Table 1.
MOLGEN–MS/MS results for Category 1 (best molecular formula with LC–MS/MS data). Numbers in brackets denote the number of candidates with equal scores, ranks shown are best case absolute ranks. NA is not applicable (i.e., no results). Remaining abbreviations: see text.
| Challenge Number | Molecular Formula | PubChem CID | Formulas Entered | Rank with MS MV | Rank with MS/MS MV | Rank with combMV | Rank of Winner |
|---|---|---|---|---|---|---|---|
| 1 | C18H36N4O11 | 6032 | 54 | 12 | 1 (38) | 11 | 1 |
| 2 | C28H32O14 | 5280665 | 249 | 1 | 1 (239) | 1 | 1 |
| 3 | C14H27NO9S3 | 46173875 | 90 | 1 | 27 (25) | 14 | 1 |
| 4 | C19H17NO4 | 12304178 | 15 | 1 | 1 (10) | 1 | 1 |
| 5 | C19H23NO4 | 10233 | 10 | 1 | 1 (13) | 1 | 1 |
| 6 | C21H21NO6 | 197775 | 31 | 1 | 1 (19) | 1 | 2 |
| 10 | C14H9NO2 | 6710 | 3 | 1 | 1 | 1 | 1 |
| 11 | C17H12O | 104977 | 6 | 1 (6) | 1 (4) | 1 (4) | NA |
| 12 | C17H16N4O4 | 221491 | 18 | 1 (18) | 1 (4) | 1 (4) | NA |
| 13 | C19H17OP | 76293 | 10 | 1 | 1 (3) | 1 | 1 |
| 14 | C12H9N | 98617 | 2 | 1 | 1 | 1 | 1 |
| 15 | C12H13NO2 | 2145522 | 2 | 1 | 1 (2) | 1 | 1 |
| 16 | C18H21N3O5 | 18091616 | 20 | NA | 2 (3) | 2 (3) | NA |
| 17 | C13H13N3 | 68380 | 3 | 1 | 1 | 1 | 1 |