Table 4.
Metabolite specific MRM settings
| Metabolite | Parent ion mass | Fragment ion mass | CE (eV) |
|---|---|---|---|
| MS positive polarity MRM settings | |||
| Glutamine | 147 | 130 | 6 |
| Gln_13C_1 | 148 | 131 | 6 |
| Gln_13C_2 | 149 | 132 | 6 |
| Gln_13C_3 | 150 | 133 | 6 |
| Gln_13C_4 | 151 | 134 | 6 |
| Gln_13C_5 | 152 | 135 | 6 |
| Glutamate | 148 | 130 | 7 |
| Glu_13C_1 | 149 | 131 | 7 |
| Glu_13C_2 | 150 | 132 | 7 |
| Glu_13C_3 | 151 | 133 | 7 |
| Glu_13C_4 | 152 | 134 | 7 |
| Glu_13C_5 | 153 | 135 | 7 |
| Aspartate | 134 | 74 | 15 |
| Asp_13C_1 | 135 | 74 | 15 |
| Asp_13C_2 | 136 | 74 | 15 |
| Asp_13C_3 | 137 | 75 | 15 |
| Asp_13C_4 | 138 | 76 | 15 |
| Alanine | 90 | 44 | 11 |
| Ala_13C_1 | 91 | 45 | 11 |
| Ala_13C_2 | 92 | 46 | 11 |
| Ala_13C_3 | 93 | 46 | 11 |
| AMP | 348 | 136 | 21 |
| AMP_13C_5 | 353.2 | 136 | 21 |
| Serine | 106 | 60 | 13 |
| Ser_13C_1 | 107 | 61 | 13 |
| Ser_13C_2 | 108 | 62 | 13 |
| Ser_13C_3 | 109 | 62 | 13 |
| GMP | 364 | 152 | 18 |
| GMP_13C_5 | 369.2 | 152 | 18 |
| MS positive polarity MRM settings for derivatized samples | |||
| Pyruvate | 299 | 181 | 15 |
| Pyruvate_13C_1 | 300 | 181 | 15 |
| Pyruvate_13C_2 | 301 | 181 | 15 |
| Pyruvate_13C_3 | 302 | 181 | 15 |
| Citrate | 508 | 91.2 | 25 |
| Citrate_13C_1 | 509 | 91.2 | 25 |
| Citrate_13C_2 | 510 | 91.2 | 25 |
| Citrate_13C_3 | 511 | 91.2 | 25 |
| Citrate_13C_4 | 512 | 91.2 | 25 |
| Citrate_13C_5 | 513 | 91.2 | 25 |
| Citrate_13C_6 | 514 | 91.2 | 25 |
| 2-KG | 462 | 91.2 | 25 |
| 2KG_13C_1 | 463 | 91.2 | 25 |
| 2KG_13C_2 | 464 | 91.2 | 25 |
| 2KG_13C_3 | 465 | 91.2 | 25 |
| 2KG_13C_4 | 466 | 91.2 | 25 |
| 2KG_13C_5 | 467 | 91.2 | 25 |
| Succinate | 329 | 206 | 15 |
| Succinate_13C_1 | 330 | 207 | 15 |
| Succinate_13C_2 | 331 | 208 | 15 |
| Succinate_13C_3 | 332 | 209 | 15 |
| Succinate_13C_4 | 333 | 210 | 15 |
| Malate | 345 | 91.2 | 33 |
| Malate_13C_1 | 346 | 91.2 | 33 |
| Malate_13C_2 | 347 | 91.2 | 33 |
| Malate_13C_3 | 348 | 91.2 | 33 |
| Malate_13C_4 | 349 | 91.2 | 33 |
| MS negative polarity MRM settings | |||
| G6P | 259.02 | 97 | −20 |
| G6P_13C_1 | 260.02 | 97 | −20 |
| G6P_13C_2 | 261.02 | 97 | −20 |
| G6P_13C_3 | 262.02 | 97 | −20 |
| G6P_13C_4 | 263.02 | 97 | −20 |
| G6P_13C_5 | 264.02 | 97 | −20 |
| G6P_13C_6 | 265.02 | 97 | −20 |
| F16BP | 339 | 97 | −20 |
| F16BP_13C_6 | 345 | 97 | −20 |
| G3P | 169 | 97 | −20 |
| G3P_13C_1 | 170 | 97 | −20 |
| G3P_13C_2 | 171 | 97 | −20 |
| G3P_13C_3 | 172 | 97 | −20 |
| 3PG | 185 | 97 | −20 |
| 3PG_13C_1 | 186 | 97 | −20 |
| 3PG_13C_2 | 187 | 97 | −20 |
| 3PG_13C_3 | 188 | 97 | −20 |
| PEP | 167 | 79 | −12 |
| PEP_13C_1 | 168 | 79 | −12 |
| PEP_13C_2 | 169 | 79 | −12 |
| PEP_13C_3 | 170 | 79 | −12 |
| 6PG | 275.02 | 97 | −20 |
| 6PG_13C_1 | 276.02 | 97 | −20 |
| 6PG_13C_2 | 277.02 | 97 | −20 |
| 6PG_13C_3 | 278.02 | 97 | −20 |
| 6PG_13C_4 | 279.02 | 97 | −20 |
| 6PG_13C_5 | 280.02 | 97 | −20 |
| 6PG_13C_6 | 281.02 | 97 | −20 |
| R5P | 229.01 | 97 | −20 |
| R5P_13C_1 | 230.01 | 97 | −20 |
| R5P_13C_2 | 231.01 | 97 | −20 |
| R5P_13C_3 | 232.01 | 97 | −20 |
| R5P_13C_4 | 233.01 | 97 | −20 |
| R5P_13C_5 | 234.01 | 97 | −20 |
| S7P | 289.03 | 97 | −20 |
| S7P_13C_1 | 290.03 | 97 | −20 |
| S7P_13C_2 | 291.03 | 97 | −20 |
| S7P_13C_3 | 292.03 | 97 | −20 |
| S7P_13C_4 | 293.03 | 97 | −20 |
| S7P_13C_5 | 294.03 | 97 | −20 |
| S7P_13C_6 | 295.03 | 97 | −20 |
| S7P_13C_7 | 296.03 | 97 | −20 |
| UDP-Glc | 565 | 323 | −25 |
| UDP-Glc_13C_1 | 566 | 323 | −25 |
| UDP-Glc_13C_2 | 567 | 323 | −25 |
| UDP-Glc_13C_3 | 568 | 323 | −25 |
| UDP-Glc_13C_4 | 569 | 323 | −25 |
| UDP-Glc_13C_5 | 570 | 323 | −25 |
| UDP-Glc_13C_6 | 571 | 323 | −25 |
Complete names of metabolites are now added in the table legends.
Parent and fragment ion masses and the collision energy for each of the metabolites are provided. AMP, adenosine monophosphate; GMP, guanosine monophosphate; 2-KG, 2-ketoglutarate; G6P, glucose-6-phosphate; F16BP, fructose-1,6-bisphosphate; G3P, glyceraldehyde-3-phosphate; 3PG, 3-phosphoglycerate; PEP, phosphoenolpyruvate; 6PG, 6-phosphogluconate; R5P, ribose-5-phosphate; S7P, sedoheptulose-7-phosphate; UDP-Glc, uridine diphosphate glucose.