Table 3.
Summary of the optimized LC-MSMS Parameters for chemical population biomarkers.
| No. | compound | RT | ES | MS1 | MS2 | Cone Voltage | Collision Energy |
|---|---|---|---|---|---|---|---|
| 1 | Caffeine | 6.273 | ES+ | 195.05 | 138.12 | 45 | 22 |
| 2 | Caffeine-13C3 | 6.167 | ES+ | 198.04 | 140.07 | 45 | 22 |
| 3 | Paraxanthine | 5.715 | ES+ | 181.06 | 124.11 | 45 | 22 |
| 4 | 1,7-Dimethylxanthine-(dimethyl-D6) | 5.72 | ES+ | 187 | 127.1 | 30 | Tune |
| 5 | 5-hydroxyindoleacetic acid | 6.135 | ES+ | 192 | 146 | 30 | 14 |
| 6 | 5-hydroxyindoleacetic acid-13C6 | 6.145 | ES+ | 198 | 152 | 30 | 14 |
| 7 | Creatinine | 2.189 | ES+ | 114.05 | 44.06 | 30 | 14 |
| 8 | Creatinine-D3 | 2.189 | ES+ | 117 | 47 | 30 | 14 |