Additional file 2 of Non-target screening for detecting the occurrence of plant metabolites in river waters
Creators: name: Mulatu Yohannes Nanusha
name: Krauss, Martin
name: Brack, Werner
Publisher: name: figshare
Year: 2020
Subjects: subject: Ecology
subject: FOS: Biological sciences
subject: FOS: Biological sciences

description: Additional file 2: Table S4. Setting for MZmine data processing. Table S5. Setting used in CSI:Finger ID for in silico fragment pattern prediction. Table S6. Setting used in MetFrag for in silico fragment pattern prediction. Table S7. Setting used in CFM ID for in silico fragment pattern prediction. Table S8. Concentration of detected metabolites in both water samples and aqueous plant elutriates. Figure S1. Work flow for the non-target detection of SPMs in river waters. Figure S2. Extracted ion chromatograms of adenine in reference standard, water sample and plant (Galanthus nivalis) elutriates. NL: signal intensity at 100%. Figure S3. MS/MS spectra (HCD fragmentation at 55 a.u.) of adenine in a reference standard, water sample and plant (Galanthus nivalis) elutriates. Figure S4. Extracted ion chromatograms of kaempferol in reference standard, water sample and plant (Galanthus nivalis) elutriates. (NL: signal intensity at 100%). Figure S5. MS/MS spectra (HCD fragmentation at 55 a.u.) of kaempferol in a reference standard, water sample and plant (Galanthus nivalis) elutriates. Figure S6. Extracted ion chromatograms of apiin in reference standard, water sample and plant (Digitalis purpurea) elutriates. NL: signal intensity at 100%. Figure S7. MS/MS spectra (HCD fragmentation at 45 a.u.) of apiin in a reference standard, water sample and plant (Digitalis purpurea) elutriates. Figure S8. Extracted ion chromatograms of hyperoside in reference standard, water sample and plant (Galanthus nivalis) elutriates. NL: signal intensity at 100%. Figure S9. MS/MS spectra (HCD fragmentation at 55 a.u.) of hyperoside in a reference standard, water sample and plant (Galanthus nivalis) elutriates. Figure S10. Extracted ion chromatograms of nicotiflorin in reference standard, water sample and plant (Fraxinus excelsior) elutriates. NL: signal intensity at 100%. Figure S11. MS/MS spectra (HCD fragmentation at 45 a.u.) of nicotiflorin in a reference standard, water sample and plant (Fraxinus excelsior) elutriates. Figure S12. Extracted ion chromatograms of cynaroside in reference standard, water sample and plant (Galanthus nivalis) elutriates. NL: signal intensity at 100%. Figure S13. MS/MS spectra (HCD fragmentation at 45 a.u.) of cynaroside in a reference standard, water sample and plant (Galanthus nivalis) elutriates. Figure S14. Extracted ion chromatograms of isofraxidin in reference standard, water sample and plant (Fraxinus excelsior) elutriates. NL: signal intensity at 100%. Figure S15. MS/MS spectra (HCD fragmentation at 55 a.u.) of isofraxidin in a reference standard, water sample and plant (Fraxinus excelsior) elutriates. Figure S16. Extracted ion chromatograms of kaempferitrin in reference standard and water sample. NL: signal intensity at 100%. Figure S17. MS/MS spectra (HCD fragmentation at 45 a.u.) of kaempferitrin in a reference standard and water sample. Figure S18. Extracted ion chromatograms of alpinetin in reference standard and water sample. NL: signal intensity at 100%. Figure S19. MS/MS spectra (HCD fragmentation at 45 a.u.) of alpinetin in a reference standard and water sample. Figure S20. Extracted ion chromatograms of quercetin in reference standard, water sample and plant (Fraxinus excelsior) elutriates. NL: signal intensity at 100%. Figure S21. MS/MS spectra (HCD fragmentation at 55 a.u.) of quercetin in a reference standard, water sample and plant (Fraxinus excelsior) elutriates. Figure S22. Extracted ion chromatograms of guanosine in reference standard, water sample and plant (Digitalis purpurea) elutriates. NL: signal intensity at 100%. Figure S23. MS/MS spectra (HCD fragmentation at 45 a.u.) of guanosine in a reference standard, water sample and plant (Digitalis purpurea) elutriates. Figure S24. Extracted ion chromatograms of trifolin in reference standard, water sample and plant (Galanthus nivalis) elutriates. NL: signal intensity at 100%. Figure S25. MS/MS spectra (HCD fragmentation at 45 a.u.) of trifolin in a reference standard, water sample and plant (Galanthus nivalis) elutriates. Figure S26. Distribution of detected metabolites in the aqueous plant elutriates.