the rapid spread of the COVID-19, Wuhan was the first in the world to implement strict lockdown measures on January 23, 2020, and rapidly established several large hospitals. The extensive disinfection operations and daily activities within these hospitals led to the release of significant amounts of volatile organic compounds (VOCs). However, the composition and concentration characteristics of VOCs around these hospitals remain unclear. This study employed a self-developed mobile proton transfer reaction mass spectrometry (M-PTR-MS) system to conduct high spatiotemporal resolution mobile monitoring of VOCs in these hospitals in Wuhan from February 29 to March 15, 2020. The study compared the temporal and spatial variations in VOC across Wuhan, focusing on the frequency and concentration of VOC increases downwind of temporary hospital (Leishenshan Hospital), designated hospitals (Wuhan Xiehe Hospital, Wuhan Jinyintan Hospital), and shelter hospitals (Wuhan Keting Shelter Hospital, Hongshan Stadium Shelter Hospital). The results indicated that during the 14 days of effective mobile monitoring, the average concentration of total VOC (TVOC) in the first seven days was 13.39 % higher than in the latter seven days. Spatially, the average concentration of TVOC in the industrial areas north of the Yangtze River was 8.89 % higher than those in the non-industrial areas south of the river. Leishenshan Hospital exhibited the most diverse VOC composition and sources, with VOCs primarily originating from the fermentation and direct incineration of medical, waste within the hospital grounds and disinfectants. Downwind of the designated hospitals, VOCs related to industrial-source, disinfectants and waste were detected. Ethanol was detected downwind of all these hospitals. Waste generated by hospitals was a significant source of VOCs downwind of both temporary and designated hospitals. This study provides valuable technology for the research on VOC characteristics, disinfection efficacy evaluation, and environmental impact analysis during public health emergencies.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117460"},"PeriodicalIF":1.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912565","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
Miniature APCI ion source using AC corona discharge in a PFA tube: its application to the analysis of low-volatility compounds coupled with heat pulse desorption mass spectrometry (HPD/MS) PFA管交流电晕放电微型APCI离子源:热脉冲解吸质谱(HPD/MS)联用在低挥发性化合物分析中的应用
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-05-03 DOI: 10.1016/j.ijms.2025.117461
Stephanie Rankin-Turner , Satoshi Ninomiya , Haruo Shimada , Kazumasa Kinoshita , Kenzo Hiraoka
{"title":"Miniature APCI ion source using AC corona discharge in a PFA tube: its application to the analysis of low-volatility compounds coupled with heat pulse desorption mass spectrometry (HPD/MS)","authors":"Stephanie Rankin-Turner ,&nbsp;Satoshi Ninomiya ,&nbsp;Haruo Shimada ,&nbsp;Kazumasa Kinoshita ,&nbsp;Kenzo Hiraoka","doi":"10.1016/j.ijms.2025.117461","DOIUrl":"10.1016/j.ijms.2025.117461","url":null,"abstract":"<div><div>DC corona discharge has long been used as the APCI ion source. In 2013, Habib et al. first proposed AC corona discharge as an APCI ion source and found that it is superior to DC as an ambient ion source [1]. In this study, an ion source using AC corona enclosed in a PFA (perfluoroalkoxy) tube (i.d.: 2 mm) was developed as a miniature APCI ion source coupled with heat pulse desorption mass spectrometry (HPD-MS) and used for the desorption of low-volatility compounds. Diverse materials were introduced, demonstrating the potential to apply the miniature ion source to gas-phase analytes, liquid samples, and solid materials in their native state. The modified technique was utilized in the analysis of a range of samples, including solid and liquid pharmaceuticals, food products, plant material, insects, and human biofluids, highlighting the wide applicability of the miniature APCI ion source across diverse sample types and fields of study.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117461"},"PeriodicalIF":1.6,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922788","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
Determining β-monosaccharide head group composition with high-resolution cyclic ion mobility separations coupled to tandem mass spectrometry as a first step for unknown cerebroside analysis 高分辨率环离子迁移分离耦合串联质谱法测定β-单糖头基团组成作为未知脑苷分析的第一步
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-04-25 DOI: 10.1016/j.ijms.2025.117459
Cameron N. Naylor, Gabe Nagy
