Table 2.
Identification of specialized metabolites in American Elderberry juices through untargeted metabolomics analysis.
| No. | Compound | RTmed (min) | Formula | Adducts | Theoretical Mass | Observed Mass | Δm (ppm) | Identification procedure |
|---|---|---|---|---|---|---|---|---|
| 1 | Caffeic acid | 2.57 | C9H8O4 | [M−H]− | 180.04226 | 180.04261 | 1.95581 | b |
| 2 | 4-caffeoylquinic acid (cryptochlorogenic acid) | 1.62 | C16H18O9 | [M+H]+ | 354.09508 | 354.09464 | 1.24416 | b |
| 3 | Catechin | 2.15 | C15H14O6 | [M−H] − | 290.07904 | 290.07908 | 0.15182 | b |
| 4 | Chlorogenic acid (5-caffeoylquinic acid) | 1.62 | C16H18O9 | [M+H]+ | 354.09508 | 354.09464 | 1.24416 | b |
| 5 | p-Coumaric acid | 2.67 | C9H8O3 | [M−H]− | 164.04734 | 164.04783 | 2.96801 | a, b |
| 6 | Cyanidin 3,5-O-diglucoside | 1.38 | C27H31O16 | [M+]+ | 611.16121 | 611.1611 | 0.179 | b |
| 7 | Cyanidin 3-O-galactoside | 6.77 | C21H21O11 | [M+]+ | 449.10839 | 449.10776 | 1.39494 | a, b |
| 8 | Cyanidin 3-O-glucoside | 6.77 | C21H21O11 | [M+H]+ | 449.10839 | 449.10932 | 2.09352 | b |
| 9 | Cyanidin 3-O-rutinoside | 6.05 | C27H31O15 | [M+]+ | 595.1663 | 595.16627 | 0.03743 | a, b |
| 10 | Cyanidin 3-O-sambubioside | 2.5 | C26H29O15 | [M+]+ | 581.15065 | 581.14954 | 1.90176 | a, b |
| 11 | Cyanidin 3-O-sophoroside | 1.38 | C27H31O16 | [M+]+ | 611.16121 | 611.1611 | 0.179 | b |
| 12 | Delphinidin 3-O-rutinoside (tulipanin) | 1.38 | C27H31O16 | [M+H]+ | 611.16121 | 611.16047 | 1.19853 | b |
| 13 | 3-4, Dihydroxybenzoic acid | 1.97 | C7H6O4 | [M−H] − | 154.02661 | 154.02684 | 1.48241 | b |
| 14 | (−)-Epicatechin | 3.1 | C15H14O6 | [M−H]− | 290.07904 | 290.07943 | 1.34736 | a, b |
| 15 | Ferulic acid | 2.76 | C10H10O4 | [M+H]+ | 194.05791 | 194.05708 | 4.29343 | b |
| 16 | Gallic acid | 0.73 | C7H6O5 | [M+NH4]+ | 170.02152 | 170.02116 | 2.10872 | b |
| 17 | Hyperoside (quercetin 3-galactoside) | 2.39 | C21H20O12 | [M−H]− | 464.09548 | 464.09573 | 0.54026 | b |
| 18 | Isorhamnetin | 6.46 | C16H12O7 | [M+H]+ | 316.0583 | 316.05803 | 0.86578 | b |
| 19 | Isorhamnetin 3-O-rutinoside | 6.46 | C28H32O16 | [M−H]− | 624.16903 | 624.16919 | 0.24107 | b |
| 20 | Kaempferol | 10.13 | C15H10O6 | [M−H]− | 286.04774 | 286.04807 | 1.15633 | a, b |
| 21 | Kaempferol 3-glucoside (astragalin) | 2.41 | C21H20O11 | [M−H]− | 448.10056 | 448.10123 | 1.50044 | b |
| 22 | Kaempferol 3-O-rutinoside | 5.63 | C27H30O15 | [M+H]+ | 594.15847 | 594.158361 | 0.183874 | b |
| 23 | Luteolin | 10.13 | C15H10O6 | [M−H]− | 286.04774 | 286.04807 | 1.15633 | a, b |
| 24 | Myricetin (myricitin) | 8.33 | C15H10O8 | [M−H]− | 318.03757 | 318.0382 | 1.98036 | b |
| 25 | Naringenin | 12.4 | C15H12O5 | [M−H]− | 272.06847 | 272.0691 | 2.31567 | b |
| 26 | Neochlorogenic acid (3-caffeoylquinic acid) | 4.14 | C16H18O9 | [M+H]+ | 354.09508 | 354.09489 | 0.54519 | b |
| 27 | Pelargonidin 3-O-glucoside | 2.91 | C21H21O10 | [M+]+ | 433.11347 | 433.11319 | 0.65078 | a, b |
| 28 | Peonidin 3-O-glucoside | 12.37 | C22H23ClO11 | [M+H]+ | 498.09289 | 498.09371 | 1.648688 | b |
| 29 | Quercetin | 8.35 | C15H10O7 | [M−H]− | 302.04265 | 302.04294 | 0.93535 | b |
| 30 | Quercetin-3-β-D-glucoside(isoquercetin) | 7.21 | C21H20O12 | [M−H]− | 464.09548 | 464.09591 | 0.94448 | b |
| 31 | Rutin | 4.89 | C27H30O17 | [M−H]− | 610.15338 | 610.15342 | 0.05524 | a, b |
| 32 | Isorhamnetin-3-glucoside | 6.68 | C22H22O12 | [M−H]− | 478.11113 | 478.11136 | 0.48271 | b |
Procedures employed for the identification or putative identification32:
a.
comparison with literature MS/MS tandem mass spectral data;
b,
comparison with MS spectral data or accurate mass.