Table A1.
Measured GC/MS metabolite fragments from Khairallah et al. (32)
| Metabolite | Fragment (m/z) | Formula | C-atoms | Derivative |
|---|---|---|---|---|
| Citrate | 459 | C20H39O6Si3 | 1-2-3-4-5-6 | TBDMS* |
| Citrate (OAC) | 332 | C13H26O5Si2N | 1-2-3-6 | TBDMS-methoxylamine |
| Pyruvate | 274 | C11O3H24Si2N | 1-2-3 | TBDMS-hydroxylamine |
| α-Ketoglutarate | 446 | C19O5H40Si3N | 1-2-3-4-5 | TBDMS-hydroxylamine |
| Succinate | 289 | C12O4H25Si2 | 1-2-3-4 | TBDMS |
| Fumarate | 287 | C12O4H23Si2 | 1-2-3-4 | TBDMS |
| Malate | 419 | C18O5H39Si3 | 1-2-3-4 | TBDMS |
Molecular formula and “active carbon” information was used for inputs into the flux modeling software, Metran.
*
TBDMS: tert-butyldimethylsilyl, a common silylation group for GC/MS analysis.