Table 2.
Hit list of the top ranked (depending on Spearman’s rank correlation coefficient rs) activity relevant peak clusters based on UPLC/ESI-MS data and ESI-FTICR-MS data both in the negative ion mode correlated with the QC inhibition activity.
| UPLC/ESI-MS | FTICR-ESI-MS | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Rank | rs | [M − H]− (m/z) |
RT min |
Possible Compound | Rank | rs | [M − H]− (m/z) |
Possible Compound | Elemental Composition | Calcd. [M − H]− (m/z) |
DBE |
| 1. | 0.75 | 815.49982 815.49827 * |
1 | C43H76O12S | 815.498472 * | 5.0 | |||||
| 4. | 0.83 | 815.7333 | 7.22 | 1 | |||||||
| 7. | 0.68 | 816.50348 | Isotope p. m/z 815.50 |
||||||||
| 8. | 0.80 | 817.6666 | 7.70 | 2 | |||||||
| 9. | 0.80 | 818.5999 | 7.70 | Isotope p. m/z 817.67 |
9. | 0.64 | 794.52123 | Isotope p. m/z 793.52 |
|||
| 10. | 0.64 | 795.52035 | Isotope p. m/z 793.52 |
||||||||
| 13. | 0.63 | 817.51617 817.51596 * |
2 | C43H78O12S | 817.514122* | 4.0 | |||||
| 14. | 0.63 | 819.53126 | Isotope p. m/z 817.52 |
||||||||
| 15. | 0.75 | 794.7333 | 8.86 | Isotope p. m/z 793.73 |
|||||||
| 19. | 0.56 | 793.51536 793.51441 * |
3 | C41H78O12S | 793.514122* | 2.0 | |||||
| 22. | 0.74 | 817.6333 | 7.22 | Isotope p. m/z 815.73 |
|||||||
* The elemental formulas were calculated based on the elemental composition of high-resolution FT-ICR-MS data out of m/z by repeated direct measurement of the extracts.