{"title":"Determining β-monosaccharide head group composition with high-resolution cyclic ion mobility separations coupled to tandem mass spectrometry as a first step for unknown cerebroside analysis","authors":"Cameron N. Naylor,&nbsp;Gabe Nagy","doi":"10.1016/j.ijms.2025.117459","DOIUrl":"10.1016/j.ijms.2025.117459","url":null,"abstract":"<div><div>Cerebrosides, a class of biologically important lipids, are comprised of a monosaccharide head group along with their ceramide tail. However, their accurate characterization is challenging because of the isomerism in both the tail, from potential double bond positioning, or in the head from monosaccharide composition and α/β anomericity. In this work, we focused on tackling the identification of the β-monosaccharide head group, as either glucose or galactose, in various cerebroside isomers as well as demonstrating how our methodology could be applied to unknowns found in a porcine extract. To achieve this, we performed collision-induced dissociation prior to cyclic ion mobility separations to generate monosaccharide fragment ions from the starting cerebroside precursor ions. With this pre-cIMS CID approach, we observed that the cIMS separations of the fragment ions were diagnostic of the β-monosaccharide head group composition (i.e., glucose versus galactose), regardless of the ceramide tail length. From there, we demonstrated an example of how this methodology could also be applied to cerebrosides found in a porcine extract and a framework for how this approach could be added to existing workflows in developing collision cross section databases. Overall, we envision that our developed pre-cIMS CID-based approach will be a complementary and orthogonal tool to existing ones in glycolipidomics workflows.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"514 ","pages":"Article 117459"},"PeriodicalIF":1.6,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887651","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
Effect of the Tyr5 and His6 substituent groups on the zinc affinities and conformational structures of the acetyl-His1-Cys2-Gly3-Pro4-X5-X6-Cys7 heptapeptides Tyr5和His6取代基对乙酰- his1 - cys2 - gly3 - pro4 - x5 - x6 - cys7七肽的锌亲和力和构象结构的影响
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-04-23 DOI: 10.1016/j.ijms.2025.117458
Richmond A. Adomako, Michael B. Owusu, Rebekah Oberdick, Kwabena N. Senyah, Perfect Asare, Laurence A. Angel
{"title":"Effect of the Tyr5 and His6 substituent groups on the zinc affinities and conformational structures of the acetyl-His1-Cys2-Gly3-Pro4-X5-X6-Cys7 heptapeptides","authors":"Richmond A. Adomako,&nbsp;Michael B. Owusu,&nbsp;Rebekah Oberdick,&nbsp;Kwabena N. Senyah,&nbsp;Perfect Asare,&nbsp;Laurence A. Angel","doi":"10.1016/j.ijms.2025.117458","DOIUrl":"10.1016/j.ijms.2025.117458","url":null,"abstract":"<div><div>In this study, we investigate the influence of the Tyr<sub>5</sub> and His<sub>6</sub> substituent groups on the zinc-binding affinities and conformational properties of a series of acetylated heptapeptides, acetyl-His<sub>1</sub>-Cys<sub>2</sub>-Gly<sub>3</sub>-Pro<sub>4</sub>-X<sub>5</sub>-X<sub>6</sub>-Cys<sub>7</sub> focusing on the impacts where X<sub>5</sub>-X<sub>6</sub> are either Tyr<sub>5</sub>-Gly<sub>6</sub>, Tyr<sub>5</sub>-His<sub>6</sub>, Gly<sub>5</sub>-Gly<sub>6</sub>, or Gly<sub>5</sub>-His<sub>6</sub>. Utilizing traveling-wave ion mobility-mass spectrometry and molecular modeling techniques we analyze the zinc binding interactions and peptide coordination behavior. The zinc binding peptides (ZBPs) relative zinc affinities were measured across pH 5 to pH 10 by monitoring the solution-phase formation of the [ZBP+Zn(II)]<sup>−</sup> complex by utilizing native MS in negative ion mode to preserve the solution-phase binding of Zn(II) to the peptides. Furthermore, their relative gas-phase Zn(II) affinities were measured using competitive threshold collision-induced dissociation (TCID) of the [ZBP+Zn(II)+NTA]<sup>−</sup> complex, by modeling the two competing dissociation channels: [ZBP+Zn(II)]<sup>−</sup> + NTA or [Zn(II)+NTA]<sup>−</sup> + ZBP, where NTA is nitrilotriacetic acid. Our examinations also tested whether there was an effect of the formation of the [ZBP+Zn(II)+NTA]<sup>−</sup> complexes from solutions at different pHs, before they are electrosprayed into the gas-phase for the TCID analyses. Both solution- and gas-phase measurements predicted the heptapeptide with the Gly<sub>5</sub>-His<sub>6</sub> residues had the greatest zinc affinity and that the presence of Tyr<sub>5</sub> and His<sub>6</sub> altered the zinc affinity and induced distinct conformational changes due to changes in the coordination of the zinc. This research enhances our understanding of zinc-peptide interactions, with implications for the design of peptide-based metalloproteins, which may guide the design of novel ZBPs for therapeutic, biotechnological or environmental remediation applications.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"513 ","pages":"Article 117458"},"PeriodicalIF":1.6,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882961","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
Mass spectrometry structural analysis of intrinsically disordered phosphoproteins 内在无序磷蛋白的质谱结构分析
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-04-17 DOI: 10.1016/j.ijms.2025.117455
Carter Lantz , Muhammad A. Zenaidee , Denise Tran , Karl Biggs , Gal Bitan , Rachel R. Ogorzalek Loo , Joseph A. Loo
