Table A1.
Multiple reaction monitoring (MRM) transitions of the data acquisition method for coffee metabolites caffeine, theobromine, theophylline and paraxanthine, the internal standards 13C3-caffeine and theobromine-d6, and the non-caffeine metabolites trigonelline, p-coumaric acid, caffeic acid and the internal standard 13C3-catechin.
| Analyte | Q1 | Q3 | CE | CXP | DP |
|---|---|---|---|---|---|
| Caffeine | 195.2 | 138.0 | 27 | 8 | 71 |
| Paraxanthine | 181.1 | 124.1 | 27 | 10 | 90 |
| Theobromine | 181.1 | 138.1 | 25 | 10 | 66 |
| Theophylline | 181.1 | 124.1 | 27 | 10 | 90 |
| 13C3-Caffeine | 198.2 | 140.2 | 27 | 10 | 61 |
| Theobromine-d6 | 187.3 | 144.2 | 25 | 10 | 91 |
| Trigonelline | 138.1 | 94.3 | 29 | 6 | 86 |
| p-Coumaric acid | 165.2 | 147.3 | 15 | 12 | 61 |
| trans-Caffeic acid | 181.2 | 135.2 | 27 | 8 | 56 |
| 13C3-Catechin | 294.3 | 139.8 | 21 | 24 | 51 |
Abbreviations: Precursor ion m/z selected in the first quadrupole (Q1); fragment ion m/z selected in the third quadrupole (Q3); collision energy (CE); collision cell exit potential (CXP); and declustering potential (DP).