Table 2.
Dereplication of discriminant putatively identified metabolites in DFC and DFS. The level of identification was L2—putatively identified metabolites through library matching [23].
| No. | Retention Time | [M+H]+ | Molecular Mass | Mass Error (mDa) | Molecular Formula | Putative Identification | |
|---|---|---|---|---|---|---|---|
| Observed | Calculated | ||||||
| 1. | 12.61 | 403.1392 | 402.1319 | 402.1315 | 0.4 | C21H22O8 | Hexamethylquercetagetin |
| 2. | 12.24 | 236.0371 | 235.0298 | 235.0303 | −0.5 | C11H9NO3S | Thioquinolactobactin |
| 3. | 7.27 | 169.0491 | 168.0418 | 168.0423 | −0.5 | C8H8O4 | 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one |
| 4. | 9.81 | 372.1440 | 371.1367 | 371.1369 | −0.2 | C20H21NO6 | N-Methyl-14-O-demethylepiporphyroxine |
| 5. | 22.16 | 566.4646 | - | - | - | - | Unknown |
| 6. | 7.00 | 183.0647 | 182.0574 | 182.0579 | −0.5 | C9H10O4 | Vermopyrone |
| 7. | 7.00 | 198.0751 | 197.0678 | 197.0688 | −1.0 | C9H11NO4 | 2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid |
| 8. | 20.71 | 538.4414 | - | - | - | - | Unknown |
| 9. | 7.00 | 200.0914 | 199.0842 | 199.0845 | -0.3 | C9H13NO4 | α-Amino-5-oxo-7-oxabicyclo[4.1.0]heptane-2-propanoic acid |
| 10. | 17.24 | 594.4886 | - | - | - | - | Unknown |
| 11. | 10.76 | 310.1064 | 309.0991 | 309.0961 | 3.0 | C13H15N3O6 | 12-Decarboxy-4′,5′-dihydromuscaaurin I |
| 12. | 7.00 | 165.0541 | 164.0468 | 164.0473 | −0.5 | C9H8O3 | 5-Acetyl-2-hydroxybenzaldehyde |
| 13. | 17.24 | 419.3124 | 418.3051 | 418.3083 | −3.2 | C26H42O4 | Aculeatin A |
| 14. | 23.46 | 535.4095 | 534.4022 | 534.4073 | −5.1 | C36H54O3 | Toxicol B |
| 15. | 12.25 | 395.1111 | 394.1038 | 394.1053 | −1.5 | C22H18O7 | 3-O-Demethyldehydroamorphigenin |