Original GC/EI/MS total ion chromatograms of Lemna (Lemna minor L.) treated or not with metribuzin, glyphosate, and their binary mixtures.

The GC/EI/MS metabolite profiles of Lemna minor L. plants were recorded following treatments with sub-lethal concentrations of the herbicidal active ingredients (a.i.) metribuzin and glyphosate, and various of their binary mixtures. The raw GC/EI/MS total ion chromatograms (*.cdf format) of the Lemna's endo-metabolomes were recorded, which are included in this article. Since Lemna is a model organism in ecotoxicological studies, the dataset could serve as a reference for Lemna metabolomics studies related to the investigation of the effects of phytotoxic compounds and their mixtures on its metabolism. Also, the dataset could be a valuable resource for the discovery of validated biomarkers of the toxicity of mixtures. The dataset support the research article "Kostopoulou et al., Assessment of the effects of metribuzin, glyphosate, and their mixtures on the metabolism of the model plant Lemna minor L. applying metabolomics. "Chemosphere 239, 2020, 124582."

Data

TIC of Lemna minor L. endo-metabolomes in *.cdf format corresponding to profiles of untreated (control) plants and plants treated with metribuzin (M), glyphosate (G), and binary mixtures [glyphosate-metribuzin 50%–50%, 25%–75%, 75%–25% (% of their corresponding EC50 values].

Experimental design, materials, and methods

The aquatic microphyte Lemna minor L. was used for the monitoring of the effects of metribuzin, glyphosate, and binary mixtures on its metabolism and the discovery of the corresponding biomarkers of toxicity [1]. The experimental design and sample preparation was based on previously described protocols following optimization [[2], [3], [4]].

For the extraction of the Lemna endo-metabolomes a mixture (50-50, v/v) of ethyl acetate and methanol (MeOH) (GC/MS grade, 99.9% purity) (Carlo Erba Reagents, val de Reuil, France) was used. In sample preparation for GC/EI/MS metabolomics analyses, pyridine (99.8%, v/v), methoxylamine hydrochloride (98%, w/w), ribitol, and analytical standards of selected Lemna metabolites, were used (Sigma-Aldrich Ltd., Darmstadt, Germany). N- Trimethylsilyl-N-methyl trifluoroacetamide (MSTFA, Macherey and Nagel, Düren, Germany) was used for the silylation of the samples.

The derivatized Lemna extracts (1 μL) were injected on column. An HP-5MS column (Agilent Technologies Inc.) was used; length; 30 m, i.d.; 0.25 mm, film thickness 0.25 μm. Samples were injected applying a 5:1 split. The injector's temperature was set at 230oC. The temperature of the oven was set initially at 70oC, kept stable for 5 min, followed by a 5oC min−1 increase to 295oC, stable for 2 min. Positive electron ionization at 70eV was used and full scan mass spectra were acquired in the mass range 50–800 Da (4 scans s−1), with a 10 min solvent delay. The temperature of the MS source was set at 230oC and that of the quadrupole at 230oC. Helium was used as the carrier gas at a 1 mL min−1 flow rate.

Specifications Table

Subject	Agricultural and Biological Sciences (General)
Specific subject area	Ecotoxicology, ecotoxicogenomics
Type of data	Raw GC/EI/MS total ion chromatograms (*.cdf format)
How data were acquired	Untargeted GC/EI/MS metabolomics analysisInstrument: Agilent 6890 MS platform (Agilent Technologies Inc.), equipped with a 5973 series mass selective detector (MSD) and a 7683 autosamplerAcquisition of data using the MSD Chemstation (Agilent)
Data format	Raw (*.cdf)
Parameters for data collection	Column: HP-5MS, length; 30 m, i.d.; 0.25 mm, film thickness 0.25 μm, Agilent Technologies Inc.Split ratio: 5:1Injector temperature: 230oCOven temperature: 70oC, stable for 5 min, 5oC min−1 increase to 295oC, stable for 2 min.Carrier gas: Helium at a flow rate of 1 mL min−1Ionization: Positive electron ionization, 70eVFull scan 50–800 Da (4 scans s−1)Temperature of the MS source, 230oC, quadrupole 230oC
Description of data collection	TIC of the Lemna metabolomes performing full scanning over the mass range between 50 and 800 Da
Data source location	Institution: Agricultural University of AthensCity/Town/Region: AthensCountry: Greece
Data accessibility	Repository name: Pesticide Metabolomics Group databaseData identification number: Lemna minor L. (PMG-04-19) Direct URL to data: https://www.aua.gr/pesticide-metabolomicsgroup/Resources/default.html
Related research article	Author's name; Sofia Kostopoulou, Georgia Ntatsi, Gerasimos Arapis, Konstantinos A. AliferisTitle; Assessment of the effects of metribuzin, glyphosate, and their mixtures on the metabolism of the model plant Lemna minor L. applying metabolomicsJournal; Chemosphere 239, 2020, 124582.DOI; https://doi.org/10.1016/j.chemosphere.2019.124582.

Value of the Data• The data provide an overview of the effects of the herbicides metribuzin, glyphosate, and their mixtures on the metabolism of Lemna minor L. • The dataset could be used by researchers working on the investigation of the combined effects of mixtures on the metabolism of model biological systems • To the best of our knowledge, no similar data exist on the combine effect of phytotoxic compounds on the metabolism of Lemna