In CID, a strong electric field accelerates ions into a neutral gas typically He, N2, or A , and each ion collides with gas molecules several times. The high kinetic energy of the fast-moving ion is converted to internal energy, thereby increasing the Boltzmann temperature and eventually breaking the weakest covalent chemical bonds. The resulting fragment ions are extracted from the collision chamber and injected into a mass analyzer.
Based on the masses and, with high mass resolution, the elemental compositions of the various fragment ions, it is possible to identify functional groups and linkages e. Peptide natural products show broad biol. To harvest this large and diverse resource of bioactive mols. In this study, the authors show that NPP enabled the rapid characterization of over ten chem. The authors show the identification of lantipeptides, lasso peptides, linardins, formylated peptides and lipopeptides, many of which are from well-characterized model Streptomycetes, highlighting the power of NPP in the discovery of new peptide natural products from even intensely studied organisms.
Fungal secondary metabolites are an important source of bioactive compds. Over the past decade, many studies have been undertaken to characterize the biosynthetic pathways of fungal secondary metabolites. This effort has led to the discovery of new compds.
In this review, we present results from a search for genes involved in secondary metab. We have also performed a phylogenetic anal. Proteomics , 8 , — DOI: Despite major advantages in the field of proteomics, the anal. A newly developed fragmentation technique, namely electron transfer dissocn. The following review presents the theor. A review with refs. The speculation on the future of polyketide research is also discussed.
Structures of seven impurities of the veterinary drug tilmicosin have been elucidated by multiple fragmentation with ion trap tandem mass spectrometry. All related compds. The differences in their structures are due to the hydroxyl, mycaminose, 3,5-dimethylpiperidine and mycinose groups connected to C3, C5, C6, C14 of the lactone ring, resp. The following compds. Isomers of the compds.
B, C, D, E and H were identified by their mass chromatograms and retention times. The concns. A reversed-phase liq. Mass spectral data were acquired on an LCQ ion trap mass spectrometer equipped with atm.
Using this method, the fragmentation behavior of spiramycin and its related substances was studied and the unknown impurities occurring in com. In total 17 compds. The other impurities showed mainly a modification in the forosamine sugar or in the substituent at C-3 and C-6 positions. In one impurity, the mycarose sugar is absent. Food Chem. Four new 3-alkyl pyridinium alkaloids, the viscosalines B1, B2, E1, and E2, were isolated from the Arctic sponge Haliclona viscosa.
The structure elucidation of these isomeric compds. The final structure elucidation relied on the use of a combination of synthesis, liq.
Three different mass spectrometers were used to differentiate between the synthetic structural isomers: a time-of-flight TOF mass spectrometer and two ion-trap mass spectrometers with different ion-transfer technologies i. Although at first none of the spectrometers returned spectra that permitted structure elucidation, all three mass spectrometers provided anal.
The use of in-source collision-induced dissocn. The mode of fragmentation of the viscosalines under different exptl. After successful optimization of the mass spectrometric method applied, the chromatog. Finally, both the liq. Pereira, Jorge F. Luisa; Domingues, M. Rosario; Rodrigues, Ligia R. IM Publications. Mono-rhamnolipids and di-rhamnolipids were identified for both isolates, but the most abundant were found to be mono-rhamnolipids.
The similarity of rhamnolipids produced by the two strains was in good agreement with their surface activities. Both biosurfactants exhibited similar aq. There were rapid advances in instrumental design, exptl. Potential future developments in instrumental design, exptl. This review provides a broad but selective overview of current literature, concg.
Methods , 10 , — DOI: Current tandem mass spectral libraries for lipid annotations in metabolomics are limited in size and diversity. We provide a freely available computer-generated tandem mass spectral library of , spectra covering , compds.
We show platform independence by using tandem mass spectra from 40 different mass spectrometer types including low-resoln. Anthony; Behar, Samuel M. Cell Press. The lipidic envelope of Mycobacterium tuberculosis promotes virulence in many ways, so we developed a lipidomics platform for a broad survey of cell walls. Here we report two new databases MycoMass, MycoMap , 30 lipid fine maps, and mass spectrometry datasets that comprise a static lipidome. Further, by rapidly regenerating lipidomic datasets during biol.
