Table 1. Summary of CASMI 2013 submissions (Newsome/Nikolic).
| No. | Category 1 | Score | N (cat 1)a | Category 2 | Score | N (cat 2)a |
|---|---|---|---|---|---|---|
| 1 | C18H19N1O4 | 1.00 | 1 | N-trans-Feruloyltyramine | 0.90 | 2 |
| 2 | C14H20N2O3 | 1.00 | 1 | N-trans-Feruloylputrescine | 0.90 | 2 |
| 3 | C13H24N4O4 | 0.90 | 1 | N2-Acetyl-glutaminylisoleucinamideb | 0.60 | 1 |
| 4 | C15H14O1 | 0.95 | 1 | Dihydrochalcone | 0.75 | 1 |
| 5 | C12H18O4S2 | 0.95 | 1 | Isoprothiolane | 0.90 | 3 |
| 6 | C49H93O14P1 | 1.00 | 1 | Phosphatidylglucoside (PtdGlc) | 1.00 | 1 |
| 7 | C75H62O30c | 1.00 | 1 | (Epi)catechin pentamer: B type | 0.90 | 7 |
| 8 | C45H38O20c | 1.00 | 1 | (E)GC-(E)GC-(E)C | 0.90 | 3 |
| 9 | C9H11Cl3N1O3P1S1 | 0.95 | 1 | Chlorpyrifos | 0.95 | 6 |
| 10 | C42H71N11O12 | 0.90 | 1 | Peptide VHLTPVEK | 0.90 | 2 |
| 11 | C20H18O5 | 1.00 | 1 | Desmethoxycurcumin | 0.95 | 3 |
| 12 | C15H10O5 | 1.00 | 1 | Baicalein | 0.91 | 3 |
| 13 | C17H30N2O5c | 1.00 | 1 | Aloxistatin | — | 0 |
| 14 | C21H24N2O3c | 1.00 | 1 | Almalicine | 0.90 | 1 |
| 15 | C10H5F17O1 | 0.90 | 1 | 8-2 Fluorotelomer alcohol (FTOH) | 0.90 | 3 |
| 16 | C18H20N3O4F1 | 0.90 | 1 | Ofloxacine | 0.85 | 1 |
a. Number of candidates submitted. b. The correct solution was leucinamide rather than isoleucinamide. The submitted was designated by the organizing team as a “highly commended” structure. c. The formula of the [M+H]+ ion was provided in the challenge.