International Journal of Mass Spectrometry最新文献

{"title":"Low pressure-alternating current glow discharge ion source for mass spectrometry","authors":"Lulu Shi ,&nbsp;Ahsan Habib ,&nbsp;Lei Bi ,&nbsp;Luhong Wen","doi":"10.1016/j.ijms.2024.117343","DOIUrl":"10.1016/j.ijms.2024.117343","url":null,"abstract":"<div><div>For social security and safety, the sensitive explosives detection is crucial. Mass spectrometry (MS), a unique technique that may immediately reveal information about molecular structure, is considered as the “gold standard” in analytical science. Both science and technology now frequently employ MS-based techniques. This study developed an air-based low-pressure alternating current glow discharge (LP-acGD) ion source for MS to investigate its ionization efficiency in both positive and negative ion modes. The LP-acGD ion source gave O₃^−•, CO₃^−•, HCO₃⁻, HCO₄⁻, NO₂⁻ and NO₃⁻ ions that appeared at <em>m/z</em> 48, 60, 61, 77, 46 and 62, respectively in negative ion mode, some of these contributed to the formation of adduct ions. In positive ion mode, only protonated acetone, [Acetone + H]⁺ <em>m/z</em> 59, was detected at the beginning of the total ion current when 15 and 5 V were applied at orifices 1 and 2, respectively. However, the background ion signals were stabilized by protonated acetone and water cluster ions [(H₂O)_n + H]⁺ (n = 3, 4) as applied voltages were 40 and 0 V at orifices 1 and 2, respectively. Hydrogen peroxide, 3,4-dinitrotoluene, nitric acid, hexafluorobenzene, triacetone triperoxide and basil leaf were taken as model samples to investigate the efficiency of the ion source. In negative ion mode, H₂O₂ and HNO₃ gave [H₂O₂+O₂]^- <em>m/z</em> 66 and [HNO₃+NO₃]^- <em>m/z</em> 125, whereas 3,4-DNT and HFB exhibited mostly molecular ions. In positive ion mode, TATP yielded fragment ions of [C₃H₆O₂+H]⁺ <em>m/z</em> 75 and [C₃H₆O₃+H]⁺ <em>m/z</em> 91. The present method has been validated for detection and quantification of H₂O₂ and HNO₃. Ion formation mechanisms are also discussed.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"506 ","pages":"Article 117343"},"PeriodicalIF":1.6,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312020","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}

{"title":"Making OzID go FFASTer: Combining stable-isotope tagging with ozone-induced dissociation to uncover changes in fatty acid unsaturation within neurosecretory cells","authors":"Lachlan J. Jekimovs ,&nbsp;Isaac O. Akefe ,&nbsp;Tristan P. Wallis ,&nbsp;Reuben S.E. Young ,&nbsp;Samuel C. Brydon ,&nbsp;Frédéric A. Meunier ,&nbsp;Berwyck L.J. Poad ,&nbsp;Stephen J. Blanksby","doi":"10.1016/j.ijms.2024.117342","DOIUrl":"10.1016/j.ijms.2024.117342","url":null,"abstract":"<div><div>Despite lipids providing a major contribution to the mass of the brain, at the molecular level, the brain lipidome remains incompletely described and the functions of many of the species identified to date are unknown. Recently, unusual unsaturated fatty acids –with carbon-carbon double bonds in positions not predicted by canonical lipid metabolism– were identified in the mouse brain. The extent to which these unusual lipids contribute to neurochemical processes presents a significant gap in knowledge that is challenging to close due to technological impediments to the detection and tracing of such novel fatty acids. Here we deploy state-of-the-art mass spectrometric methods coupled with diagnostic ion-molecule reactions in the form of ozone-induced dissociation to enable detection and relative quantification of unsaturated fatty acids in an <em>in vitro</em> brain model based on the PC12 cell line. This approach revealed the presence of abundant populations of non-canonical fatty acids, including FA 16:1<em>n-</em>10,<em>cis</em> (sapienic acid) and FA 18:1<em>n-</em>10,<em>cis</em> (dihomosapienic acid), in extracts from PC-12 cell lines. Neither of these fatty acids have previously been reported in neurons or neurosecretory-like cells, with both demonstrated to increase between 2 and 4-fold in relative abundance upon active stimulation.</div></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"506 ","pages":"Article 117342"},"PeriodicalIF":1.6,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319202","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}

