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Journal of the American Society for Mass Spectrometry

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https://www.readbyqxmd.com/read/27924497/a-strategy-combining-higher-energy-c-trap-dissociation-with-neutral-loss-and-product-ion-based-ms-n-acquisition-for-global-profiling-and-structure-annotation-of-fatty-acids-conjugates
#1
Qi-Rui Bi, Jin-Jun Hou, Min Yang, Yao Shen, Peng Qi, Rui-Hong Feng, Zhuo Dai, Bing-Peng Yan, Jian-Wei Wang, Xiao-Jian Shi, Wan-Ying Wu, De-An Guo
Fatty acids conjugates (FACs) are ubiquitous but found in trace amounts in the natural world. They are composed of multiple unknown substructures and side chains. Thus, FACs are difficult to be analyzed by traditional mass spectrometric methods. In this study, an integrated strategy was developed to global profiling and targeted structure annotation of FACs in complex matrix by LTQ Orbitrap. Dicarboxylic acid conjugated bufotoxins (DACBs) in Venenum bufonis (VB) were used as model compounds. The new strategy (abbreviated as HPNA) combined higher-energy C-trap dissociation (HCD) with product ion- (PI), neutral loss- (NL) based MS(n) (n ≥ 3) acquisition in both positive-ion mode and negative-ion mode...
December 6, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27924496/incorporation-of-a-reporter-peptide-in-fpop-compensates-for-adventitious-scavengers-and-permits-time-dependent-measurements
#2
Ben Niu, Brian C Mackness, Don L Rempel, Hao Zhang, Weidong Cui, C Robert Matthews, Jill A Zitzewitz, Michael L Gross
Incorporation of a reporter peptide in solutions submitted to fast photochemical oxidation of proteins (FPOP) allows for the correction of adventitious scavengers and enables the normalization and comparison of time-dependent results. Reporters will also be useful in differential experiments to control for the inclusion of a radical-reactive species. This incorporation provides a simple and quick check of radical dosage and allows comparison of FPOP results from day-to-day and lab-to-lab. Use of a reporter peptide in the FPOP workflow requires no additional measurements or spectrometers while building a more quantitative FPOP platform...
December 6, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27924495/autopiquer-a-robust-and-reliable-peak-detection-algorithm-for-mass-spectrometry
#3
David P A Kilgour, Sam Hughes, Samantha L Kilgour, C Logan Mackay, Magnus Palmblad, Bao Quoc Tran, Young Ah Goo, Robert K Ernst, David J Clarke, David R Goodlett
We present a simple algorithm for robust and unsupervised peak detection by determining a noise threshold in isotopically resolved mass spectrometry data. Solving this problem will greatly reduce the subjective and time-consuming manual picking of mass spectral peaks and so will prove beneficial in many research applications. The Autopiquer approach uses autocorrelation to test for the presence of (isotopic) structure in overlapping windows across the spectrum. Within each window, a noise threshold is optimized to remove the most unstructured data, whilst keeping as much of the (isotopic) structure as possible...
December 6, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27924494/characterization-of-membrane-protein-lipid-interactions-by-mass-spectrometry-ion-mobility-mass-spectrometry
#4
Yang Liu, Xiao Cong, Wen Liu, Arthur Laganowsky
Lipids in the biological membrane can modulate the structure and function of integral and peripheral membrane proteins. Distinguishing individual lipids that bind selectively to membrane protein complexes from an ensemble of lipid-bound species remains a daunting task. Recently, ion mobility mass spectrometry (IM-MS) has proven to be invaluable for interrogating the interactions between protein and individual lipids, where the complex undergoes collision induced unfolding followed by quantification of the unfolding pathway to assess the effect of these interactions...
