A Survey of Orbitrap All Ion Fragmentation Analysis Assessed by an R MetaboList Package to Study Small-molecule Metabolites

Sentandreu, Enrique; Peris‐Díaz, Manuel David; Sweeney, Shannon R.; Chiou, Jennifer; Munoz, Nathalie Munoz; Tiziani, Stefano

doi:10.1101/257147

Cited by 5 publications

(3 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1 , the sensitivity increased when the spectrum is acquired in AIF mode providing higher intensities for the same fragments under the same experimental conditions (CE energy, concentration, MS parameters). A similar result was also highlighted by Sentandreu et al., [9] who reported that the breakdown pattern of previously isolated compounds and AIF patterns cannot be comparable. An over-breakdown is generally observed when AIF is applied retrieving a higher transition intensity rather than the molecular ion at the same collision energy.…”

Section: Methods Detailssupporting

confidence: 82%

A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water

2021

View full text Add to dashboard Cite

Among natural freshwater pollutants, cyanotoxins, mycotoxins, and phytotoxins are the most important and less studied. Their identification in surface water is challenging especially cause of the lack of standards and established analytical parameters. Most target methods focus one or a single group of compounds with similar characteristics. Here we present an AIF fast method for the tentative identification of natural toxins in water. Respect to the previous method [1] , it offers higher performances for the acquisition of unknown compounds at low levels for higher number of analytes. The key aspects of the method are: • The qualitative screening DIA-AIF workflow using Q Exactive Orbitrap . Both targeted and suspect screening bases have been combined with online databases and suspect list to retrieve candidates as suspect natural toxins and their metabolites or degradation products. • The in-silico analysis of mass spectrums allowed a fast structural characterization. • The workflow has been finally applied to real samples coming from the Czech Republic, Italy, and Spain allowing the determination of 17 suspect natural toxins, 4 of them confirmed. None toxin passed the limit of 1 µg/L taken from the legislation applied for microcystin LR and arbitrarily extended to all toxins.

show abstract

Section: Methods Detailssupporting

confidence: 82%

A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water

2021

View full text Add to dashboard Cite

show abstract

“…The use of high-resolution mass spectrometry stands as the best alternative when performing simultaneous determinations of analytes. Identification based on full scan-all ion fragmentation analysis represents an improvement in mass accuracy when compared to traditional multiple reaction monitoring analysis based on triple quadrupole [ 20 ]. Furthermore, Q-Orbitrap offers a better performance than other high-resolution mass spectrometers for low m / z compounds, as most mycotoxins.…”

Section: Introductionmentioning

confidence: 99%

Occurrence and Exposure Assessment of Mycotoxins in Ready-to-Eat Tree Nut Products through Ultra-High Performance Liquid Chromatography Coupled with High Resolution Q-Orbitrap Mass Spectrometry

et al. 2020

View full text Add to dashboard Cite

Tree nuts have become popular snacks due to their attributed benefits in the health state. Nevertheless, their susceptibility to fungal contamination lead to the occurrence of potentially dangerous mycotoxins. Hence, the aim of this work was to evaluate the presence of mycotoxins in ready-to-eat almonds, walnuts, and pistachios from Italian markets. The most relevant mycotoxin found in almonds was α-zearalanol in 18% of samples (n = 17) ranging from 3.70 to 4.54 µg/kg. Walnut samples showed frequent contamination with alternariol, present in 53% of samples (n = 22) at levels from 0.29 to 1.65 µg/kg. Pistachios (n = 15) were the most contaminated commodity, with β-zearalenol as the most prevalent toxin present in 59% of samples ranging from 0.96 to 8.60 µg/kg. In the worst-case scenario, the exposure to zearalenone-derived forms accounted for 15.6% of the tolerable daily intake, whereas it meant 12.4% and 21.2% of the threshold of toxicological concern for alternariol and alternariol monomethyl-ether, respectively. The results highlighted the extensive presence of Alternaria toxins and zearalenone-derived forms, scarcely studied in ready-to-eat tree nut products, highlighting the necessity to include these mycotoxins in analytical methods to perform more realistic risk assessments.

show abstract

“…Freely available MZmine 2 v.2.53 ( ) loading an in-house library ( Table S1 ), listing the aforementioned characteristic peptides of preliminary protein candidates, processed MS 1 data as indicated by Sentandreu et al 13 with some modifications. For better results, merged MS 1 –dd-MS 2 raw data files needed demultiplexing ( ) and only isolated MS 1 information was handled for accurate quantification using the following optimized settings: mass tolerance, 5 ppm; minimum scans-across-peak (scan rate) for reliable quantification, 8; 19 retention time tolerance for library interrogation, 0.5 min; and retention time tolerance for chromatograms alignment, 1 min. Chromatographic results were appropriately normalized through spiked IS and peptide ratios from meat groups assayed (normal/high or high/normal) were finally conformed to elaborate the definitive list of protein biomarkers discussed in protein functional analysis.…”

Section: Methodsmentioning

confidence: 99%

Protein Biomarkers of Bovine Defective Meats at a Glance: Gel-Free Hybrid Quadrupole-Orbitrap Analysis for Rapid Screening

Sentandreu

Fuente‐Garcia

Pardo

et al. 2021

J. Agric. Food Chem.

Self Cite

View full text Add to dashboard Cite

An understanding of biological mechanisms that could be involved in the stress response of animal cattle prior to slaughter is critical to create effective strategies aiming at the production of high-quality meat. The sarcoplasmic proteome of directly extracted samples from normal and high ultimate pH (pHu) meat groups was studied through a straightforward gel-free strategy supported by liquid chromatography hybrid quadrupole-Orbitrap high-resolution mass spectrometry (LC-HRMS) analysis. A stepped proteomic pipeline combining rapid biomarker hunting supported by qualitative protein Mascot scores followed by targeted label-free peptide quantification revealed 26 descriptors that characterized meat groups assayed. The functional study of the proposed biomarkers suggested their relevant role in metabolic, chaperone/stress-related, muscle contractility/fiber organization, and transport activities. The efficiency, flexibility, rapidity, and easiness of the methodology proposed can positively contribute to the creation of innovative proteomic alternatives addressing meat quality assessment.

show abstract

A Survey of Orbitrap All Ion Fragmentation Analysis Assessed by an R MetaboList Package to Study Small-molecule Metabolites

Cited by 5 publications

References 30 publications

A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water

A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water

Occurrence and Exposure Assessment of Mycotoxins in Ready-to-Eat Tree Nut Products through Ultra-High Performance Liquid Chromatography Coupled with High Resolution Q-Orbitrap Mass Spectrometry

Protein Biomarkers of Bovine Defective Meats at a Glance: Gel-Free Hybrid Quadrupole-Orbitrap Analysis for Rapid Screening

Contact Info

Product

Resources

About