Dataset
Metabolomic Transformation of Conjugated Benzotriazole Phytometabolites During In-vitro Digestion
University of Iowa
02/09/2026
DOI: 10.25820/data.007848
Abstract
This data set contains .mzML files (acquired through high resolution mass spectrometry analysis and converted from MS .raw file to .mzML using mzmine 4.8.0) used to study metabolomic transformation of conjugated Benzotriazole phytometabolites following in-vitro digestion of Benzotriazole exposed growth of Arabidopsis thaliana, a model Brassica plant. Arabidopsis seedlings were grown hydroponically in sterile Murashige and Skoog Basal (MS) medium for 11 days in autoclaved Magenta boxes. After the initial growth period, the plants were then exposed to Benzotriazole (BT) at a concentration of 1.0 mg/L MS media to facilitate plant uptake and phytotransformation of Benzotriazole. After 5 days of growth in BT exposure, plants were harvested and simulated in-vitro digestion of the plants were performed following INFOGEST protocol consisting of oral, gastric and intestine phase for the digestion treatment (DT) plants.
Two control groups of plants during the in-vitro digestion included: negative control (NC; in - vitro digestion of plant grown without BT exposure) to account for background matrix effect, and water control (WC; no digestion, water only exposure of BT exposed plants at same temperature, stirring condition and duration of the three phase in-vitro digestion ) to compare the effect of digestive environment (e.g., pH, enzymes, bile). After the three phase digestion, the intestine phase liquid digesta samples for digestion treatment (DT), negative control (NC), and water control (WC) plants were separated from plant tissue by syringe needle, centrifuged at 10000 ×g for 10 minutes to collect the supernatant, adjusted to pH 8.0. Subsamples of the liquid digesta (1 mL, 0.22µm-filtered) were treated with enzyme inhibitors (0.1 M pefabloc at 50 µL/mL and 10mM orlistat at 10µL/ml) to quench further enzymatic transformation and stored in −80 °C freezer. The digesta samples were analyzed using a Thermo Q-Exactive Orbitrap High Resolution Mass Spectrometer (HRMS) and raw data files obtained from the run are provided in this data deposit.
The .mzML data file in this deposit will support reuse of the files for postprocessing of the data by any software including non-proprietary software by anyone to conduct their own metabolomic transfromation study or any future metabolomic transformation study for emerging contaminants like benzotriazole.
Details
- Title: Subtitle
- Metabolomic Transformation of Conjugated Benzotriazole Phytometabolites During In-vitro Digestion
- Creators
- Sraboni Chowdhury (Author) - University of IowaGregory H LeFevre (Corresponding Author) - University of Iowa, Civil and Environmental Engineering
- Contributors
- Brian Westra (Data Curator) - University of Iowa, Humanities and Social Sciences/Scholarly Impact
- Resource Type
- Dataset
- DOI
- 10.25820/data.007848
- Publisher
- University of Iowa
- Grants
- USDA NIFA Plant Uptake, 2021-67019-33680, National Institute of Food and Agriculture (United States, Washington) - NIFA
- Language
- English
- Date collected
- 04/30/2020–04/30/2020
- Date published
- 02/09/2026
- Academic Unit
- Civil and Environmental Engineering; Humanities and Social Sciences/Scholarly Impact
- Record Identifier
- 9984847840702771
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