In‐source collision‐induced dissociation (IS‐CID): Applications, issues and structure elucidation with single‐stage mass analyzers

Parcher, Jon F.; Wang, Mei; Chittiboyina, Amar G.; Khan, Ikhlas A.

doi:10.1002/dta.2249

Cited by 35 publications

(32 citation statements)

References 40 publications

(94 reference statements)

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“…Other unidentified lipid compounds may also co-elute with bound MA, the nature of which needs further investigation. Free MAs were detected by UPLC-MS/MS analysis in a non-polar lipid eluted from rods, and it is possible that MAs linked to sugars may have undergone in-source, collision-induced dissociation (IS-CID) within the electrospray interface, yielding free MAs [49]. As the size of the signals for these putative carbohydrate-related protons in NMR was a small proportion of the total seen for the MA signals, it was possible to quantify total MA in samples using the WE standard, which migrated with a similar scan time to MA, as the surrogate standard.…”

Section: Discussionmentioning

confidence: 99%

Application of Thin-Layer Chromatography-Flame Ionization Detection (TLC-FID) to Total Lipid Quantitation in Mycolic-Acid Synthesizing Rhodococcus and Williamsia Species

Nahar

Baker

Nichols

et al. 2020

IJMS

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In addition to cell membrane phospholipids, Actinobacteria in the order Corynebacteriales possess a waxy cell envelope containing mycolic acids (MA). In optimized culture condition, some species can also accumulate high concentrations of intracellular triacylglycerols (TAG), which are a potential source of biodiesel. Bacterial lipid classes and composition alter in response to environmental stresses, including nutrient availability, thus understanding carbon flow into different lipid classes is important when optimizing TAG synthesis. Quantitative and qualitative analysis of lipid classes normally requires combinations of different extraction, derivatization, chromatographic and detection methods. In this study, a single-step thin-layer chromatography-flame ionization detection (TLC-FID) technique was applied to quantify lipid classes in six sub-Antarctic Corynebacteriales strains identified as Rhodococcus and Williamsia species. A hexane:diethyl-ether:acetic acid solvent system separated the total cellular lipids extracted from cells lysed by bead beating, which released more bound and unbound MA than sonication. Typical profiles included a major broad non-polar lipid peak, TAG and phospholipids, although trehalose dimycolates, when present, co-eluted with phospholipids. Ultra-performance liquid chromatography-tandem mass-spectrometry and nuclear magnetic resonance spectroscopy detected MA signatures in the non-polar lipid peak and indicated that these lipids were likely bound, at least in part, to sugars from cell wall arabinogalactan. Waxy esters were not detected. The single-solvent TLC-FID procedure provides a useful platform for the quantitation and preliminary screening of cellular lipid classes when testing the impacts of growth conditions on TAG synthesis.

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Section: Discussionmentioning

confidence: 99%

Application of Thin-Layer Chromatography-Flame Ionization Detection (TLC-FID) to Total Lipid Quantitation in Mycolic-Acid Synthesizing Rhodococcus and Williamsia Species

Nahar

Baker

Nichols

et al. 2020

IJMS

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“…As depicted in Figure , adduct ions are the primarily formed species in the charged aggregates. A significant proportion of these charged species may be observed on mass spectra if they are stable enough, but most of them generally evolve to give various charged species whose presence and abundance depend on the ionization conditions used for the analysis . These species result from the “decomposition” of the previously mentioned adduct ions formed with ionized agents (ie, protonated or deprotonated solvents or additives).…”

Section: Illustrative Examples and Discussionmentioning

confidence: 99%

“…A significant proportion of these charged species may be observed on mass spectra if they are stable enough, but most of them generally evolve to give various charged species whose presence and abundance depend on the ionization conditions used for the analysis. 35 These species result from the and more rarely a radical. Such in-source fragmentation is generally promoted by the site of ionization and occurs favorably when the cone voltage is increased.…”

