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Table 1 Concentration rage (min–max, ng/L) of individual targets identified in water samples from three rivers

From: Occurrence of plant secondary metabolite fingerprints in river waters from Eastern Jutland, Denmark

Compound name Compound class Formula CAS no. m/z RT (min) log Kow MDL, ng/L Concentration range (min–max, ng/L)
BS KM VJ
Adenine Purine base C5H5N5 73-24-5 136.0619 0.5 − 0.73 0.5 0.5–2.4 0.7–1.9 1.6–6.1
Aesculetin Coumarin C9H6O4 305-01-1 179.0336 3.6 0.55 5.0 7–22.6 9.4–16.4 13.2–34.8
Coniine Alkaloid C8H17N 458-88-8 128.1433 7.1 2.59 3.0 3.8–8.9 3.3–8.7 45.7–400.5
Coumarin Coumarin C9H6O2 91-64-5 147.0441 7.3 1.51 3.6 ND 4.5–9.5 ND
Cytisin Alkaloid C11H14N2O 485-35-8 191.1179 0.5 0.60 1.0 4.6–8 3.8–8.8 7.6–24.8
Daidzein Flavonoid C15H10O4 486-66-8 255.065 9.5 2.55 1.0 ND ND 84.7–281.9
Echimidine Alkaloid C20H31NO7 520-68-3 398.217 6.4 2.33 0.8 3.4–4.2 ND ND
Echimidine N-oxide Alkaloid C20H31NO8 41093-89-4 414.2117 6.5 1.56 2.7 13.5–34.7 ND ND
Fraxetin Coumarin C10H8O5 574-84-5 209.0443 6.2 0.38 3.5 11–20.3 10–16.3 11–29.3
Fraxidin Coumarin C11H10O5 525-21-3 223.06 7.8 0.42 1.8 4.9–15.4 5.9–16.3 7–13.8
Guanosine Purine base C10H13N5O5 118-00-3 284.0984 0.5 − 1.71 1.5 2.4 5.8 2.5–2.8
Hordenine Alkaloid C10H15NO 539-15-1 166.1226 0.5 1.53 1.6 5.5–11.5 5–11.3 13.1–21.9
Hyperoside Flavonoid C21H20O12 482-36-0 465.1017 8.7 − 0.92 2.7 5.5–36.2 3.9–42.6 3.7–51.6
Indole-3-carboxaldehyde Alkaloid C9H7NO 487-89-8 146.0601 6.8 1.77 3.0 5.3–18.2 5.9–20.1 12.2–108.5
Intermedine Alkaloid C15H25NO5 10285-06-0 300.1801 0.7 0.91 0.5 1.3–8.5 1.2–3.9 4.2–12.5
Intermedine N-oxide Alkaloid C15H25NO6 95462-14-9 316.1752 0.8 0.15 1.3 11.5–24.8 4.2–15.8 18.9–47
Isofraxidin Coumarin C11H10O5 486-21-5 223.0599 7.4 0.68 3.9 5.9–30.1 6.3–24 15.2–49.1
Isophorone Cyclic ketone C9H14O 78-59-1 139.1117 9.0 2.62 5.5 ND 12.2–25.1 13.6
Kaempferitrin Flavonoid C27H30O14 482-38-2 579.1707 9.3 − 1.10 4.3 5.5–19.4 5.8–51.8 5.4–6.8
Lycopsamine N-oxide Alkaloid C15H25NO6 95462-15-0 316.1751 0.5 0.15 0.5 ND 3.2 ND
Nicotiflorin Flavonoid C27H30O15 17650-84-9 595.165 9.3 − 0.63 3.0 5.2–26.4 11.2–15.9 6.6–7.2
Piperine Alkaloid C17H19NO3 94-62-2 286.1434 12 3.69 0.2 ND 0.4–18.1 0.3–0.4
Psoralen Coumarin C11H6O3 66-97-7 187.0388 9.2 2.06 2.9 ND ND 5.0
Quercetin Flavonoid C15H10O7 117-39-5 303.0496 8.6 1.48 5.3 23–23.5 23.9–31.2 11.3–36.5
Rutin Flavonoid C27H30O16 153-18-4 611.1604 8.7 − 1.11 5.0 5.2–62 7.2–191 8.2–76.3
Scopoletin Coumarin C10H8O4 92-61-5 193.0496 7.0 0.86 1.5 7.7–22.6 5.5–19.1 9.1–14
Sparteine Alkaloid C15H26N2 90-39-1 235.2168 0.7 2.73 1.7 4.5–6.8 4.4–10.8 4.5–9.7
  1. KM Kvak Moellebaek, VJ river, BS Ballegab Skovbaek stream, ND not detected, MDL method detection limit, log Kow evaluated using EPI Suite