Annotation data by SIRIUS of all Rhodococcus strain at 20, 25 and 30 C

This dataset contains molecular formula and compound class annotations generated using SIRIUS (version 5.8.6) and CANOPUS for all Rhodococcus strains analysed in this study, cultivated at three different temperatures (20 °C, 25 °C, and 30 °C). The dataset includes high-resolution MS/MS data collected by LC-HRMS/MS using a Dionex UltiMate™ 3000 coupled to Q-Exactive™ (Thermo-Scientific, Germany) in positive ionisation mode.SIRIUS was used to compute molecular formula predictions, CSI:FingerID structure suggestions, and CANOPUS compound class classifications for all detected features. The folder includes:A summary table with annotated compounds, adduct type, predicted formulas, SIRIUS scores, and classification level.CANOPUS output for compound class predictions.These results support the metabolomic comparisons presented across all Rhodococcus strains under variable temperature conditions, and are referenced in the manuscript’s supplementary material (Figures 3, S5 and S6).