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Ion mobility spectrometry

Jong Wha Lee, Hyun Hee L Lee, Kimberly L Davidson, Matthew F Bush, Hugh I Kim
The investigation of ion structures based on a combination of ion mobility mass spectrometry (IM-MS) experiments and theoretical collision cross section (CCS) calculations has become important to many fields of research. However, the accuracy of current CCS calculations for ions in nitrogen drift gas limits the information content of many experiments. In particular, few studies have evaluated and attempted to improve the theoretical tools for CCS calculation in nitrogen drift gas. In this study, based on high-quality experimental measurements and theoretical modeling, a comprehensive evaluation of various aspects of CCS calculations in nitrogen drift gas is performed...
March 21, 2018: Analyst
Shouhong Gao, Zhipeng Wang, Xinfang Xie, Chunhua You, Yang Yang, Yanhai Xi, Wansheng Chen
First-line anti-tuberculosis drugs are playing vital roles for curbing rapid spread of tuberculosis. Multidrug therapies are commonly applied in clinical to achieve better treatment outcomes. However, drug resistance and adverse reactions come along with this therapies and therapeutic drug monitoring is a feasible way to precaution them. For this reasons, a simple and sensitive method based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) and single protein precipitation was developed and validated for simultaneously quantifying of pyrazinamide, isoniazid, ethambutol, streptomycin and rifampicin in human plasma...
March 2018: Tuberculosis
Yi Zhou, Qingqing Chang, Wenjie Wang, Xiaofang Zhang, Fang Zhou, Jianguo Sun, Guangji Wang, Ying Peng
FY363 is a new chemical entity of gemcitabine analog, which has been shown to have a significant inhibitory effect on cell proliferation in a variety of tumor cell lines in vitro. As a carbamate derivative, FY363 would be converted to the active metabolite gemcitabine through enzyme action in vivo. In order to clarify the exposure of FY363 prototype and its metabolite gemcitabine in vivo after administration of FY363, a sensitive and specific liquid chromatography tandem mass spectrometry (LC-MS/MS) was developed and validated to simultaneously determine FY363 and gemcitabine in rat plasma after liquid-liquid extraction with ethyl acetate...
March 14, 2018: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Marek Dziadosz
Multiple analyte adduct formation was examined and discussed in the context of reproducible signal detection in liquid chromatography-tandem mass spectrometry applied in the analysis of biologically-related samples. Appropriate infusion solutions were prepared in H2 O/methanol (3/97, v/v) with 1 mM sodium acetate and 10 mM acetic acid. An API 4000 QTrap tandem mass spectrometer was used for experiments performed in the negative scan mode (-Q1 MS) and the negative enhanced product ion mode (-EPI). γ‑Hydroxybutyrate and its deuterated form were used as model compounds to highlight both the complexity of adduct formation in popular mobile phases used and the effective signal compensation by the application of isotope-labelled analytes as internal standards...
March 15, 2018: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Sahar Sallam, Ivan Dolog, Bradford A Paik, Xinqiao Jia, Kristi L Kiick, Chrys Wesdemiotis
The sequence and helical content of two alanine-rich peptides (AQK18 and GpAQK18, Gp: L-propargylglycine) and their conjugates with poly(ethylene glycol) (PEG) have been investigated by multidimensional mass spectrometry (MS), encompassing electrospray ionization (ESI) or matrix-assisted laser desorption/ionization (MALDI) interfaced with tandem mass spectrometry (MS2 ) fragmentation and shape-sensitive separation via ion mobility mass spectrometry (IM-MS). The composition, sequence, and molecular weight distribution of the peptides and bioconjugates were identified by MS and MS2 experiments, which also confirmed the attachment of PEG at the C-terminus of the peptides...
March 19, 2018: Biomacromolecules
Ziqing Kong, Shaodong Jia, Anna Lena Chabes, Patrik Appelblad, Richard Lundmark, Thomas Moritz, Andrei Chabes
Information about the intracellular concentration of dNTPs and NTPs is important for studies of the mechanisms of DNA replication and repair, but the low concentration of dNTPs and their chemical similarity to NTPs present a challenge for their measurement. Here, we describe a new rapid and sensitive method utilizing hydrophilic interaction liquid chromatography coupled with tandem mass spectrometry for the simultaneous determination of dNTPs and NTPs in biological samples. The developed method showed linearity (R2 > 0...
March 15, 2018: Nucleic Acids Research
Ai-Hua Wang, Li-Man Ma, Shan-Shan Fan, Guang-Xue Liu, Feng Xu, Ming-Ying Shang, Shao-Qing Cai
This experiment was performed to analyze and identify the chemical constituents of Sinopodophylli Fructus by HPLC-DAD-ESI-IT-TOF-MSn. The analysis was performed on an Agilent Zorbax SB-C₁₈ (4.6 mm×250 mm, 5 μm) column.The mobile phase consisted of 0.1% formic acid was used for gradient at a flow rate of 1.0 mL·min⁻¹. Electrospray ionization ion trap time-of-flight multistage mass spectrometry was applied for qualitative analysis under positive and negative ion modes. The results indicated that 54 compounds consisted of 18 lignans and 36 flavonoids from Xiaoyelian had been detected by their HRMS data, the information of literature and reference substance...