December 6, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27924493/citric-acid-capped-iron-oxide-nanoparticles-as-an-effective-maldi-matrix-for-polymers
#5
Qiaoli Liang, Jennifer Sherwood, Thomas Macher, Joseph M Wilson, Yuping Bao, Carolyn J Cassady
A new matrix-assisted laser desorption ionization (MALDI) mass spectrometry matrix is proposed for molecular mass determination of polymers. This matrix contains an iron oxide nanoparticle (NP) core with citric acid (CA) molecules covalently bound to the surface. With the assistance of additives, the particulate nature of NPs allows the matrix to mix uniformly with polar or nonpolar polymer layers and promotes ionization, which may simplify matrix selection and sample preparation procedures. Several distinctively different polymer classes (polyethyleneglycol (PEG), polywax/polyethylene, perfluoropolyether, and polydimethylsiloxane) are effectively detected by the water or methanol dispersed NPCA matrix with NaCl, NaOH, LiOH, or AgNO3 as additives...
December 6, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27921259/from-compact-to-string-the-role-of-secondary-and-tertiary-structure-in-charge-induced-unzipping-of-gas-phase-proteins
#6
Stephan Warnke, Waldemar Hoffmann, Jongcheol Seo, Erwin De Genst, Gert von Helden, Kevin Pagel
In the gas phase, protein ions can adopt a broad range of structures, which have been investigated extensively in the past using ion mobility-mass spectrometry (IM-MS)-based methods. Compact ions with low number of charges undergo a Coulomb-driven transition to partially folded species when the charge increases, and finally form extended structures with presumably little or no defined structure when the charge state is high. However, with respect to the secondary structure, IM-MS methods are essentially blind...
December 5, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27921258/erratum-to-identification-of-the-phenol-functionality-in-deprotonated-monomeric-and-dimeric-lignin-degradation-products-via-tandem-mass-spectrometry-based-on-ion-molecule-reactions-with-diethylmethoxyborane
#7
Hanyu Zhu, Tiffany M Jarrell, Nathaniel Louden, Joann P Max, Christopher L Marcum, Hao Luo, James S Riedeman, Mahdi M Abu-Omar, Hilkka I Kenttämaa
No abstract text is available yet for this article.
December 5, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27914016/ms-ms-assisted-design-of-sequence-controlled-synthetic-polymers-for-improved-reading-of-encoded-information
#8
Laurence Charles, Gianni Cavallo, Valérie Monnier, Laurence Oswald, Roza Szweda, Jean-François Lutz
In order to improve their MS/MS sequencing, structure of sequence-controlled synthetic polymers can be optimized based on considerations regarding their fragmentation behavior in collision-induced dissociation conditions, as demonstrated here for two digitally encoded polymer families. In poly(triazole amide)s, the main dissociation route proceeded via cleavage of the amide bond in each monomer, hence allowing the chains to be safely sequenced. However, a competitive cleavage of an ether bond in a tri(ethylene glycol) spacer placed between each coding moiety complicated MS/MS spectra while not bringing new structural information...
December 2, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27914015/electron-transfer-dissociation-of-all-ions-at-all-times-ms-etd-in-a-quadrupole-time-of-flight-q-tof-mass-spectrometer
#9
Christian N Cramer, Jeffery M Brown, Nick Tomczyk, Peter Kresten Nielsen, Kim F Haselmann
Data-independent mass spectral acquisition is particularly powerful when combined with ultra-performance liquid chromatography (LC) that provides excellent separation of most components present in a given sample. Data-independent analysis (DIA) consists of alternating full MS scans and scans with fragmentation of all ions within a selected m/z range, providing precursor masses and structure information, respectively. Fragmentation spectra are acquired either by sequential isolation and fragmentation of sliding m/z ranges or fragmenting all ions entering the MS instrument with no ion isolation, termed broadband DIA...
