Metabolite/decomposition products formed in HLM incubation
From Nassar et al. (2010a).
| Component (Molecular Formula) | MW (amu) | RT (min) | N-rulea | RDBEb | H-Dc | ||||
|---|---|---|---|---|---|---|---|---|---|
| 12C | 13C2 | Expected | Observed | Expected | Observed | Expected | Observed | ||
| C-1 (C3H8O3S) | 124.2 | 126.2 | 5.5 | Even or no | No | 0 | 0 | 1 | 1 |
| C-3 (C4H10N2O4S2) | 214.3 | 216.3 | 9.3 | Even or no | Even | 1 | 1 | 1 | 1 |
| C-4ad (C2H5ClO | 80.5 | ND | 11.5 | Even or no | ND | 0 | ND | 1 | ND |
| C-4 (C4H10N2O4S2) | 214.3 | 216.3 | 11.5 | Even or no | Even | 1 | 1 | 1 | 1 |
| C-5 (C4H10N2O4S2) | 214.3 | 216.3 | 19.5 | Even or no | Even | 1 | 1 | 0 | 0 |
| C-7 (C6H14ClN3O6S2) | 323.8 | 325.8 | 36.0 | Odd | Odd | 1 | 1 | 2 | 2 |
| C-8 (VNP4090CE, 90CE) | 250.7 | 252.7 | 38.1 | Even or no | Even | 0 | 0 | 1 | 1 |
| C4H11ClN2O4S2 | |||||||||
| Parent drug (laromustine) | 307.8 | 309.8 | 43.0 | Odd | Odd | 1 | 1 | 1 | 1 |
| C6H14ClN3O5S2 | |||||||||
amu, atomic mass units; 13C2, stable isotope (13C-labeled laromustine); MW, molecular weight; ND, no data available from LC-MS.
↵a If a compound has an odd mass it definitely has a N atom in its structure, and contains an odd number of N atoms (1, 3, 5, etc.). If a compound has an even mass, it has either no N or an even number of N atoms in its structure (0, 2, 4, etc.).
↵b Ring double bond equivalents.
↵c Number of labile protons on the molecule
↵d [14C]2-Chloroethanol peak (C-4a) overlaps with the component C-4; 2-chloroethanol peak was detected by gas chromatography mass spectrometry.