Table 2.
Optimized fragmentor voltages, collision energies (CE), and cell accelerator voltages for each ion transition of the analytes and internal standards. The ion transition used for quantification is marked with an *.
| Compound | Molecular Weight (MW) | Ion Transition | Polarity | Fragmentor Voltage (V) | Collision Energy (V) | Cell Accelerator Voltage (V) |
|---|---|---|---|---|---|---|
| AADA | 161.2 | 330.2–160.1 | Negative | 150 | 10 | 1 |
| ADMA and SDMA | 202.3 | 371.2–201.2 * | Negative | 150 | 5 | 5 |
| 371.2–156.1 | Negative | 150 | 20 | 1 | ||
| Ala | 89.1 | 258.1–88.1 | Negative | 100 | 15 | 3 |
| AzelA | 188.2 | 187.2–169 | Negative | 150 | 10 | 1 |
| 187.2–125.2 * | Negative | 150 | 15 | 1 | ||
| β-OHB | 104.1 | 103.2–59.2 | Negative | 100 | 5 | 1 |
| CA | 408.6 | 407.3–407.3 * | Negative | 250 | 0 | 1 |
| 407.3–343.3 | Negative | 250 | 35 | 3 | ||
| CDCA | 392.6 | 391.3–391.3 | Negative | 250 | 0 | 3 |
| Cit | 175.2 | 344.4–174.2 | Negative | 150 | 4 | 7 |
| Crea | 113.1 | 114.1–86.2 | Positive | 150 | 11 | 4 |
| 114.1–44.1 * | Positive | 150 | 15 | 4 | ||
| DCA | 392.6 | 391.2–345.3 * | Negative | 200 | 35 | 4 |
| 391.2–327.2 | Negative | 200 | 40 | 4 | ||
| GBB | 146.2 | 147.2–88.1 * | Positive | 100 | 16 | 1 |
| 147.2–60.2 | Positive | 100 | 13 | 1 | ||
| GCA | 465.6 | 464.3–402.1 | Negative | 250 | 40 | 4 |
| 464.3–74.1 * | Negative | 250 | 45 | 7 | ||
| GCDCA | 449.6 | 448.3–386.3 | Negative | 150 | 40 | 2 |
| GDCA | 449.6 | 448.3–402.1 | Negative | 250 | 40 | 2 |
| GCDCA and GDCA | 449.6 | 448.3–74.2 | Negative | 200 | 55 | 2 |
| Gln | 146.1 | 315.3–145.1 | Negative | 100 | 9 | 6 |
| Glu | 147.1 | 316.1–146.1 | Negative | 100 | 6 | 6 |
| Gly | 75.1 | 244.1–74.1 | Negative | 200 | 7 | 4 |
| GUDCA | 449.6 | 448.3–386 | Negative | 250 | 40 | 2 |
| 448.3–74.1 * | Negative | 250 | 45 | 2 | ||
| HCit | 189.2 | 358.3–188.1 | Negative | 200 | 10 | 1 |
| 358.3–145 * | Negative | 150 | 25 | 2 | ||
| IndS | 213.2 | 212–132 * | Negative | 100 | 15 | 2 |
| 212–80 | Negative | 100 | 20 | 2 | ||
| Kynu | 208.2 | 377–316.1 | Negative | 150 | 5 | 2 |
| 377–207 * | Negative | 150 | 5 | 5 | ||
| Leu and Ile | 131.2 | 300.2–130.2 | Negative | 100 | 10 | 1 |
| N-MNA | 136.2 | 137.1–108.1 | Positive | 100 | 15 | 2 |
| 137.1–80.2 * | Positive | 100 | 26 | 2 | ||
| Phe | 165.2 | 334.2–164 | Negative | 100 | 10 | 1 |