December 2, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27914014/experimental-and-theoretical-investigation-of-sodiated-multimers-of-steroid-epimers-with-ion-mobility-mass-spectrometry
#10
Christopher D Chouinard, Vinícius Wilian D Cruzeiro, Adrian E Roitberg, Richard A Yost
Ion mobility-mass spectrometry (IM-MS) has recently seen increased use in the analysis of small molecules, especially in the field of metabolomics, for increased breadth of information and improved separation of isomers. In this study, steroid epimers androsterone and trans-androsterone were analyzed with IM-MS to investigate differences in their relative mobilities. Although sodiated monomers exhibited very similar collision cross-sections (CCS), baseline separation was observed for the sodiated dimer species (RS = 1...
December 2, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27909974/native-mass-spectrometry-what-is-in-the-name
#11
Aneika C Leney, Albert J R Heck
Electrospray ionization mass spectrometry (ESI-MS) is nowadays one of the cornerstones of biomolecular mass spectrometry and proteomics. Advances in sample preparation and mass analyzers have enabled researchers to extract much more information from biological samples than just the molecular weight. In particular, relevant for structural biology, noncovalent protein-protein and protein-ligand complexes can now also be analyzed by MS. For these types of analyses, assemblies need to be retained in their native quaternary state in the gas phase...
December 1, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27896699/cationized-carbohydrate-gas-phase-fragmentation-chemistry
#12
Benjamin J Bythell, Maha T Abutokaikah, Ashley R Wagoner, Shanshan Guan, Jordan M Rabus
We investigate the fragmentation chemistry of cationized carbohydrates using a combination of tandem mass spectrometry, regioselective labeling, and computational methods. Our model system is D-lactose. Barriers to the fundamental glyosidic bond cleavage reactions, neutral loss pathways, and structurally informative cross-ring cleavages are investigated. The most energetically favorable conformations of cationized D-lactose were found to be similar. In agreement with the literature, larger group I cations result in structures with increased cation coordination number which require greater collision energy to dissociate...
November 28, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27896698/atmospheric-pressure-ionization-using-a-high-voltage-target-compared-to-electrospray-ionization
#13
Arnaud Lubin, Steve Bajic, Deirdre Cabooter, Patrick Augustijns, Filip Cuyckens
A new atmospheric pressure ionization (API) source, viz. UniSpray, was evaluated for mass spectrometry (MS) analysis of pharmaceutical compounds by head-to-head comparison with electrospray ionization (ESI) on the same high-resolution MS system. The atmospheric pressure ionization source is composed of a grounded nebulizer spraying onto a high voltage, cylindrical stainless steel target. Molecules are ionized in a similar fashion to electrospray ionization, predominantly producing protonated or deprotonated species...
November 28, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27896697/metal-cationization-extractive-electrospray-ionization-mass-spectrometry-of-compounds-containing-multiple-oxygens
#14
Kenneth D Swanson, Sandra E Spencer, Gary L Glish
Extractive electrospray ionization is an ambient ionization technique that allows real-time sampling of liquid samples, including organic aerosols. Similar to electrospray ionization, the composition of the electrospray solvent used in extractive electrospray ionization can easily be altered to form metal cationized molecules during ionization simply by adding a metal salt to the electrospray solvent. An increase in sensitivity is observed for some molecules that are lithium, sodium, or silver cationized compared with the protonated molecule formed in extractive electrospray ionization with an acid additive...
November 28, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27896696/editorial-and-review-31-st-asms-asilomar-conference-on-native-mass-spectrometry-based-structural-biology
#15
EDITORIAL
Joseph A Loo, Albert J R Heck
No abstract text is available yet for this article.
