Table 2.
Table describing annotated clusters of non-drug metabolites, with ‘Compound class’ being the annotated core structure for each cluster, ‘Nodes in cluster’ being the number of nodes in each annotated cluster from the combined and separate fragmentation mode, respectively, and ‘MaxUniqueFileCount’ showing the occurrence of the most widely distributed nodes for each cluster
| Compound class | Nodes in cluster combined fragmentation mode — POS | Nodes in cluster separate fragmentation mode — POS | MaxUniqueFileCount No. unique urine files (# nodes) |
|---|---|---|---|
| Carnitine based | 52 | 52 | 26 (5), 25 (6) |
| Glutamine based | 18 | 18 | 26 (3), 25 (2) |
| Trigonelline based | 12 | 11 | 26 (1), 11(1) |
| Betaine based | − | 11 | 12 (4), 8 (1) [POS only] |
| Steriod skeleton | 2 + 2 | 12 | 11 (1), 8 (2) |
| Pyrriline-CO based | 16 | 9 | 15 (1), 9 (3) |
| Pipecolic acid based | 20 | 12 | 26 (4), 25 (2) |
| Lysine based | 9 | 7 | 24 (1), 19 (1) |
| N containing oxygen rich substructure | 10 | 10 | 2 (4), 1 (6) |
| Total | 137 | 142 | N/A |