| Taurine | 125.2 | 294.1–124.1 * | Negative | 100 | 10 | 2 |
| 294.1–80.1 | Negative | 100 | 55 | 2 | ||
| TCA | 515.7 | 514.3–123.8 | Negative | 300 | 65 | 5 |
| 514.3–80.2 * | Negative | 300 | 95 | 1 | ||
| TDCA and TCDCA | 499.3 | 498.3–107.1 | Negative | 250 | 80 | 1 |
| 498.3–80.1 * | Negative | 300 | 90 | 1 | ||
| Trp | 204.2 | 373.2–203.1 | Negative | 150 | 7 | 2 |
| TUDCA | 499.7 | 498.3–107.1 | Negative | 300 | 65 | 5 |
| 498.3–80.1 * | Negative | 300 | 85 | 1 | ||
| Tyr | 181.2 | 350.2–180.1 | Negative | 100 | 7 | 5 |
| AADA-d3 | 164.2 | 333.2–145.2 | Negative | 100 | 20 | 2 |
| ADMA-d7 | 209.8 | 378–208.3 | Negative | 100 | 10 | 5 |
| Ala-d4 | 93.1 | 262.1–92.1 | Negative | 100 | 5 | 6 |
| α-OHB-d3 | 107.1 | 106.1–59.1 | Negative | 100 | 10 | 1 |
| AzelA-d14 | 202.3 | 201.2–137.2 | Negative | 150 | 10 | 2 |
| β-OHB-d4 | 108.1 | 107.1–59.1 | Negative | 100 | 5 | 1 |
| CA-d4 | 412.3 | 411.3–411.3 | Negative | 250 | 0 | 3 |
| CDCA-d4 and DCA-d4 | 396.6 | 395.2–395.2 | Negative | 300 | 0 | 4 |
| Cit-d4 | 179.2 | 348.1–135.1 | Negative | 100 | 25 | 2 |
| Crea-d5 | 118.2 | 119.2–49.3 | Positive | 100 | 20 | 1 |
| GBB-d9 | 154.7 | 155.2–87.3 | Positive | 100 | 15 | 6 |
| GCA-d4 | 469.6 | 468.3–74.1 | Negative | 250 | 45 | 1 |
| GCDCA-d4 and GUDCA-d4 | 453.6 | 452.3–74.1 | Negative | 250 | 40 | 1 |
| GDCA-d6 | 455.7 | 454.3–408.2 | Negative | 250 | 55 | 4 |
| Gln-d5 | 151.2 | 320.1–150.1 | Negative | 100 | 5 | 1 |
| Glu-d5 | 152.1 | 321.1–151.1 | Negative | 100 | 5 | 1 |
| Gly-13C,d2 | 78.1 | 247–77.1 | Negative | 100 | 5 | 7 |
| HCit-2H4 | 193.2 | 362.2–192.2 | Negative | 100 | 5 | 6 |
| IndS-d4 | 217.3 | 216–136.1 | Negative | 100 | 15 | 2 |
| Kynu-13C6 | 214.2 | 383.1–195.8 | Negative | 100 | 10 | 6 |
| Leu-d10 and Ile-d10 | 141.2 | 310.1–140 | Negative | 125 | 10 | 2 |
| N-MNA-d4 | 140.2 | 141.2–84.2 | Positive | 100 | 20 | 7 |
| Phe-d5 | 170.2 | 339.1–169.1 | Negative | 150 | 5 | 1 |
| Taurine-d4 | 129.2 | 298.3–128.2 | Negative | 100 | 10 | 3 |
| TCA-d4 | 519.7 | 518.3–80 | Negative | 340 | 100 | 7 |
| TCDCA-d9 | 508.3 | 507.4–80.1 | Negative | 300 | 95 | 1 |
| Trp-d8 | 212.3 | 381.2–211.2 | Negative | 100 | 10 | 5 |
| TUDCA-d4 | 503.7 | 502.3–80.1 | Negative | 300 | 100 | 1 |
| Tyr-d7 | 188.2 | 357.1–187.2 | Negative | 100 | 10 | 1 |
| UDCA-d4 | 396.6 | 395.3–395.3 | Negative | 250 | 0 | 4 |