Using stringent data filters, we tracked more than 5, mol. The low error rates allowed chemotaxonomic analyses of mycobacteria, which describe the extent of chem. Journal of pharmaceutical and biomedical analysis , , ISSN:.
Nevertheless, the chemical profile of BNC has not been established. In the present study, ultra-high-pressure liquid chromatography coupled with linear ion trap-Orbitrap tandem mass spectrometry UHPLC-LTQ-Orbitrap has been developed for rapid and high-throughput screening of the preliminary chemical profile of BNC in both positive and negative ion modes.
Twenty-five compounds were identified as the standard available compounds by comparing the retention time and high-resolution accurate mass. For the standard unavailable compounds, the structures were presumed based on high-accuracy protonated precursors and multi-stage mass spectrometry MS n using the proposed strategy.
In particular, flavones, isoflavones, and tanshinones had the same skeleton. Therefore, the standards were utilized to characterize the fragment pathways and diagnostic fragment ions that could be applied for structural elucidation of their derivatives.
Meanwhile, all the constituent groups of the compounds were detected in the individual herbs comprising BNC. Finally, a total of components were identified or tentatively characterized in BNC, including 21 flavones and 6 flavone glycosides, 18 phenanthraquinones, and 22 terpenoids. The identification and structure elucidation of these chemicals provide essential data for further phytochemical studies, quality control, and pharmacological studies of BNC.
Natural products are a source of unique chem. However, the detn. The high-performance features of high magnetic field FTMS have greatly alleviated the structural elucidation bottleneck to meet increasingly shorter discovery timelines for drug candidates based on natural products. The high-performance features of high field FTMS include unsurpassed mass measurement accuracy for elemental formula detn.
In this review, FTMS methods and their applications for the structural elucidation and characterization of natural products will be reviewed. Ml ; Garg, N. Although mass spectrometry is a century old technol.
In this Highlight, the authors feature emerging mass spectrometric methods and tools used by the natural product community and give a perspective of future directions where the mass spectrometry field is migrating towards over the next decade. Annual Reviews Inc. Bacteria and fungi use large multifunctional enzymes, the so-called nonribosomal peptide synthetases NRPSs , to produce peptides of broad structural and biol. Several crystal structures of NRPS-domains have yielded deep insight into the catalytic mechanisms involved and have led to a better prediction of the products assembled and to the construction of hybrid enzymes.
Expert Rev. Expert Reviews Ltd. New mass spectrometry MS methods, collectively known as data independent anal. These methods hold promises to address the shortcomings of data-dependent anal.
They allow MS analyses of all species in a complex sample indiscriminately, or permit SRM-like expts. In this review, the strengths and pitfalls of these methods are discussed and illustrated with examples.
In essence, the suitability of the use of each method is contingent on the biol. Although these methods do not fundamentally change the shape of proteomics, they are useful addnl. All impurities in gentamicin were sepd. Seventeen impurities were detected in gentamicin.
All impurities were identified. More than one isomere were proposed for three impurities. Cited By. This article is cited by 47 publications. Analytical Chemistry , 93 12 , Mendis, Zachary J. Analytical Chemistry , 93 5 , The Journal of Physical Chemistry C , 35 , Marzullo, Tomos E. Morgan, Christopher A. Wootton, Meng Li, Simon J. Perry, Mansoor Saeed, Mark P. Barrow, Peter B. Analytical Chemistry , 92 4 , Rister, Eric D. Journal of the American Society for Mass Spectrometry , 30 10 , Johnson, Erin E.
Journal of the American Society for Mass Spectrometry , 30 8 , Analytical Chemistry , 90 21 , Analytical Chemistry , 89 14 , Structural Analysis of Natural Products. Analytical Chemistry , 88 21 , Spectral Methods for Studying Phytoecdysteroids. Visual sensing of flavonoids based on varying degrees of gold nanoparticle aggregation via linear discriminant analysis. Sensors and Actuators B: Chemical , , Non-targeted analysis of vulgarisins by using collisional dissociation mass spectrometry for the discovery of analogues from Prunella vulgaris.