January 2018: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
Marie Mardal, Petur Weihe Dalsgaard, Bing Qi, Christian Brinch Mollerup, Pieter Annaert, Kristian Linnet
The main analytical targets of synthetic cannabinoids are often metabolites. With the high number of new psychoactive substances entering the market, suitable workflows are needed for analytical target identification in biological samples. The aims of this study were to identify the main metabolites of the synthetic cannabinoids, AMB-CHMICA and 5C-AKB48, using an in silico-assisted workflow with analytical data acquired using ultra-high-performance liquid chromatography-(ion mobility spectroscopy)-high resolution-mass spectrometry in data-independent acquisition mode (UHPLC-(IMS)-HR-MSE )...
March 10, 2018: Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences
Ji Ye, Yanxia Gao, Saisai Tian, Juan Su, Weidong Zhang
BACKGROUND: Panax ginseng (PG) is one of the most valuable and frequently used phytomedicine in Asia. In the current Chinese Pharmacopeia, only three ginsenosides, Rg1, Re and Rb1, were set as standard compounds for the quality evaluation of PG. However, only these three compounds could hardly reflect the quality and therapeutic efficacy of this traditional Chinese medicine (TCM). PURPOSE: Quantification analysis of quality markers (Q-markers) in PG is meaningful for determining the quality of this herbal medicine...
February 28, 2018: Phytomedicine: International Journal of Phytotherapy and Phytopharmacology
Diana Sirbu, Marcello Corno, Matthias S Ullrich, Nikolai Kuhnert
The nutritional value of cocoa butter is mainly determined by the composition of triacylglycerols (TAGs). In this paper we have developed a non-aqueous reversed-phase liquid chromatographic method, using ethanol as the mobile phase, coupled to electrospray ionization (ESI) tandem mass spectrometry to identify TAGs in raw cocoa beans from six different origins. Tandem mass spectrometry was adopted to facilitate the identification of TAGs using unique diacylglycerol product ions and neutral losses. Additionally, two-dimensional m/z retention time maps aided the identification of entire homologous series of TAGs...
July 15, 2018: Food Chemistry
Neelam Khanal, Chiara Masellis, Michael Z Kamrath, David E Clemmer, Thomas R Rizzo
We report here our combination of cryogenic, messenger-tagging, infrared (IR) spectroscopy with ion mobility spectrometry (IMS) and mass spectrometry (MS) as a way to identify and analyze a set of human milk oligosaccharides (HMOs) ranging from trisaccharides to hexasaccharides. The added dimension of IR spectroscopy provides a diagnostic fingerprint in the OH and NH stretching region, which is crucial to identify these oligosaccharides, which are difficult to distinguish by IMS alone. These results extend our previous work in demonstrating the generality of this combined approach for distinguishing subtly different structural and regioisomers of glycans of biologically relevant size...
March 15, 2018: Analyst
Takashi Baba, J Larry Campbell, J C Yves Le Blanc, Paul R S Baker, Kazutaka Ikeda
We report a method for comprehensive structural characterization of lipids in animal tissues using a combination of differential Ion mobility spectrometry (DMS) with electron-impact excitation of ions from organics (EIEIO) mass spectrometry. Singly charged lipid ions in protonated or sodiated forms were dissociated by an electron beam having a kinetic energy of 10 eV in a branched radio-frequency ion trap. We established a comprehensive set of diagnostics to characterize structures of glycerophospholipids, sphingolipids, and acylglycerols, including glycosylated, plasmalogen, and ester forms...
March 14, 2018: Journal of Lipid Research
Michael Mccullagh, David Douce, Els Van Hoeck, Séverine Goscinny
A method using Ion Mobility Mass Spectrometry (IM-MS) and collision induced dissociation (CID) coupled with micro flow Ultra High Performance Chromatography (UPLC-IM-MS) has been developed to screen for steviol glycosides. Travelling wave ion mobility was used to determine rotationally averaged collision cross sections in nitrogen buffer gas (TWCCSN2). To illustrate the evolving applicability of ion mobility screening, the analytical approach was initially developed and applied to the analysis of a steviol/steviol glycoside spiked chocolate spread extract...
