Quantitative mass spectrometry imaging (qMSI): A tutorial By Russell R. Kibbe and David C. Muddiman
(Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - April 9, 2024 Category: Chemistry Authors: Russell R. Kibbe,
David C. Muddiman Tags: COVER STORY Source Type: research
Characterization of PEGylation sites in Neulasta and a biosimilar candidate with a combined fragmentation strategy in mass spectrometry analysis
In this study, we applied a combination of techniques, including post-column addition of triethylamine in reversed-phase liquid chromatography –mass spectrometry (RPLC-MS) to determine the intact molecular mass, and in-source fragmentation (ISF) and higher-energy collision dissociation–tandem mass spectrometry (HCD-MS/MS) to identify the PEGylation site. Our results show that both the pegfilgrastim biosimilar candidate and Neulasta lot s are mono-PEGylated at the N-terminal end. Furthermore, we show that the combined ISF and HCD-MS/MS method can be used for identifying the PEGylation sites in the diPEGylated variant of...
Source: Journal of Mass Spectrometry - April 2, 2024 Category: Chemistry Authors: Navin Rauniyar,
Alyssa J. Togle,
Rachel A. Ronci,
Diego Reyes,
Xuemei Han Tags: RESEARCH ARTICLE Source Type: research
Simplified processing and rapid quantification of buprenorphine, norbuprenorphine, and their conjugated metabolites in human plasma using UPLC –MS/MS: Assessment of buprenorphine exposure during opioid use disorder treatment
AbstractOpioid use disorder (OUD) is a chronic neurobehavioral ailment and is prevalent in pregnancy. OUD is commonly treated with methadone or buprenorphine (BUP). Pregnancy is known to alter the pharmacokinetics of drugs and may lead to changes in drug exposure and response. A simple, specific, and sensitive analytical method for measuring the parent drug and its metabolites is valuable for assessing the impact of pregnancy on drug exposure. A new liquid chromatography –tandem mass spectrometric method that utilized a simple protein precipitation procedure for sample preparation and four deuterated internal standards f...
Source: Journal of Mass Spectrometry - March 20, 2024 Category: Chemistry Authors: Wenchen Zhao,
Osama Y. Alshogran,
Hongfei Zhang,
Anand Joshi,
Elizabeth E. Krans,
Steve Caritis,
Imam H. Shaik,
Raman Venkataramanan Tags: RESEARCH ARTICLE Source Type: research
Crowd control of ions in the Astral analyzer
AbstractSpace charge effects are the Achilles' heel of all high-resolution ion optical devices. In time-of-flight mass analyzers, these may manifest as reduction of resolving power, mass measurement shift, peak coalescence, and/or transmission losses, while highly sensitive modern ion sources and injection devices ensure that such limits are easily exceeded. Space charge effects have been investigated, by experiment and simulation study, for the astral multi-reflection analyzer, incorporating ion focusing via a pair of converging ion mirrors, and fed by a pulsed extraction ion trap. Major factors were identified as the res...
Source: Journal of Mass Spectrometry - March 19, 2024 Category: Chemistry Authors: Hamish Stewart,
Dmitry Grinfeld,
Johannes Petzoldt,
Bernd Hagedorn,
Michael Skoblin,
Alexander Makarov,
Christian Hock Tags: RESEARCH ARTICLE Source Type: research
Estimation of thermodynamic and physicochemical properties of the alkali astatides: On the bond strength of molecular astatine (At2) and the hydration enthalpy of astatide (At −)
AbstractThe recent accurate and precise determination of the electron affinity (EA) of the astatine atom At0 warrants a re-investigation of the estimated thermodynamic properties of At0 and astatine containing molecules as thisEA was found to be much lower (by 0.4 eV) than previous estimated values. In this contribution we estimate, from available data sources, the following thermodynamic and physicochemical properties of the alkali astatides (MAt, M = Li, Na, K, Rb, Cs): their solid and gaseous heats of formation, lattice and gas-phase binding enthalp ies, sublimation energies and melting temperatures. Gas-phase ch...