Analytical and Bioanalytical Chemistry , 26 , Miller , Weston B. Struwe , Kevin Pagel. Advanced tandem mass spectrometry in metabolomics and lipidomics—methods and applications.
Analytical and Bioanalytical Chemistry , 24 , Costa-Lotufo , Alan K. Jarmusch , Pieter C. Mass spectrometry-based metabolomics in microbiome investigations. Ultra-high-performance liquid chromatography high-resolution mass spectrometry variants for metabolomics research. Nature Methods , 18 7 , Natural Product Research , , Analytical and Bioanalytical Chemistry , 6 , Current Analytical Chemistry , 16 6 , A mass spectrometry database for identification of saponins in plants.
Journal of Chromatography A , , Effects of chromatographic conditions and mass spectrometric parameters on the ionization and fragmentation of triterpene saponins of Ilex asprella in liquid chromatography—mass spectrometry analysis. A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study.
Nutraceutical polyphenols: New analytical challenges and opportunities. Journal of Pharmaceutical and Biomedical Analysis , , Bello , James E. Simon , Qingli Wu. Journal of Food and Drug Analysis , 27 3 , Dodds , Erin S. Baker , Arthur S.
Edison , Facundo M. Challenges in Identifying the Dark Molecules of Life. Annual Review of Analytical Chemistry , 12 1 , Byrnes , Fekadu F. Dinssa , James E. Journal of Food Science , 84 2 , Baidoo , Veronica Teixeira Benites. Ion fragmentations via photoelectron activated radical relays and competed hole oxidization on semiconductor nanoparticles for mass spectrometry.
Analytica Chimica Acta , , A review on structural elucidation of metabolites of environmental steroid hormones via liquid chromatography—mass spectrometry. Dominic Chan.
Electron-ion reaction-based dissociation: A powerful ion activation method for the elucidation of natural product structures. Mass Spectrometry Reviews , 37 6 , Romijn , Kris Laukens , Filip Cuyckens. A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation.
Mass Spectrometry Reviews , 37 5 , Application of characteristic ion filtering with ultra-high performance liquid chromatography quadrupole time of flight tandem mass spectrometry for rapid detection and identification of chemical profiling in Eucommia ulmoides Oliv. European Journal of Mass Spectrometry , 24 3 , Integrated strategy for identifying minor components in complex samples combining mass defect, diagnostic ions and neutral loss information based on ultra-performance liquid chromatography-high resolution mass spectrometry platform: Folium Artemisiae Argyi as a case study.
Aitken , Benjamin P. Baker , Claire A. Turner , Joanne E. Harvey , Matthew B. Stott , Jean F. Power , Paul W. Harris , Robert A. Keyzers , Margaret A. Genome mining, isolation, chemical synthesis and biological evaluation of a novel lanthipeptide, tikitericin, from the extremophilic microorganism Thermogemmatispora strain T Chemical Science , 9 37 , Characterization of a pyrolysis liquid from a German brown coal by use of negative and positive ion mode electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and collision-induced dissociation.
Fuel , , Deep metabolome annotation in natural products research: towards a virtuous cycle in metabolite identification. Current Opinion in Chemical Biology , 36 , Application specific implementation of mass spectrometry platform in clinical laboratories. Investigation of c ions formed by N-terminally charged peptides upon collision-induced dissociation. Journal of Mass Spectrometry , 51 11 , LeBlanc , Sean W.
Powers , J. Stuart Grossert , Robert L. Rapid Communications in Mass Spectrometry , 30 19 , Source attribution and structure classification-assisted strategy for comprehensively profiling Chinese herbal formula: Ganmaoling granule as a case.
Crittenden , W. Ryan Parker , Zachary B. Jenner , Kerry A. Bruns , Lucas D. Akin , William M. Journal of the American Society for Mass Spectrometry , 27 5 , A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering.
Johnson , Erin E. ChemInform , 46 50 , no-no. Abstract High Resolution Image. Pair your accounts. Your Mendeley pairing has expired. Please reconnect. This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies.
