Table 3.
Molecular Formulae, Ring Double Bond Equivalents (RDBE), Retention Times (RT), As Well As Observed m/z and Mass Error (Δm in ppm) for Relevant Compounds in This Studya
| compound | neutral formula | RDBE | instrument method | RT (min) | ion | observed m/z (Δm in ppm) |
|---|---|---|---|---|---|---|
| C-CTX-1/-2 | C62H92O19 | 17 | 2 | 13.24 | [M−H2O+H]+ | 1123.6177 (−2.1) |
| C-CTX-3/-4 | C62H94O19 | 16 | ||||
| C-CTX-1/2-GlcA (1) | C68H100O25 | 19 | 2 | 8.57 | [M−H]− | 1315.6510 (+2.2) |
| C-CTX-1/2-GlcA (2) | C68H100O25 | 19 | 2 | 9.13 | [M−H]− | 1315.6509 (+2.1) |
| C-CTX-3/4-GlcA (1) | C68H102O25 | 18 | 3 | 8.99 | [M−H]− | 1317.6697 (+4.5) |
| C-CTX-3/4-GlcA (2) | C68H102O25 | 18 | 3 | 9.22 | [M−H]− | 1317.6693 (+4.2) |
| C-CTX-3/4-GlcA (3) | C68H102O25 | 18 | 3 | 9.36 | [M−H]− | 1317.6692 (+4.1) |
| C-CTX-3/4-GlcA (4) | C68H102O25 | 18 | 3 | 9.62 | [M−H]− | (+4.1) |
a
Data for C-CTX-1/-2 and its GlcA metabolites were obtained from a sample collected after 60 min incubation of L. campechanus (RSN1) liver microsomes with C-CTX-1/-2 stock solution and analyzed using LC-HRMS Instrument Method 2. Data for the four C-CTX-3/-4-GlcA products were produced by reduction of RSN1-generated C-CTX-1/-2-GlcA with sodium borohydride and analyzed using Instrument Method 3. The neutral formula and RDBE for C-CTX-3/-4 is shown for comparison, but LC-HRMS information is omitted since these were not investigated during this study.