{"title":"Determination of dimethyl sulfate genotoxic impurity in pantoprazole sodium sesquihydrate by derivatization method and UPLC/MS","authors":"Tayfun Çeğil,&nbsp;Alper Yardımcı,&nbsp;Neval Sevinç,&nbsp;Zahit Pamukçu","doi":"10.1016/j.ijms.2024.117330","DOIUrl":"10.1016/j.ijms.2024.117330","url":null,"abstract":"<div><p>In this study, a new method has been developed and, the method has been validated to analyze dimethyl sulfate (DMS) which known as a genotoxic impurity. DMS has been detected in trace levels within the drug substance pantoprazole sodium sesquihydrate using the derivatization method. Triethylamine has been used as derivatization reagent. Due to the highly polar nature of the derivatization product, which is a quaternary ammonium ion, a polar retention Hilic column has been used for chromatographic separation. The Waters QDA detector has been used in the single ion recording (SIR) mode at <em>m</em>/<em>z</em> 116 for the detection of the quaternary ammonium ion. In this study, the recovery rates have been achieved within the range of 96.46–105.98%. The LOD has been determined as 1.94E-07 mg/mL, and the LOQ has been determined as 6.46E-07 mg/mL. From the results, it can be said that the improved method in this study, would enables fast and reliable solutions for routine quality control analyses for DMS in API companies that especially is producing PSS.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"506 ","pages":"Article 117330"},"PeriodicalIF":1.6,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233636","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}

{"title":"Evaluation of MagneTOF detector signals for the determination of many-ion bunches","authors":"Florian Simke,&nbsp;Paul Fischer,&nbsp;Lutz Schweikhard","doi":"10.1016/j.ijms.2024.117337","DOIUrl":"10.1016/j.ijms.2024.117337","url":null,"abstract":"<div><p>In preparation of space-change studies a MagneTOF detector is evaluated for bunches with a wide range of ion numbers. The detector is calibrated based on the comparison between single-ion counting and ion-bunch-signal integration. This allows to determine up to several ten thousands of ions in a bunch with a FWHM of about <span><math><mrow><mn>700</mn><mspace></mspace><mi>ns</mi></mrow></math></span>, the integrated signal of which increases linearly with the ion number. Furthermore, this detector limit can be circumvented using transmission-limiting elements in front of the detector. Based on this, ion bunches are investigated up to several million ions, which are prepared with a linear Paul trap. Thus, in addition to the MagneTOF detector this trap is characterized with respect to its space-charge limits at low potential-well depth.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"506 ","pages":"Article 117337"},"PeriodicalIF":1.6,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387380624001489/pdfft?md5=e5709947d69dd2306df0656bec6b1120&pid=1-s2.0-S1387380624001489-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142243598","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}

{"title":"A multi-reflection time-of-flight analyzer with a long focus lens","authors":"Hamish Stewart,&nbsp;Dmitry Grinfeld,&nbsp;Aivaras Venckus,&nbsp;Amelia Peterson,&nbsp;Bernd Hagedorn,&nbsp;Robert Ostermann,&nbsp;Eduard Denisov,&nbsp;Matthew Garland,&nbsp;Alexander Wagner,&nbsp;Alexander Makarov,&nbsp;Christian Hock","doi":"10.1016/j.ijms.2024.117329","DOIUrl":"10.1016/j.ijms.2024.117329","url":null,"abstract":"<div><p>Multi-reflection time-of-flight (MR-ToF) analyzers must control the transversal ion dispersion, orthogonal to the axis of reflection, conventionally via periodic refocusing, or more recently the shaped electrode structure adopted by the Astral analyzer. In principle, the complexity of the dispersion control on every oscillation may be avoided at a cost of a smaller number of oscillations, during which the dispersion doesn't exceed the limit of unrecoverable overlap. A method of dispersion control has been demonstrated experimentally and in simulation, whereby the ion beam is configured by a long focus trans-axial lens made of a pair of quasi-elliptical plates mounted above and below the ion beam, in order to optimize the spatial spread of the ions at a distant detector. The collimation concept was shown to effectively control beam expansion. For experimental confirmation, a prototype Astral analyzer was modified, and resolving power above 70k demonstrated.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117329"},"PeriodicalIF":1.6,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142129606","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}

