Structure-drift time relationships in ion mobility mass spectrometry

Fasciotti, Maíra; Lalli, Priscila M.; Heerdt, Gabriel; Steffen, Rafael Augusto; Corilo, Yuri; Sá, Gilberto F. de; Daroda, Romeu J.; Reis, Francisco de A.M.; Morgon, Nelson H.; Pereira, Roberto; Eberlin, Marcos N.; Klitzke, Clécio F.

doi:10.1007/s12127-013-0129-1

Cited by 26 publications

(29 citation statements)

References 42 publications

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“…This indicates that the degree of condensation (e.g., rings and double bonds) imposes structural boundaries, reducing the CCS of a molecule. 85, 127 In addition to the initial photo-solubilization, as the exposure of the WAF to light increases, a greater number of assignments with carbon numbers greater than 40 are observed, particularly comparing 16 and 115h. Furthermore, there is an increase in the number of oxygenated classes and a decrease in the HC class, particularly for compounds with DBE>9.…”

Section: Resultsmentioning

confidence: 99%

Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS

Benigni¹,

Sandoval²,

Thompson

et al. 2017

Environ. Sci. Technol.

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For the first time, trapped ion mobility spectrometry (TIMS) in tandem with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) is applied to the analysis of the low energy water accommodated fraction (WAF) of a crude oil as a function of the exposure to light. The TIMS-FT-ICR MS analysis provided, in addition to the heteroatom series identification, new insights into the WAF isomeric complexity (e.g., [m/z; chemical formula; collision cross section] datasets) for a better evaluation of the degree of chemical and structural photo-induced transformations. Inspection of the [m/z; chemical formula; collision cross section] datasets shows that the WAF composition changes as a function of the exposure to light in the first 115 hours by initial photo-solubilization of HC components and their photo-oxidation up to O4–5 of mainly high double bond equivalence species (DBE > 9). The addition of high resolution TIMS (resolving power of 90–220) to ultrahigh resolution FT-ICR MS (resolving power over 400k) permitted the identification of a larger number of molecular components in a single analysis (e.g., over 47k using TIM-MS compared to 12k by MS alone), with instances of over 6-fold increase in the number of molecular features per nominal mass due to the WAF isomeric complexity. This work represents a stepping stone towards a better understanding of the WAF components and highlights the need for better experimental and theoretical approaches to characterize the WAF structural diversity.

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Section: Resultsmentioning

confidence: 99%

Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS

Benigni¹,

Sandoval²,

Thompson

et al. 2017

Environ. Sci. Technol.

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“…High-definition mass spectrometry (HDMS) is a technology that relies on the mobility of ions, including small molecules, according to the charge, shape, and size in the gas phase inside the MS instrument. 26,27 The collision cross section (CCS) of each metabolite can be calculated with the drift time acquired in the mobility cell to provide specific information on each structure. In addition, the background noise levels were reduced using HDMS, and clear mass spectra could be obtained for the identification of metabolites.…”

Section: Metabolomics Is Classified Into Targeted Metabolomics (T-met)mentioning

confidence: 99%

“…However, there were still isomeric and isobaric species, such as lipids. High‐definition mass spectrometry (HDMS) is a technology that relies on the mobility of ions, including small molecules, according to the charge, shape, and size in the gas phase inside the MS instrument . The collision cross section (CCS) of each metabolite can be calculated with the drift time acquired in the mobility cell to provide specific information on each structure.…”

Section: Introductionmentioning

confidence: 99%

Identification of novel biomarkers of hepatocellular carcinoma by high‐definition mass spectrometry: Ultrahigh‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry and desorption electrospray ionization mass spectrometry imaging

Nagai

Uranbileg

Chen

et al. 2019

Rapid Comm Mass Spectrometry

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Rationale Hepatocellular carcinoma (HCC) is a highly malignant disease for which the development of prospective or prognostic biomarkers is urgently required. Although metabolomics is widely used for biomarker discovery, there are some bottlenecks regarding the comprehensiveness of detected features, reproducibility of methods, and identification of metabolites. In addition, information on localization of metabolites in tumor tissue is needed for functional analysis. Here, we developed a wide‐polarity global metabolomics (G‐Met) method, identified HCC biomarkers in human liver samples by high‐definition mass spectrometry (HDMS), and demonstrated localization in cryosections using desorption electrospray ionization MS imaging (DESI‐MSI) analysis. Methods Metabolic profiling of tumor (n = 38) and nontumor (n = 72) regions in human livers of HCC was performed by an ultrahigh‐performance liquid chromatography quadrupole time‐of‐flight MS (UHPLC/QTOFMS) instrument equipped with a mixed‐mode column. The HCC biomarker candidates were extracted by multivariate analyses and identified by matching values of the collision cross section and their fragment ions on the mass spectra obtained by HDMS. Cryosections of HCC livers, which included both tumor and nontumor regions, were analyzed by DESI‐MSI. Results From the multivariate analysis, m/z 904.83 and m/z 874.79 were significantly high and low, respectively, in tumor samples and were identified as triglyceride (TG) 16:0/18:1(9Z)/20:1(11Z) and TG 16:0/18:1(9Z)/18:2(9Z,12Z) using the synthetic compounds. The TGs were clearly localized in the tumor or nontumor areas of the cryosection. Conclusions Novel biomarkers for HCC were identified by a comprehensive and reproducible G‐Met method with HDMS using a mixed‐mode column. The combination analysis of UHPLC/QTOFMS and DESI‐MSI revealed that the different molecular species of TGs were associated with tumor distribution and were useful for characterizing the progression of tumor cells and discovering prospective biomarkers.

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“…4,5 The CCS is related to the ion size and shape meaning it provides significant information to speculate the molecular structure. 6 IMS has frequently been applied in the measurement of CCSs of biomolecules and polymers. [7][8][9] It can also be used for density measurement of vapor phase ions to compare with those in the condensed phase although this capacity has not been exercised in modern ion mobility instruments.…”

Section: Introductionmentioning

confidence: 99%

Collision cross section (CCS) measurement by ion cyclotron resonance mass spectrometry with short‐time Fourier transform

Zhang

et al. 2018

Rapid Comm Mass Spectrometry

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Structure-drift time relationships in ion mobility mass spectrometry

Cited by 26 publications

References 42 publications

Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS

Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS

Identification of novel biomarkers of hepatocellular carcinoma by high‐definition mass spectrometry: Ultrahigh‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry and desorption electrospray ionization mass spectrometry imaging

Collision cross section (CCS) measurement by ion cyclotron resonance mass spectrometry with short‐time Fourier transform

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