Table 3.
dMRM method details for target analytes
| Compound | Ionization | RT (min) | Quantifier (transition) | CE (eV) | Qualifier (transitions) | CE (eV) |
|---|---|---|---|---|---|---|
| 2,3-13C2 pyruvate | [M-H]- | 1.48 | 89.1 → 45.2 | 4 | ||
| pyruvate | [M-H]- | 1.48 | 87.0 → 43.2 | 4 | ||
| 1,2-13C2 lactate | [M-H]- | 2.15 | 91.1 → 45.2 | 8 | 91.1 → 44.2 91.1 → 43.1 |
8 32 |
| lactate | [M-H]- | 2.15 | 89.0 → 43.2 | 8 | 89.0 → 41.1 | 32 |
| 2-13C glycine | [M+H]+ | 4.64 | 77.1 → 30.4 | 12 | ||
| glycine | [M+H]+ | 4.64 | 76.0 → 30.3 | 12 | ||
| 2,3-13C2 serineb | [M+H]+ | 4.77 | 108.1 → 62.0 | 12 | 108.1→ 44.2 108.1 → 31.3 |
28 28 |
| 2,3-13C2 serinea,b | [M-H]- | 4.77 | 106.1 → 75.0 | 8 | ||
| serine | [M+H]+ | 4.77 | 106.1 → 60.2 | 12 | 106.1 → 42.2 106.1 → 30.3 |
28 28 |
| serinea | [M-H]- | 4.77 | 104.0 → 74.0 | 8 | ||
| 1,2-13C2 glutamine | [M+H]+ | 4.79 | 149.1 → 85.0 | 16 | 149.1 → 131.8 149.1 → 57.1 |
8 36 |
| 1,2-13C2 glutaminea | [M-H]- | 4.79 | 147.1 → 128.9 | 8 | 147.1 → 42.1 | 36 |
| glutamine | [M+H]+ | 4.79 | 147.1 → 84.0 | 16 | 147.1 → 130.0 147.1 → 56.0 |
8 36 |
| glutaminea | [M-H]- | 4.79 | 145.0 → 126.9 | 8 | 145.0 → 42.1 | 36 |
| 1,2-13C2 glutamic acid | [M+H]+ | 6.51 | 150.1 → 85.1 | 16 | 150.1 → 102.9 150.1 → 57.1 150.1 → 42.1 |
8 32 28 |
| 1,2-13C2 glutamic acida | [M-H]- | 6.51 | 148.1 → 130.0 | 8 | 148.1 → 104.0 | 12 |
| glutamic acid | [M+H]+ | 6.51 | 148.0 → 84.0 | 16 | 148.0 → 101.9 148.0 → 56.1 |
8 32 |
| glutamic acida | [M-H]- | 6.51 | 146.0 → 102.0 | 12 | 146.0 → 128.1 | 8 |
| 1-13C AMP | [M+H]+ | 6.83 | 349.1 → 135.9 | 16 | 349.1 → 118.9 349.1 → 98.0 |
64 32 |
| 1-13C AMPa | [M-H]- | 6.83 | 347.1 → 79.0 | 28 | 347.1 → 133.9 347.1 → 97.0 |
36 24 |
| AMP | [M+H]+ | 6.83 | 348.0 → 135.9 | 16 | 348.0 → 118.9 348.0 → 96.8 |
64 32 |
| AMPa | [M-H]- | 6.83 | 346.0 → 79.0 | 28 | 346.0 → 133.9 346.0 → 97.0 |
36 24 |
| 1-13C acetyl CoA | [M+H]+ | 7.57 | 811.2 → 304.1 | 20 | 811.2 → 428.1 811.2 → 158.8 811.2 → 135.8 |
20 64 48 |
| acetyl CoA | [M+H]+ | 7.57 | 810.1 → 303.1 | 20 | 810.1 → 428.1 810.1 → 158.8 810.1 → 135.8 |
20 64 48 |
| 1-13C ribose-5-phosphateb | [M-H]- | 7.53 | 230.1 → 96.9 | 16 | 230.1 → 138.9 230.1 → 79.0 |
12 40 |
| ribose 5-phosphate | [M-H]- | 7.53 | 229.0 → 96.9 | 16 | 229.0 → 138.9 229.0 → 79.0 |
12 40 |
| ribose 5-phosphatea | [M+H]+ | 7.53 | 231.0 → 97.0 | 12 | ||
| 2,3-13C2 glyceraldehyde 3-phosphateb | [M+H]+ | 7.67 | 173.0 → 99.0 | 20 | ||
| 2,3-13C2 glyceraldehyde 3-phosphatea,b | [M-H]- | 7.67 | 171.0 → 79.1 | 20 | ||
| glyceraldehyde 3-phosphate | [M+H]+ | 7.67 | 171.0 → 99.0 | 20 | ||
| glyceraldehyde 3-phosphatea | [M-H]- | 7.67 | 169.0 → 79.1 | 20 | ||
| 1,2-13C2 fructose 6-phosphate | [M-H]- | 7.78 | 261.1 → 97.0 | 20 | 261.1 → 169.0 261.1 → 139.0 261.1 → 78.9 |
8 12 52 |
| fructose 6-phosphate | [M-H]- | 7.78 | 259.0 → 97 | 20 | 259.0 → 169.0 259.0 → 139.0 259.0 → 78.9 |
8 12 52 |
| 1,2-13C2 phosphoglyceric acid | [M+H]+ | 8.50 | 189.0 → 98.9 | 16 | 189.0 → 80.9 189.0 → 64.9 |
44 76 |
| 1,2-13C2 phosphoglyceric acida | [M-H]- | 8.50 | 187.0 → 78.9 | 40 | 187.0 → 96.8 | 12 |
| phosphoglyceric acid | [M+H]+ | 8.50 | 187.0 → 98.9 | 16 | 187.0 → 80.9 187.0 → 62.9 |
44 76 |
| phosphoglyceric acida | [M-H]- | 8.50 | 185.0 → 78.9 | 40 | 185.0 → 96.8 | 12 |
| 1-13C ATP | [M+H]+ | 8.38 | 509.1 → 136.0 | 24 | 509.1 → 411.0 | 16 |
| 1-13C ATPa | [M-H]- | 8.38 | 507.1 → 158.6 | 32 | 507.1 → 409.0 507.1 → 134.0 |
20 40 |
| ATP | [M+H]+ | 8.38 | 508.0 → 136.0 | 24 | 508.0 → 410.0 | 16 |
| ATPa | [M-H]- | 8.38 | 506.0 → 158.6 | 32 | 506.0 → 407.9 506.0 → 134.0 |
20 40 |
| 1,2-13C2 citric acid | [M-H]- | 8.54 | 193.1 → 87.0 | 12 | 193.1 → 113.0 193.1 → 87.0 193.1 → 85.0 193.1 → 67.0 |
12 16 12 24 |
| citric acid | [M-H]- | 8.54 | 191.0 → 111.0 | 12 | 191.0 → 87.0 191.0 →85.0 191.0 → 67.0 |
16 12 24 |
a
Transition/transitions used only for confirmation, not for quantitation.
b
Transition/transitions were not experimentally confirmed due to a lack of appropriate reference material but hypothesized from the fragmentation pattern of the relative unlabeled compound.