Restricted spectral accuracy analysis to identify the single correct organic compound elemental‐composition from Orbitrap accurate mass data lists obtained at very high resolution

Strife, Robert J.; Wang, Yongdong; Kuehl, Don

doi:10.1002/jms.4249

Cited by 4 publications

(2 citation statements)

References 17 publications

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“…In high-resolution DOM mass spectrum, the 13 C isotope peak usually appears beside the N 1 O x compound peak at an even nominal mass, for example, an 8 mDa mass difference is observed between [ 13 CC 13 H 13 O 10 ] − and [C 13 H 12 N 1 O 10 ] − because of the substitution between 13 CH and N. The presence and relative abundance of isotope peaks are of great importance in molecular formula identification; so far, many molecular formula programs have adopted isotope detection as a validation procedure. 58,59 However, Table 1 indicates that molecular formula assignment programs appropriate for FT-ICR MS may not be suitable for Orbitrap MS. Isotope abundance of Orbitrap MS is usually underestimated.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The instrument resolution mode was selected as 500,000. The sampling duration was 2 min for each acquisition, and the microscan was set at 3. ,, In the instrument parameter evaluation section, instrument parameters such as ion spray voltage, sheath gas, aux gas, ion transfer tube temperature, rf-lens, modified AGC target, and spectrums under different parameters were acquired. Detailed instrument parameters are shown in Table S1 (see the Supporting Information).…”

Section: Methodsmentioning

confidence: 99%

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Validation and Evaluation of High-Resolution Orbitrap Mass Spectrometry on Molecular Characterization of Dissolved Organic Matter

Pan

Zhuo

et al. 2020

ACS Omega

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Molecular composition of dissolved organic matter (DOM) is a hot topic in subjects such as environmental science and geochemistry. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been applied to molecular composition characterization of DOM successfully. However, high instrument and maintenance costs have constrained its wider application. A high-resolution Orbitrap mass spectrometer (Orbitrap MS) can provide approximately 500,000 resolving power (at m/z 200), which is potentially capable of characterizing the molecular composition of DOM. In this paper, the application of highresolution Orbitrap MS was evaluated by comparing with FT-ICR MS in the aspect of resolution, mass distribution, detection dynamic range, and isotopic peak intensity ratio. The impact of instrument parameters of Orbitrap MS was further investigated, which includes ionization, ion transfer, and mass detection. The result shows that the high-resolution Orbitrap MS is capable or even preferable for molecular characterization of DOM. However, the peak intensity distributions are dependent on the instrument parameters, which could affect the environmental impact assessment caused by the sample itself. The result indicates that development of a universal and comparable method is of great demand.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Validation and Evaluation of High-Resolution Orbitrap Mass Spectrometry on Molecular Characterization of Dissolved Organic Matter

Pan

Zhuo

et al. 2020

ACS Omega

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A feasible strategy based on isotopic fine structures to enhance the reliability of metabolite identification by Fourier transform ion cyclotron resonance mass spectrometry

Wang

et al. 2019

Rapid Comm Mass Spectrometry

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RationaleIn the process of the identification of unknown metabolites, the most important thing is to determine their real chemical formulae according to the accurate masses which are determined by high‐resolution mass spectrometry. However, high mass accuracy alone is not enough to exclude false candidates. Use of isotopic fine structures (IFSs) derived from Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR MS) as a single further constraint could decisively determine the molecular formulae for unknown metabolites.MethodsGastrodin, an active constituent from Gastrodia elata Bl., which can penetrate through the blood–brain barrier and rapidly decompose to p‐hydroxybenzyl alcohol in the brain, was selected as a model drug. The accurate masses, possible chemical formulae and IFSs of its metabolites in rat plasma were acquired using FT‐ICR MS.ResultsBesides gastrodin, a total of eight metabolites including two phase I and six phase II metabolites were detected. Their chemical formulae were decisively determined by IFSs. Furthermore, their chemical structures were identified by comparing their fragment ions with those of gastrodin. Results indicated the metabolic pathways of gastrodin in rats including deglycosylation, oxidation, glucuronidation, sulfate conjugation and glycine conjugation.ConclusionsIt is demonstrated that IFSs are effective in unambiguous determination of chemical formulae of metabolites. It could be used as a feasible strategy to enhance the reliability of metabolite identification in drug metabolism studies.

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Spectrally accurate quantitative analysis of isotope‐labeled compounds

Kuehl¹,

Wang²,

Wang

et al. 2021

Rapid Comm Mass Spectrometry

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Calculated profile mode mass spectrometry (MS) data are fitted to lineshape‐calibrated liquid chromatography LC/MS data using a Multiple Linear Regression (MLR) model to quantitate the relative concentrations of stable or radiolabeled compound mixtures. This alternative approach significantly improves the precision and accuracy over existing MS methods while providing the much‐needed statistical diagnostics on the goodness‐of‐fit model and thus reliability of the quantitative results obtained. Test compound data containing S/Cl atoms have been measured with either stable deuterium labeling or radioisotope uniform 14C labeling onto an aromatic ring. Since the entire relative distribution of variously labeled compounds is automatically obtained through this approach, it is feasible to directly calculate the Specific Activity (SA) from such mass spectral analysis without radioactivity detection and the usual standard curve quantitation. The applicability of this approach to systematically and accurately accommodate and account for incomplete labeling chemistry or other impurities is also discussed, with wide‐ranging implications including metabolic flux, HDX (Hydrogen/Deuterium Exchange), and quantitative proteomics.

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Restricted spectral accuracy analysis to identify the single correct organic compound elemental‐composition from Orbitrap accurate mass data lists obtained at very high resolution

Cited by 4 publications

References 17 publications

Validation and Evaluation of High-Resolution Orbitrap Mass Spectrometry on Molecular Characterization of Dissolved Organic Matter

Validation and Evaluation of High-Resolution Orbitrap Mass Spectrometry on Molecular Characterization of Dissolved Organic Matter

A feasible strategy based on isotopic fine structures to enhance the reliability of metabolite identification by Fourier transform ion cyclotron resonance mass spectrometry

Spectrally accurate quantitative analysis of isotope‐labeled compounds

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