Table 4.
Identification proposal of the compounds detected by LC-HRMS/MS in ESI negative mode present in the ocean and Tagus (river estuary) extracts and present only in the Tagus with high intensity. «No» indicates compound number corresponding to Table 2.
| Rt (min) | Accurate [M − H]− m/z | Molecular Formula (Error, ppm) | Fragmentation (%) | Proposed Compound | No |
|---|---|---|---|---|---|
| 1.1 | 181.0722 | C6H14O6 (2.3) |
- | Mannitol * | 1 |
| 1.2 | 191.0201 | C6H8O7 (2.0) |
- | Citric acid * | 2 |
| 1.5 | 256.0941 | C10H16N3O5 (5.4) |
212.10(6); 194.09(93); 166.06(7); 141.06(9); 82.03(32) | Cytidine derivative | 3 |
| 1.5 | 403.0555 | C12H20O13 (−3.7) |
384.98(2); 370.13(4); 231.45(1) 219.96(21); 149.96(100); 96.96(2); 79.95(46) | Galactose-sulfate derivative | 4 |
| 1.6 | 551.1836 | C19H36O18 (−5.3) |
506.12(10); 341.10(15); 325.11(6); 179.05(100); 161.04(17) | Glycidyl compound | 6 |
| 1.9 | 276.0187 | C9H12NO7S (−3.0) |
230.01(9); 196.06(100); 179.05(45);135.04(92) | Tyrosine sulfate | 7 |
| 1.9 | 497.0727 | C24H18O12 (−2.6) |
479.05(10); 383.17(26); 331.04(27);287.05(6); 165.01(100); 137.02(26) | Phloroglucinol derivative | 9 |
| 2.0 | 327.1299 | C12H24O10 (−1.3) |
238.08(26); 101.07(8); 88.04(100) | Glycosidic derivative | 11 |
| 2.1 | 237.0078 | C10H6O7 (−4.4) |
153.05(12); 136.73(1); 123.04(13); 96.96(93)M 79.95(100) | 3. ,5,7-Trihydroxy-4-oxochromene-2-carboxylic acid | 12 |
| 2.2 | 125.0247 | C6H6O3 (−2.6) |
- | Phloroglucinol * | 13 |
| 2.4 | 246.9916 | C8H8O7S (−0.4) |
164.93(2); 121.02(23); 108.02(100); 80.96(76) | Vanillic acid sulfate | 14 |
| 3.2 | 277.0930 | C11H18O8 (0.7) |
141.05(5); 97.06(100); 91.03(10) | Phloroglucinol glycosidic derivative | 16 |
| 3.2 | 351.1334 | C15H20N4O6 (6) |
238.12(5); 181.04(3); 164.07(100) | Tetrapeptide Gly Tyr |
17 |
| 3.2 | 555.1930 | C22H36O19 (0.1) |
277.09(100); 185.04(97); 141.05(23) | Phloroglucinol glycosidic derivative | 19 |
| 5.0 | 175.0611 | C7H12O5 (0.0) |
115.04(45); 85.06(100); 59.01(13) | Butanedioic derivate | 28 |
| 5.7 | 247.0823 | C10H16O7 (0.1) |
145.05(40); 127.04(5); 101.06(100);83.05(97) | Glycosidic derivative | 39 |
| 6.7 | 165.0557 | C9H10O3 (0.1) |
147.04(18); 119.05(60); 91.05(5); 73.99(100) | Chroman-2,5-diol | 40 |
| 7.8 | 361.1503 | C16H26O9 (−3.3) |
233.10(13); 145.05(16); 127.04(11); 88.05(100) | Gibboside isomer | 42 |
* dentification confirmed with standard analysis.