{"title":"Assessing the additivity of mass distribution-based isotopic shifts in high-resolution cyclic ion mobility separations","authors":"Noah D. Roberts,&nbsp;David L. Williamson,&nbsp;Gabe Nagy","doi":"10.1016/j.ijms.2024.117328","DOIUrl":"10.1016/j.ijms.2024.117328","url":null,"abstract":"<div><p>Recent advancements in high-resolution ion mobility spectrometry-mass spectrometry (IMS-MS) have enabled the separation of isotopologues and isotopomers based on their mass distribution-based isotopic shifts (i.e., changes in center of mass and moments of inertia). To better understand the fundamental nature of these isotopic shifts, we investigated whether they were additive in nature by introducing varying isotopic substitutions (e.g., ¹³C, ²H/D, and ⁸¹Br) through either hydrogen deuterium exchange or permethylation. From there, we measured the relative arrival times between light and heavy isotopologues with high-resolution cyclic ion mobility separations. Globally, we observed that the isotopic shifts were approximately additive in nature regardless of the molecule system or specific isomer studied. Furthermore, we discovered that additivity occurs in the isotopic shifts irrespective of the absolute shift, potentially indicating this observation may be more global in nature. We believe that our findings will serve to better understand the fundamental nature of mass distribution-based isotopic shifts and will inform theoretical ion mobility calculations in the future.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117328"},"PeriodicalIF":1.6,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142058409","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}

{"title":"A trapped ion mobility enabled Fourier transform ion cyclotron resonance mass spectrometer for infrared ion spectroscopy at FELIX","authors":"Kas J. Houthuijs ,&nbsp;Lara van Tetering ,&nbsp;Jelle L. Schuurman ,&nbsp;Christopher A. Wootton ,&nbsp;Christoph R. Gebhardt ,&nbsp;Mark E. Ridgeway ,&nbsp;Giel Berden ,&nbsp;Jonathan Martens ,&nbsp;Jos Oomens","doi":"10.1016/j.ijms.2024.117323","DOIUrl":"10.1016/j.ijms.2024.117323","url":null,"abstract":"<div><p>We report the installation of a new infrared ion spectroscopy platform at the free-electron laser facility FELIX, based on a Bruker SolariX Fourier Transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with a trapped ion mobility spectrometry (TIMS) stage. The instrument allows one to record infrared multiple-photon dissociation (IRMPD) spectra for mass and mobility selected ions, produced by a range of ion sources. We describe two strategies to achieve consistent overlap between the laser beam and the ion packet. Removing the original ECD cathode significantly enhanced the IR transmission and the overlap with the ion cloud, resulting in improved IRMPD yield per pulse. Enhancement of the photodissociation yield is observed when multiple pulses are used, as there is negligible collisional deactivation in the ultra-high vacuum trapping region of the ICR cell. We compare IRMPD spectra recorded on the new platform with IRMPD spectra of the same species recorded on one of our 3D-quadrupole ion trap platforms. We demonstrate the instrument’s performance using a sample containing a mixture of two trisaccharides. Mobility selection allows us to record individual IR spectra for the two isomeric species. This multi-modal platform, encompassing liquid chromatography, ion mobility spectrometry, ultra-high resolution (tandem) mass spectrometry, infrared ion spectroscopy (and soon also mass spectrometry imaging), is available to users at the FELIX facility.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117323"},"PeriodicalIF":1.6,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387380624001349/pdfft?md5=c297eaa19b97a2c5962dd6fa46ae8015&pid=1-s2.0-S1387380624001349-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142021536","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}

{"title":"The IJMS Young Scientist Feature: A special article collection featuring perspectives and critical insights from early career mass spectrometrists around the globe","authors":"Julia Laskin,&nbsp;Zheng Ouyang,&nbsp;Isabelle Fournier,&nbsp;Stephen Blanksby","doi":"10.1016/j.ijms.2024.117327","DOIUrl":"10.1016/j.ijms.2024.117327","url":null,"abstract":"","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117327"},"PeriodicalIF":1.6,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142040603","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}

