Table 5.
MS method details per compound including retention time (RT), collision energy (N)CE in higher energy C trap dissociation (HCD) cell and parallel reaction monitoring (PRM) as precursor, quantitative target, confirming ion and fragment when applicable
| Compound | Formula | Polarity | Start time (min) | End time (min) | (N)CE (V) | Precursor (m/z) | Target (m/z) | Confirming (m/z) | Fragment (m/z) |
|---|---|---|---|---|---|---|---|---|---|
| Butyrylcarnitine | C11H21NO4 | ESI+ | 3.50 | 4.30 | 30 | 232.154 | 85.028 | 173.081 | 60.081 |
| Iso-butyrylcarnitine | C11H21NO4 | ESI+ | 3.50 | 4.30 | 30 | 232.154 | 85.028 | 173.081 | |
| Butyrylcarnitine d3 | C11H18D3NO4 | ESI+ | 3.50 | 4.30 | 30 | 235.173 | 85.030 | 173.130 | |
| Cytidine | C9H13N3O5 | ESI+ | 0.40 | 1.50 | 90 | 244.090 | 112.050 | 95.024 | 69.450 |
| Cytidine 15N3 | C9H1315N3O5 | ESI+ | 0.40 | 1.50 | 90 | 247.080 | 115.042 | 97.018 | 71.039 |
| ddhC | C9H11N3O4 | ESI+ | 0.60 | 1.50 | 30 | 226.082 | 112.050 | 190.061 | 147.055 |
| Kynurenic acid | C10H7NO3 | ESI+ | 4.70 | 5.50 | 80 | 190.050 | 162.055 | 116.049 | 89.038 |
| Kynurenic acid d5 | C10H2D5NO3 | ESI+ | 4.70 | 5.50 | 80 | 195.081 | 167.086 | 121.081 | 94.070 |
| Kynurenine | C10H12N2O3 | ESI+ | 1.50 | 3.50 | 30 | 209.092 | 94.065 | 192.065 | 146.060 |
| Kynurenine d6 | C10H6D6N2O3 | ESI+ | 1.50 | 3.50 | 30 | 215.130 | 98.090 | 198.103 | |
| Tryptophan | C11H12N2O2 | ESI+ | 4.10 | 4.70 | 30 | 205.097 | 188.070 | 146.060 | 118.065 |
| Tryptophan d5 | C11H7D5N2O2 | ESI+ | 4.10 | 4.70 | 30 | 210.129 | 192.095 | 150.085 | 122.090 |