November 28, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27873218/characterization-of-glycan-structures-of-chondroitin-sulfate-glycopeptides-facilitated-by-sodium-ion-pairing-and-positive-mode-lc-ms-ms
#16
Jonas Nilsson, Fredrik Noborn, Alejandro Gomez Toledo, Waqas Nasir, Carina Sihlbom, Göran Larson
Purification and liquid chromatography-tandem mass spectrometry (LC-MS/MS) characterization of glycopeptides, originating from protease digests of glycoproteins, enables site-specific analysis of protein N- and O-glycosylations. We have described a protocol to enrich, hydrolyze by chondroitinase ABC, and characterize chondroitin sulfate-containing glycopeptides (CS-glycopeptides) using positive mode LC-MS/MS. The CS-glycopeptides, originating from the Bikunin proteoglycan of human urine samples, had ΔHexAGalNAcGlcAGalGalXyl-O-Ser hexasaccharide structure and were further substituted with 0-3 sulfate and 0-1 phosphate groups...
November 21, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27873217/a-retrospective-evaluation-of-the-use-of-mass-spectrometry-in-fda-biologics-license-applications
#17
Sarah Rogstad, Anneliese Faustino, Ashley Ruth, David Keire, Michael Boyne, Jun Park
The characterization sections of biologics license applications (BLAs) approved by the United States Food and Drug Administration (FDA) between 2000 and 2015 were investigated to examine the extent of the use of mass spectrometry. Mass spectrometry was found to be integral to the characterization of these biotherapeutics. Of the 80 electronically submitted monoclonal antibody and protein biotherapeutic BLAs included in this study, 79 were found to use mass spectrometric workflows for protein or impurity characterization...
November 21, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27873216/prognostic-metabolite-biomarkers-for-soft-tissue-sarcomas-discovered-by-mass-spectrometry-imaging
#18
Sha Lou, Benjamin Balluff, Arjen H G Cleven, Judith V M G Bovée, Liam A McDonnell
Metabolites can be an important read-out of disease. The identification and validation of biomarkers in the cancer metabolome that can stratify high-risk patients is one of the main current research aspects. Mass spectrometry has become the technique of choice for metabolomics studies, and mass spectrometry imaging (MSI) enables their visualization in patient tissues. In this study, we used MSI to identify prognostic metabolite biomarkers in high grade sarcomas; 33 high grade sarcoma patients, comprising osteosarcoma, leiomyosarcoma, myxofibrosarcoma, and undifferentiated pleomorphic sarcoma were analyzed...
November 21, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27853976/tapered-tip-capillary-electrophoresis-nano-electrospray-ionization-mass-spectrometry-for-ultrasensitive-proteomics-the-mouse-cortex
#19
Sam B Choi, Marta Zamarbide, M Chiara Manzini, Peter Nemes
Ultrasensitive characterization of the proteome raises the potential to understand how differential gene expression orchestrates cell heterogeneity in the brain. Here, we report a microanalytical capillary electrophoresis nano-flow electrospray ionization (CE-nanoESI) interface for mass spectrometry to enable the measurement of limited amounts of proteins in the mouse cortex. Our design integrates a custom-built CE system to a tapered-tip metal emitter in a co-axial sheath-flow configuration. This interface can be constructed in <15 min using readily available components, facilitating broad adaptation...
November 16, 2016: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/27853975/laser-desorption-ionization-quadrupole-ion-trap-time-of-flight-mass-spectrometry-of-au-m-fe-n-clusters-generated-from-gold-iron-nanoparticles-and-their-giant-nanoflowers-electrochemical-and-or-plasma-assisted-synthesis
#20
Ravi Madhukar Mawale, Mayuri Vilas Ausekar, David Pavliňák, Oleksandr Galmiz, Pavel Kubáček, Josef Havel
Gold nanoparticles (NP) with average diameter ~100 nm synthesized from tetrachloroauric acid solution using stainless steel as a reducing agent were found to contain iron. Applying simultaneously high frequency (HF) plasma discharge in solution during the electrochemical reduction, giant gold-iron nanoflowers with average size ~1000-5000 nm were formed. Scanning electron microscopy (SEM) shows the morphology of the nanopowders produced as polygonal yet nearly spherical, whereas iron content in both products determined by energy dispersive X-ray analysis (EDX) was found to be at ~2...
November 16, 2016: Journal of the American Society for Mass Spectrometry
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