Metabolomic aspects of conservative and resistance-related el-ements of response to Fusarium culmorum in the grass family
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Raw data used for experiments described at https://www.preprints.org/manuscript/202207.0378/v1
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Methanolic extracts for LC-MS analysis were prepared. LC-MS system consisted of UPLC with a photodiode‐array detector PDAeλ (Acquity System; Waters) hyphenated to a high‐resolution Q‐Exactive hybrid MS/MS quadrupole Orbitrap mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA). Chromatographic profiles of metabolites and quantitative measurements were obtained using water acidified with 0.1% formic acid (solvent A) and acetonitrile (solvent B) with a mobile phase flow of 0.35 mL/min on a ACQUITY UPLC HSS T3 C18 column (2.1 × 50 mm, 1.8 μm particle size; Waters) at 22 °C. The injection volume was 5 μL. Q‐Exactive MS operated in Xcalibur version 3.0.63 with the following settings: heated electrospray ionization ion source voltage −3 kV or 3 kV; sheath gas flow 30 L/min; auxiliary gas flow 13 L/min; ion source capillary temperature 250 °C; auxiliary gas heater temperature 380 °C. MS/MS mode (data-dependent acquisition) was recorded in negative and positive ionization, at a resolution of 70000 and the AGC (ion population) target 3e6, and a scan range of 80 to 1000 m/z. The obtained LC-MS data were processed for peak detection, deisotoping, alignment and gap filling using MZmine 2.51 [21] separately for positive and negative ionization mode; then, data from both modes were combined. Signals corresponding to mycotoxins identified in LC-MS/MS on the basis of literature data, databases, and fragmentation spec-tra were removed from analysis (Table S1). The prepared data table was post-processed for missing values imputation, log transformation, and data filtering for further statistical analysis.