Table 2.
Stable isotope patterns located and annotated in FT-ICR mass spectra collected from 13C-labeled cultures of Alexandrium tamarense.
| m/z | Colour (in Figure 5) | Empirical Formula (peak) | Ion Form | Theoretical Mass (Da) | Mass Error (ppm) | KEGG Compound | r-value | p-value |
|---|---|---|---|---|---|---|---|---|
| 185.11855 | blue | C10H18O3 | [M − H]− | 185.11832 | 1.25 | [(3R)-6-Hydroxy-3-isopropenyl-heptanoate, (3S)-6-Hydroxy-3-isopropenyl-heptanoate, (5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate, (5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate, 10-Oxodecanoate, 2-Oxodecanoic acid, Epomediol] | 0.95 | 0.0115 |
| green | C8H14O | [M + Acetate]− | 185.11832 | 1.25 | [Sulcatone] | −0.09 | 0.9149 | |
| 197.15491 | blue | C12H22O2 | [M − H]− | 197.15470 | 1.05 | [(−)-Menthyl acetate, Citronellyl acetate, Decanoyl acetaldehyde, Neomenthyl acetate] | 1.00 | 0.0000 |
| green | C10H18 | [M + Acetate]− | 197.15470 | 1.05 | 0.58 | 0.1735 | ||
| 409.29594 | red | C22H38O3 | [M + Acetate]− | 409.29595 | −0.02 | 0.99 | 0.0000 | |
| blue | C21H45N2O2P | [M + Acetate]− | 409.29653 | −1.45 | 0.91 | 0.0000 | ||
| orange | C24H42O5 | [M − H]− | 409.29595 | −0.02 | 0.91 | 0.0000 | ||
| green | C19H39N8P | [M − H]− | 409.29625 | −0.77 | 0.55 | 0.0506 |