High resolution orbitrap mass spectrometry in comparison with tandem mass spectrometry for confirmation of anabolic steroids in meat
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RATIONALE Budlein A is a sesquiterpene lactone (STL) with some reported biological activities. Pre‐clinical studies to identify in vivo metabolites often employ hyphenated techniques such as liquid chromatography/tandem mass spectrometry (LC/MS/MS). It is also possible to use the fragmentation pattern obtained by Collision‐Induced Dissociation (CID) and Higher Energy Collision‐Induced Dissociation (HCD) to distinguish between the stereoisomers budlein A and centratherin. METHODS The experiments were carried out in the positive mode using four different spectrometers with an electrospray ionization (ESI) source: (a) Waters ACQUITY ® TQD triple quadrupole mass spectrometer (QqQ), (b) AB Sciex API 4000 QTrap ® (QqQ), (c) Bruker Daltonics micrOTOF™‐Q II (time‐of‐flight, QTOF), and (d) Thermo Scientific LTQ Orbitrap XL hybrid FTMS (Fourier transform mass spectrometer). Computational chemistry studies helped to identify the protonation sites. The B3LYP/6‐31G(d) model furnished the equilibrium geometries and energies. RESULTS The stereochemistry (α‐ or β‐orientation) of the centratherin and budlein A side‐chain esters influences the fragmentation pattern recorded on QqQ, QTOF, and Orbitrap‐HCD. On QqQ, centratherin releases the side chain, to generate the m/z 275 fragment ion, whereas budlein A gives the m/z 83 fragment ion. On QTOF and Orbitrap‐HCD, only budlein A affords the m/z 293 and 83 fragment ions, respectively. CONCLUSIONS The data suggest that proton migration governs the fragmentation pathways under α‐ or β‐orientation. The difference in the QqQ, QTOF, and Orbitrap‐HCD spectral profiles of each isomer can help to distinguish between centratherin and budlein A using MS/MS, which becomes an alternative to nuclear magnetic resonance (NMR) analysis. Copyright © 2014 John Wiley & Sons, Ltd.
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Collision-induced dissociation
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Quadrupole ion trap
Electron-transfer dissociation
Tandem mass tag
Collision-induced dissociation
Top-down proteomics
Hybrid mass spectrometer
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LC-MS and LC-MS/MS methods were established to identify the main components of teicoplanin.By using electrospray ionization and positive ion monitoring,mass spectrometric detection were operated on a sigle quadrupole mass spectrometer and a triple quadrupole tandem mass spectrometer.Six components of teicoplanin were identified and determined.The established methods can be used to analyze teicoplanin qualitatively and quantitatively in the new drug development for quality control and stability study.
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The thousands of features commonly observed when performing untargeted metabolomics with quadrupole time-of-flight (QTOF) and Orbitrap mass spectrometers often correspond to only a few hundred unique metabolites of biological origin, which is in the range of what can be assayed in a single targeted metabolomics experiment by using a triple quadrupole (QqQ) mass spectrometer. A major benefit of performing targeted metabolomics with QqQ mass spectrometry is the affordability of the instruments relative to high-resolution QTOF and Orbitrap platforms. Optimizing targeted methods to profile hundreds of metabolites on a QqQ mass spectrometer, however, has historically been limited by the availability of authentic standards, particularly for "unknowns" that have yet to be structurally identified. Here, we report a strategy to develop multiple reaction monitoring (MRM) methods for QqQ instruments on the basis of high-resolution spectra, thereby enabling us to use data from untargeted metabolomics to design targeted experiments without the need for authentic standards. We demonstrate that using high-resolution fragmentation data alone to design MRM methods results in the same quantitative performance as when methods are optimized by measuring authentic standards on QqQ instruments, as is conventionally done. The approach was validated by showing that Orbitrap ID-X data can be used to establish MRM methods on a Thermo TSQ Altis and two Agilent QqQs for hundreds of metabolites, including unknowns, without a dependence on standards. Finally, we highlight an application where metabolite profiling was performed on an ID-X and a QqQ by using the strategy introduced here, with both data sets yielding the same result. The described approach therefore allows us to use QqQ instruments, which are often associated with targeted metabolomics, to profile knowns and unknowns at a comprehensive scale that is typical of untargeted metabolomics.
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The Lipidyzer platform was recently updated on a SCIEX QTRAP 6500+ mass spectrometer and offers a targeted lipidomics assay including 1150 different lipids. We evaluated this targeted approach using human plasma samples and compared the results against a global untargeted lipidomics method using a high-resolution Q Exactive HF Orbitrap mass spectrometer.
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Ceramides play an important role in a variety of cellular functions including cell differentiation and apoptosis, responses to DNA damage and stress, and transcriptional events. Detection of ceramides in mammalian cells is required for many biological studies. Here, we report a validated method using LC-MS/MS-MRM on an Agilent 6410 triple quadrupole mass spectrometer to simultaneously quantify six ceramides extracted from mammalian cell lysates following a 5 min HPLC gradient. This method demonstrated outstanding sensitivity, accuracy, reproducibility, and speed of analysis.
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There is an immediate need for improved methods to systematically and precisely quantify large sets of peptides in complex biological samples. To date protein quantification in biological samples has been routinely performed on triple quadrupole instruments operated in selected reaction monitoring mode (SRM), and two major challenges remain. Firstly, the number of peptides to be included in one survey experiment needs to be increased to routinely reach several hundreds, and secondly, the degree of selectivity should be improved so as to reliably discriminate the targeted analytes from background interferences. High resolution and accurate mass (HR/AM) analysis on the recently developed Q-Exactive mass spectrometer can potentially address these issues. This instrument presents a unique configuration: it is constituted of an orbitrap mass analyzer equipped with a quadrupole mass filter as the front-end for precursor ion mass selection. This configuration enables new quantitative methods based on HR/AM measurements, including targeted analysis in MS mode (single ion monitoring) and in MS/MS mode (parallel reaction monitoring). The ability of the quadrupole to select a restricted m/z range allows one to overcome the dynamic range limitations associated with trapping devices, and the MS/MS mode provides an additional stage of selectivity. When applied to targeted protein quantification in urine samples and benchmarked with the reference SRM technique, the quadrupole-orbitrap instrument exhibits similar or better performance in terms of selectivity, dynamic range, and sensitivity. This high performance is further enhanced by leveraging the multiplexing capability of the instrument to design novel acquisition methods and apply them to large targeted proteomic studies for the first time, as demonstrated on 770 tryptic yeast peptides analyzed in one 60-min experiment. The increased quality of quadrupole-orbitrap data has the potential to improve existing protein quantification methods in complex samples and address the pressing demand of systems biology or biomarker evaluation studies.
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This laboratory experiment employs an innovative approach to introduce undergraduates to liquid chromatography–tandem mass spectrometry (LC–MS/MS) by developing a method based on multiple reaction monitoring (MRM). During this qualitative investigation, students operated a triple quadrupole mass spectrometer in the MS scan and product ion scan modes to determine precursor and product ions, respectively, for a vanillin, ethyl vanillin, and coumarin standard mixture. After identifying precursor → product ion transitions, students conducted a 2 min liquid chromatography run in MRM mode. Students were astonished by the speed, selectivity, and sensitivity of the LC–MS/MS method compared to that of a liquid chromatograph with ultraviolet detection.
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Solid phase extraction
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