{"title":"Mass spectrometry structural analysis of intrinsically disordered phosphoproteins","authors":"Carter Lantz ,&nbsp;Muhammad A. Zenaidee ,&nbsp;Denise Tran ,&nbsp;Karl Biggs ,&nbsp;Gal Bitan ,&nbsp;Rachel R. Ogorzalek Loo ,&nbsp;Joseph A. Loo","doi":"10.1016/j.ijms.2025.117455","DOIUrl":"10.1016/j.ijms.2025.117455","url":null,"abstract":"<div><div>Phosphorylation is a ubiquitous protein modification that is known to play important roles in many biological phenomena including cell signaling, the opening and closing of membrane protein channels, and even triggering of amyloid protein aggregation. Despite the effects phosphorylation has on protein function, the impact phosphorylation has on the structure of proteins is not well understood. To determine how phosphorylation affects the structure of proteins, top-down mass spectrometry (TD-MS) and ion mobility-mass spectrometry (IM-MS) were performed on various phosphorylated proteins and their dephosphorylated proteoforms. TD-MS with collision- and electron-based fragmentation techniques was utilized to locate phosphorylation sites on the intrinsically disordered amyloid proteins β-casein and α-synuclein. TD-MS also provided evidence that alkaline phosphatase dephosphorylates β-casein from the N-terminus to the C-terminus. Furthermore, IM-MS of common phosphorylated proteins such as β-casein, α-casein, ovalbumin, and phosvitin indicates that phosphorylation promotes compaction of protein structure in denaturing as well as native conditions. Increases in abundance of more compact conformers are also observed when the disease related amyloid protein α-synuclein is phosphorylated at serine 129. We interpret the increased abundance of more compact conformers when proteins are phosphorylated as evidence that salt bridges form between negatively charged phosphates and positively charged residues, which alters protein structure. Salt bridge formation due to phosphorylation could be a mechanism for regulating protein function and be responsible for many of the phenomena observed in nature.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"513 ","pages":"Article 117455"},"PeriodicalIF":1.6,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143845025","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
Residue-specific pathways in peptide fragmentation: The role of aromatic side chain in a3 ion formation from b3 ion 肽破碎过程中的残基特异性途径:芳香侧链在由 b3 离子形成 a3 离子中的作用
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-04-14 DOI: 10.1016/j.ijms.2025.117457
A. Emin Atik , Sila Karaca , Talat Yalcin
{"title":"Residue-specific pathways in peptide fragmentation: The role of aromatic side chain in a3 ion formation from b3 ion","authors":"A. Emin Atik ,&nbsp;Sila Karaca ,&nbsp;Talat Yalcin","doi":"10.1016/j.ijms.2025.117457","DOIUrl":"10.1016/j.ijms.2025.117457","url":null,"abstract":"<div><div>Peptide fragmentation chemistry is essential for the sequence elucidation of proteins through tandem mass spectrometry (MS/MS). In this study, we examine the gas-phase fragmentation of <em>b</em><sub>3</sub> ions from model tripeptides under low-energy CID conditions, focusing on the pathway leading to the stable formation of <em>a</em><sub>3</sub> ions from <em>b</em><sub>3</sub> ions. The study utilized C-terminal amidated model tripeptides, including YGG-NH<sub>2</sub>, GYG-NH<sub>2</sub>, and GGX-NH<sub>2</sub>, where X represents D, E, H, Q, C, S, F, and Y. Our results reveal that only tripeptides with phenylalanine (F) and tyrosine (Y) as the third residue yield <em>a</em><sub>3</sub> ions upon <em>b</em><sub>3</sub> ion fragmentation under the applied experimental conditions, suggesting a unique stabilizing role of aromatic side chains in facilitating this pathway. Our theoretical studies indicate that the <em>a</em><sub>3</sub> ions from GGF-NH<sub>2</sub> and GGY-NH<sub>2</sub> preferentially adopt an energetically favored linear imine-protonated isomer, which is lower in energy by 3.29 kcal/mol and 4.17 kcal/mol, respectively, compared to their 7-membered ring isomers protonated at the ring imine. The latter structure has been previously assigned for the GGG sequence as a predominant structure, supported by IR spectroscopy and DFT calculations <em>(JACS, 2010, 132, 14,766–14779)</em>. We proposed a plausible fragmentation mechanism for the <em>a</em><sub>3</sub> ions based on the linear imine-protonated structure. These findings provide insights into residue-specific fragmentation mechanisms and enhance our understanding of peptide ion dissociation, particularly in small peptides.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"513 ","pages":"Article 117457"},"PeriodicalIF":1.6,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143828450","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
Approaches with different reaction gases for the determination of iron in rare earth samples based on on-mass mode by inductively coupled plasma tandem mass spectrometer 电感耦合等离子体串联质谱计在非质量模式下测定稀土样品中铁的方法
IF 1.6 3区 化学
International Journal of Mass Spectrometry Pub Date : 2025-04-14 DOI: 10.1016/j.ijms.2025.117456
Zhe Fang , Haizhou Wang , Lei Wang , Kai Li
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