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 |