Source: Journal of Mass Spectrometry - March 16, 2024 Category: Chemistry Authors: Peter C. Burgers,
Lona Zeneyedpour,
Theo M. Luider,
John L. Holmes Tags: RESEARCH ARTICLE Source Type: research
Quantitative mass spectrometry imaging (qMSI): A tutorial
AbstractMass spectrometry imaging (MSI) is an analytical technique that enables the simultaneous detection of hundreds to thousands of chemical species while retaining their spatial information; usually, MSI is applied to biological tissues. Combining these elements can create ion images, which allows for the identification and localization of multiple chemical species within the sample. Being able to produce molecular images of biological tissues has already impacted the study of health and disease; however, the next logical step is being able to combine MSI with quantitative mass spectrometry methods to both quantify and...
Source: Journal of Mass Spectrometry - March 15, 2024 Category: Chemistry Authors: Russell R. Kibbe,
David C. Muddiman Tags: TUTORIAL Source Type: research
A general, most basic rule for ion dissociation: Protonated molecules
AbstractContrary to the common but potentially misleading belief that when a protonated molecule is excited, it is its most stable protomer that will mandatorily dissociate, we demonstrate herein that, when rationalizing or predicting the chemistry of such ions, we should always search for the most labile protomer. This “most labile protomer” rule, based on the mobile proton model, states therefore that when a protonated molecule is heated, during ionization or by collisions for instance, the loosely bonded proton (H+) can acquire enough energy to detach itself from the most basic site of the molecule and then freely ...
Source: Journal of Mass Spectrometry - March 7, 2024 Category: Chemistry Authors: Adriano Reis,
Rodinei Augusti,
Marcos N. Eberlin Tags: RESEARCH ARTICLE Source Type: research
Spatial neurolipidomics —MALDI mass spectrometry imaging of lipids in brain pathologies
AbstractGiven the complexity of nervous tissues, understanding neurochemical pathophysiology puts high demands on bioanalytical techniques with respect to specificity and sensitivity. Mass spectrometry imaging (MSI) has evolved to become an important, biochemical imaging technology for spatial biology in biological and translational research. The technique facilitates comprehensive, sensitive elucidation of the spatial distribution patterns of drugs, lipids, peptides, and small proteins in situ. Matrix-assisted laser desorption ionization (MALDI)-based MSI is the dominating modality due to its broad applicability and fair ...
Source: Journal of Mass Spectrometry - March 6, 2024 Category: Chemistry Authors: Durga Jha,
Kaj Blennow,
Henrik Zetterberg,
Jeffrey N. Savas,
J örg Hanrieder Tags: REVIEW ARTICLE Source Type: research
Discerning the stability behaviour of mavacamten availing liquid chromatography ‐mass spectrometry and nuclear magnetic resonance spectroscopy: In silico toxicity and mutagenicity prediction of degradation products
AbstractThe present study aimed to separate, identify, and characterise the degradation products formed when mavacamten is exposed to stress degradation as well as the stability of the drug in various environments and also to understand its degradation chemistry. Prediction ofin silico toxicity and mutagenicity was aimed at the observed degradation products. Stress degradation along with stability studies and degradation kinetics were performed on mavacamten, and separation of degradation products was carried out by high-performance liquid chromatography. Tandem mass spectrometry studies were executed to characterise the s...
Source: Journal of Mass Spectrometry - March 6, 2024 Category: Chemistry Authors: Vijaya Madhyanapu Golla,
Mallika Kalyan,
Upasana Gholap,
Hara Prasad Padhy,
Roshitha K. Ramachandran,
Gananadhamu Samanthula Tags: RESEARCH ARTICLE Source Type: research
Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety
AbstractBenzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI-MS) methods. These parameters are evaluated using B3LYP/6-311++** density functional theory (DFT) implemented on Gaussian code. Ion –molecule chemistry through the s...
Source: Journal of Mass Spectrometry - March 6, 2024 Category: Chemistry Authors: Manjeet Bhatia Tags: RESEARCH ARTICLE Source Type: research