March 14, 2018: Analytical Chemistry
Tarick J El-Baba, Daniel R Fuller, Daniel W Woodall, Shannon A Raab, Christopher R Conant, Jonathan M Dilger, Yoni Toker, Evan R Williams, David H Russell, David E Clemmer
Ubiquitin confined within nanodroplets was irradiated with a variable-power CO2 laser. Mass spectrometry analysis shows evidence for a protein "melting"-like transition within droplets prior to solvent evaporation and ion formation. Ion mobility spectrometry reveals that structures associated with early steps of denaturation are trapped because of short droplet lifetimes.
March 14, 2018: Chemical Communications: Chem Comm
Brian C Hauck, William F Siems, Charles Steve Harden, Vincent M McHugh, Herbert H Hill
Ion mobility spectrometry (IMS) is widely used to characterize compounds of interest (COIs) based on their reduced mobility ( K0 ) values. In an attempt to increase the accuracy and agreement of studies, the most recommended method has been to use a reference compound with a known K0 value to calibrate the instrument and calculate COI K0 values from normalized spectra. Researchers are limited by the accuracy of previous K0 value reference measurements on which to base their calibrations. Any inaccuracy in these reference K0 values, typically ± 2%, will propagate through to the calculated K0 value of the COI...
March 13, 2018: Analytical Chemistry
Anastasia A Andrianova, Thomas DiProspero, Clayton Geib, Irina P Smoliakova, Evguenii I Kozliak, Alena Kubátová
The capability to characterize lignin, lignocellulose, and their degradation products is essential for the development of new renewable feedstocks. Electrospray ionization high-resolution time-of-flight mass spectrometry (ESI-HR TOF-MS) method was developed expanding the lignomics toolkit while targeting the simultaneous detection of low and high molecular weight (MW) lignin species. The effect of a broad range of electrolytes and various ionization conditions on ion formation and ionization effectiveness was studied using a suite of mono-, di-, and triarene lignin model compounds as well as kraft alkali lignin...
March 12, 2018: Journal of the American Society for Mass Spectrometry
Aitor Sorribes-Soriano, Francesc Albert Esteve-Turrillas, Sergio Armenta, Ana Montoya, José Manuel Herrero-Martínez, Miguel de la Guardia
Magnetic molecularly imprinted polymers (MMIPs) were prepared for cocaine recognition by bulk polymerization in the presence of magnetic nanoparticles (MNPs). Two reagents (polyethylene glycol (PEG) and 3-(trimethoxysilyl)propyl methacrylate (V)) were used for MNPs modification. MMIPs were characterized and compared in terms of loading capacity, reusability, accuracy and precision for the extraction of cocaine from saliva samples. It was observed that V-MMIPs gave higher physical stability than PEG-MMIPs. Thus, V-MMIP were used for the analysis of cocaine users saliva...
February 27, 2018: Journal of Chromatography. A
Varun V Gadkari, Sophie R Harvey, Austin T Raper, Wen-Ting Chu, Jin Wang, Vicki H Wysocki, Zucai Suo
Proliferating cell nuclear antigen (PCNA) is a trimeric ring-shaped clamp protein that encircles DNA and interacts with many proteins involved in DNA replication and repair. Despite extensive structural work to characterize the monomeric, dimeric, and trimeric forms of PCNA alone and in complex with interacting proteins, no structure of PCNA in a ring-open conformation has been published. Here, we use a multidisciplinary approach, including single-molecule Förster resonance energy transfer (smFRET), native ion mobility-mass spectrometry (IM-MS), and structure-based computational modeling, to explore the conformational dynamics of a model PCNA from Sulfolobus solfataricus (Sso), an archaeon...
February 26, 2018: Nucleic Acids Research
Maykel Hernández-Mesa, Bruno Le Bizec, Fabrice Monteau, Ana M García-Campaña, Gaud Dervilly-Pinel
Ion mobility spectrometry enhances the performance characteristics of liquid chromatography-mass spectrometry workflows intended to steroid profiling by providing a new separation dimension and a novel characterization parameter, the so-called collision cross section (CCS). This work proposes the first CCS database for 300 steroids (i.e. endogenous, including phase I and phase II metabolites, and exogenous synthetic compounds), which involves 1080 ions and covers the CCS of 127 androgens, 84 estrogens, 50 corticosteroids and 39 progestagens...
March 12, 2018: Analytical Chemistry
Mohammad T Jafari, Behzad Rezaei, Hajar Bahrami
Dual-template magnetic molecularly imprinted polymer nanoparticles were synthesized and used for the solid-phase extraction of acetaminophen and codeine before simultaneous determination by corona discharge ion mobility spectrometry. The magnetic molecularly imprinted polymer nanoparticles were prepared using silica-coated magnetic nanoparticles as supporters, acetaminophen and codeine as template molecules, 3-aminopropyltriethoxysilane and phenyltriethoxysilane as functional monomers, and tetraethoxysilane as a cross-linker...
2018: Analytical Sciences: the International Journal of the Japan Society for Analytical Chemistry
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