Table 1. MS Conditions and Chromatographic Retention Time for Each Metabolite and Labeled Internal Standard (Ordered by Retention Time).
| metabolite name | SIL internal standard | parent m/z | quantifier m/z (Q ion) | qualifier m/z (q ion) | retention time (min) | Q ion dwell time (s) | MS polarity | Q ion cone voltage (V) | Q ion collision energy (V) |
|---|---|---|---|---|---|---|---|---|---|
| citrulline-D4 | 180.1 | 74.1 | 117.1 | 0.55 | 0.003 | + | 5 | 20 | |
| citrulline | citrulline-D4 | 176.1 | 113.1 | 70.1 | 0.55 | 0.003 | + | 5 | 9 |
| βNM | neopterin-13C5 | 335.1 | 123.1 | 97.1 | 0.67 | 0.010 | + | 5 | 15 |
| nicotinamide riboside-D3 | 258.1 | 126.1 | 109.1 | 0.73 | 0.004 | + | 5 | 20 | |
| nicotinamide riboside | nicotinamide riboside-D3 | 255.1 | 106.1 | 123.1 | 0.74 | 0.010 | + | 5 | 28 |
| picolinic acid-D3 | 127.1 | 81.1 | 53.1 | 0.86 | 0.005 | + | 36 | 16 | |
| picolinic acid | picolinic acid-D3 | 124.1 | 78.1 | 51.1 | 0.88 | 0.020 | + | 34 | 14 |
| neopterin-13C5 | 259.1 | 210.1 | 197.1 | 0.89 | 0.020 | + | 5 | 18 | |
| neopterin | neopterin-13C5 | 254.1 | 206.1 | 190.1 | 0.89 | 0.020 | + | 5 | 18 |
| nicotinic acid-D4 | 128.1 | 81.1 | 56.1 | 0.94 | 0.005 | + | 36 | 10 | |
| nicotinic acid | nicotinic acid-D4 | 124.1 | 78.1 | 53.1 | 0.95 | 0.020 | + | 34 | 14 |
| quinolinic acid-D3 | 171.1 | 81.1 | 109.1 | 0.99 | 0.006 | + | 5 | 20 | |
| quinolinic acid | quinolinic acid-D3 | 168.1 | 78.1 | 106.1 | 1.01 | 0.006 | + | 5 | 20 |
| dopamine-D4 | 158.1 | 95.1 | 123.1 | 1.10 | 0.010 | + | 26 | 22 | |
| dopamine | dopamine-D4 | 154.1 | 91.1 | 119.1 | 1.11 | 0.010 | + | 16 | 20 |
| NAD+ | N/A(monitored compound only) | 664.1 | 136.1 | 428.1 | 1.16 | 0.004 | + | 44 | 42 |
| 3-HK-13C2-15N | 228.1 | 110.1 | NA | 1.31 | 0.015 | + | 10 | 16 | |
| 3-HK | 3-HK-13C2-15N | 225.1 | 162.1 | 110.1 | 1.31 | 0.020 | + | 10 | 18 |
| serotonin | dopamine-D4 | 160.1 | 132.1 | 105.1 | 1.94 | 0.025 | + | 30 | 18 |
| kynurenine-D4 | 213.1 | 98.1 | 150.1 | 2.11 | 0.026 | + | 18 | 12 | |
| kynurenine | kynurenine-D4 | 209.1 | 94.1 | 146.1 | 2.15 | 0.026 | + | 30 | 12 |
| 3-HAA-D3 | 157.1 | 83.1 | 111.1 | 2.72 | 0.050 | + | 5 | 22 | |
| 3-HAA | 3-HAA-D3 | 154.0 | 80.0 | 108.0 | 2.76 | 0.080 | + | 5 | 22 |
| tryptophan-D5 | 208.3 | 120.3 | 164.3 | 3.23 | 0.015 | - | 30 | 15 | |
| tryptophan | tryptophan-D5 | 203.1 | 116.1 | 142.1 | 3.26 | 0.020 | - | 30 | 18 |
| xanthurenic acid-D4 | 210.1 | 164.1 | 136.1 | 3.39 | 0.017 | + | 8 | 26 | |
| xanthurenic acid | xanthurenic acid-D4 | 206.1 | 132.1 | 136.1 | 3.41 | 0.017 | + | 30 | 26 |
| kynurenic acid-D5 | 195.1 | 149.1 | 94.1 | 3.78 | 0.017 | + | 8 | 18 | |
| kynurenic acid | kynurenic acid-D5 | 190.1 | 144.1 | 116.1 | 3.80 | 0.017 | + | 44 | 18 |
| 5-HIAA D5 | 197.1 | 150.1 | 122.1 | 3.87 | 0.017 | + | 6 | 14 | |
| 5-HIAA | 5-HIAA-D5 | 192.1 | 146.1 | 118.1 | 3.88 | 0.017 | + | 40 | 18 |
| I-3-AA-D4 | 180.1 | 133.1 | 106.1 | 4.16 | 0.017 | + | 6 | 18 | |
| I-3-AA | I-3-AA-D4 | 176.1 | 103.1 | 77.1 | 4.17 | 0.017 | + | 4 | 28 |