Read the ACS privacy policy. Recently Viewed. Ion Trap TOF Orbitrap 41, Not all spectra in MS n are collected by the Orbitrap, but rather the accompanying ion trap. FTICR 43, Reasonable assignment given all fragmentation, accurate mass, and additional available spectral data. Helium was used as the ion-cooling gas and to perform CID experiments.
Balanced rectangular waveforms with the same amplitude but in opposite phase were applied to the x and y electrode pairs as trapping power, respectively. The dipolar excitation waveform was derived digitally by dividing down the frequency of the trapping waveform, and coupling with the trapping power similar to conventional rf mode.
The method of generating and scanning digital waveform has been described in detail before [ 30 ]. Reserpine was purchased from Aladdin-Reagent Ltd. In the experiments, the solution was pumped into an ESI capillary with an i.
Voltage for ESI was 4 kV. Precursor reserpine ions were isolated by digital asymmetric waveform isolation DAWI method [ 33 ]. The optimum ion excitation frequency was found by observing the CID mass spectrum while scanning trapping waveform frequency [ 30 ]. During the experiment, the rectangular dipolar excitation waveform amplitude was set at 2 V 0-p , and the CID duration was 40 ms. It needs to be mentioned that because of the low mass cutoff effect, some low mass fragments may not be detected in experiment, so the calculated E CID might be lower than it really is.
In other words, the real CID efficiency should be higher than the calculation results by this work. According to the above discussion and Equation 3 , for any mass selected precursor ion, its optimum excitation frequency f will depend on its excitation voltage V at a preselected q value.
In other words, for each V , there is a corresponding f. The relationship between f and V was tested in the experiment.
The optimum CID effiencies of precursor reserpine ions were obtained at trapping waveform amplitude of , , , , and V 0-P with the associated trapping waveform frequencies corresponding to It can be seen from these mass spectrum results that CID efficiency was dependent on the ion trapping waveform voltage, and higher voltage will result in higher CID efficiency.
This phenomenal can be explained by the following reason, that is, ion can absorb more electric energy from higher ion trapping potential, and the higher kinetic energy will result in more fragments. Since the highest output voltage of the power supply in this study was only V 0-P , the highest CID efficiency in this experiment was observed when the trapping waveform amplitude was V 0-P.
Table 1 illustrates the various amplitudes and frequencies of trapping waveform at optimum CID efficiency, and Figure 2 presents the relationship between the trapping waveform amplitude and the associated frequency in Table 1. Obviously, under the same experimental conditions, the higher the trapping waveform amplitude, the higher the frequency.
Linear relationship that exists between the trapping waveform amplitude V and the square of tapping waveform frequency f was observed according to the experimental results, and it is very consistent with theoretical prediction as Equation 3 shows. The least-squares best-fit linear curve was obtained with the following parameters:. Relationship between trapping waveform voltage V o-p , zero-to-peak amplitude and the associated frequency, f.
Also, a higher waveform voltage will give a higher CID efficiency. Table 3 illustrates the trapping waveform frequencies for having the optimum CID efficiencies at different q values, and Figure 4 shows the relationship between q and f illustrated in Table 3.
Relationship between q and trapping waveform frequency f when waveform amplitude is V 0-p. The least-square best-fit linear curve based on the experimental results is shown in Figure 4 , and some parameters are listed below:. This work proved that an efficient CID analysis of any mass selected precursor ion can be simply realized by using a digital ion trap mass spectrometry.
All of the optimum CID experimental parameters, such as ion trapping waveform voltage and frequency at a preselected q value, the relationship between ion trapping frequency and q value, and so on can be calculated. It is also indicates that CID efficiency can be increased by increasing the trapping waveform amplitude when the q is fixed. Other factors, including CID duration, cooling buffer gas type and pressure, dipolar resonant excitation voltages, etc.
Botitsi, H. Mass Spectrom. Brkic, B. Mayer, P. Carrera, M. Robinson, C. Nature , — Deng, L. Stafford, G. March, R. Schwartz, J.
Hopfgartner, G. Wells, J.
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