Table 1.
Urine metabolites originating from seaweed and/or biotransformation of seaweed components in both positive and negative modes. The retention time (RT) and the m/z reported here have been measured with a UHPLC system coupled to a Vion IMS QTOF mass spectrometer (Waters).
| No. | Polarity | Experimental m/z | Theoretical Monoisotopic Mass | RT | MS/MS | Molecular Formula | Annotation | Suggested Metabolite a |
|---|---|---|---|---|---|---|---|---|
| M1 | POS | 137.0596 | 136.0524 | 4.73 | 109.0645 81.06939 55.01729 |
C8H8O2 | unknown fragment | hydroxyl-dihydrocoumarin-like III |
| M2 | POS | 197.1185 | 196.1099 | 5.31 | 179.1069 161.0959 135.1170 133.1009 107.0854 105.0699 93.0697 91.0544 |
C11H16O3 | [M-glucuronic acid + H2O + H]+ | isololiolid glucuronide II |
| NEG | 371.1347 | 372.1419 | 5.31 | 177.089, 113.023, 85.028, 75.0076 |
C17H24O9 | [M–H]- | ||
| M3 | POS | 197.1176 | 196.1099 | 5.37 | 179.1069 161.0959 135.1170 133.1009 107.0854 105.0699 93.0697 91.0544 |
C11H16O3 | [M-glucuronic acid + H2O + H]+ | Loliolid glucuronide I |
| 373.1497 | 372.1419 | 5.37 | 197.1176179.1069 161.0959 135.1165 133.1010 107.0852 105.0697 93.0695 91.05389 84.04425 |
C17H24O9 | [M + H]+ | |||
| NEG | 371.1346 | 372.1419 | 5.37 | 195.9997 177.0911 113.0232 85.02834 75.00761 |
C17H24O9 | [M–H]- | ||
| M4 | NEG | 467.2272 | 468.2359 | 6.14 | 193.0345 113.0236 85.0287 75.0080 |
C24H36O9 | [M–H]- | Glycoside IV |
a Identification level based on established MSI criteria [60].