Section: Nomenclature Chemical Consideration and Ions Annotationmentioning

confidence: 99%

Proposal for a chemically consistent way to annotate ions arising from the analysis of reference compounds under ESI conditions: A prerequisite to proper mass spectral database constitution in metabolomics

et al. 2019

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Nowadays, high‐resolution mass spectrometry is widely used for metabolomic studies. Thanks to its high sensitivity, it enables the detection of a large range of metabolites. In metabolomics, the continuous quest for a metabolite identification as complete and accurate as possible has led during the last decade to an ever increasing development of public MS databases (including LC‐MS data) concomitantly with bioinformatic tool expansion. To facilitate the annotation process of MS profiles obtained from biological samples, but also to ease data sharing, exchange, and exploitation, the standardization and harmonization of the way to describe and annotate mass spectra seemed crucial to us. Indeed, under electrospray (ESI) conditions, a single metabolite does not produce a unique ion corresponding to its protonated or deprotonated form but could lead to a complex mixture of signals. These MS signals result from the existence of different natural isotopologues of the same compound and also to the potential formation of adduct ions, homomultimeric and heteromultimeric ions, fragment ions resulting from “prompt” in‐source dissociations. As a joint reflection process within the French Infrastructure for Metabolomics and Fluxomics (MetaboHUB) and with the purpose of developing a robust and exchangeable annotated MS database made from pure reference compounds (chemical standards) analysis, it appeared to us that giving the metabolomics community some clues to standardize and unambiguously annotate each MS feature was a prerequisite to data entry and further efficient querying of the mass spectral database. The use of a harmonized notation is also mandatory for interlaboratory MS data exchange. Additionally, thorough description of the variety of MS signals arising from the analysis of a unique metabolite might provide greater confidence on its annotation.

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“…As demonstrated in Figure 3, various types of ions were formed by in-source collision-induced dissociation (IS-CID). The production of information-rich fragments by IS-CID can materially aid in the identification of components, elucidation of structures, and distinction between isomers and chemically similar components in complex mixtures [34]. Ion distribution in IS-CID has been commonly measured by ISY defined as = + ∑ where represents the measured intensity of the monitored ion and are the intensities of the additional ions formed in the source.…”

Section: Identification Of Tgsmentioning

confidence: 99%

Characterization, Quantification and Quality Assessment of Avocado (Persea americana Mill.) Oils

Mei

Chittiboyina

et al. 2020

Molecules

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Avocado oil is prized for its high nutritional value due to the substantial amounts of triglycerides (TGs) and unsaturated fatty acids (FAs) present. While avocado oil is traditionally extracted from mature fruit flesh, alternative sources such as avocado seed oil have recently increased in popularity. Unfortunately, sufficient evidence is not available to support the claimed health benefit and safe use of such oils. To address potential quality issues and identify possible adulteration, authenticated avocado oils extracted from the fruit peel, pulp and seed by supercritical fluid extraction (SFE), as well as commercial avocado pulp and seed oils sold in US market were analyzed for TGs and FAs in the present study. Characterization and quantification of TGs were conducted using UHPLC/ESI-MS. Thirteen TGs containing saturated and unsaturated fatty acids in avocado oils were unambiguously identified. Compared to traditional analytical methods, which are based only on the relative areas of chromatographic peaks neglecting the differences in the relative response of individual TG, our method improved the quantification of TGs by using the reference standards whenever possible or the reference standards with the same equivalent carbon number (ECN). To verify the precision and accuracy of the UHPLC/ESI-MS method, the hydrolysis and transesterification products of avocado oil were analyzed for fatty acid methyl esters using a GC/MS method. The concentrations of individual FA were calculated, and the results agreed with the UHPLC/ESI-MS method. Although chemical profiles of avocado oils from pulp and peel are very similar, a significant difference was observed for the seed oil. Principal component analysis (PCA) based on TG and FA compositional data allowed correct identification of individual avocado oil and detection of possible adulteration.

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In‐source collision‐induced dissociation (IS‐CID): Applications, issues and structure elucidation with single‐stage mass analyzers

Abstract: A discussion of the definition, advantages, and issues with the formation of ions in the transition region between an electrospray ionization (ESI) source and the ion optics of a mass analyzer is

Cited by 35 publications

References 40 publications

Application of Thin-Layer Chromatography-Flame Ionization Detection (TLC-FID) to Total Lipid Quantitation in Mycolic-Acid Synthesizing Rhodococcus and Williamsia Species

Application of Thin-Layer Chromatography-Flame Ionization Detection (TLC-FID) to Total Lipid Quantitation in Mycolic-Acid Synthesizing Rhodococcus and Williamsia Species

Proposal for a chemically consistent way to annotate ions arising from the analysis of reference compounds under ESI conditions: A prerequisite to proper mass spectral database constitution in metabolomics

Characterization, Quantification and Quality Assessment of Avocado (Persea americana Mill.) Oils

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