{"title":"Structures and unimolecular chemistry of alkali metal cation complexes with glutathione in the gas phase","authors":"Mahsa Sharifi ,&nbsp;Estelle Loire ,&nbsp;Jonathan Martens ,&nbsp;Travis D. Fridgen","doi":"10.1016/j.ijms.2024.117309","DOIUrl":"10.1016/j.ijms.2024.117309","url":null,"abstract":"<div><p>This study investigates the unimolecular reactions of glutathione complexes with alkali metal cations in the gas phase through sustained off-resonance irradiation collision-induced dissociation and examines their structures using a combination of infrared multiphoton dissociation spectroscopy and computational techniques. Under soft CID conditions, glutathione complexes with charge-dense cations such as Li⁺, Na⁺, and K⁺ show significant fragmentation of glutathione, while complexes with heavier cations, Rb⁺ and Cs⁺, primarily undergo loss of glutathione. This behavior is attributed to the stronger non-covalent binding between smaller metal cations and glutathione, which competes with the dissociation thresholds of covalent interactions within the peptide complex. Using CREST, a tool for determining trial structures which were submitted to density functional theory calculations, a thorough investigation of the conformational space revealed many possible structures, including pentacoordinated structures for the Na⁺ and K⁺ complexes, as well as tetra-tri-, bi-, and monocoordinated structures along with zwitterionic structures for all metal cation/GSH complexes. For all alkali metal cation complexes, the thermodynamically most stable structures were found to be tetracoordinated A-type structures where the metal cation is bound to the amine nitrogen and three of the carbonyl oxygens—all except O2, the amide between glycine and cysteine. These computed infrared spectra for these lowest energy complexes were also consistent with the experimental vibrational spectra in the fingerprint region. Based on relative energies and the comparison of computed and experimental infrared spectra in the fingerprint region, the tetracoordinate A-type structures are concluded to be the dominant forms of the [M(GSH)]⁺ complexes in the gas phase.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117309"},"PeriodicalIF":1.6,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142095182","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}

{"title":"IRMPD spectroscopy of deprotonated selenocysteine - The 21st proteinogenic amino acid","authors":"Davide Corinti ,&nbsp;Giel Berden ,&nbsp;Jos Oomens ,&nbsp;Bruno Martinez-Haya ,&nbsp;Simonetta Fornarini ,&nbsp;Maria Elisa Crestoni","doi":"10.1016/j.ijms.2024.117322","DOIUrl":"10.1016/j.ijms.2024.117322","url":null,"abstract":"<div><p>The effect of deprotonation on the structure and stability of the 21st proteinogenic amino acid selenocysteine, generated as bare deprotonated species by electrospray ionization, has been investigated by infrared multiple photon dissociation (IRMPD) spectroscopy over an extended frequency range (700-3600 cm⁻¹), encompassing both the fingerprint and X–H (X = C, N, O) stretching ranges. IRMPD spectra, interpreted by anharmonic DFT calculations, provide evidence of a thermally averaged ion population of two types of low-lying canonical conformers deprotonated at the selenol (Se–H) group and involved in different H-bonding motifs.</p><p>The broadened and diffuse band structures observed in the H-stretching range are well interpreted by Born-Oppenheimer molecular dynamics computations that provide a valuable description of the flexible backbone arrangements of Sec and of the proton sharing dynamics in the Se–HO and Se–HN moieties.</p><p>Other prototropic isomers, deprotonated at the carboxylic group or with a zwitterionic structure, should not be significantly populated, according to their higher free energy and calculated IR spectra inconsistent with experimental evidence.</p></div>","PeriodicalId":338,"journal":{"name":"International Journal of Mass Spectrometry","volume":"505 ","pages":"Article 117322"},"PeriodicalIF":1.6,"publicationDate":"2024-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1387380624001337/pdfft?md5=3ca15d27266b9fd3e1934f5a82a7eb7c&pid=1-s2.0-S1387380624001337-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141992756","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}