TABLE 2.
Metabolites information of BA in RLM, HLM, and RLS9.
| Metabolites | Description | RT (min) | Formula | Calculated | Measured | Fragment ions | Source |
|---|---|---|---|---|---|---|---|
| [M-H]- | mass | mass | |||||
| BA | Parent | 9.354 | C19H19O7 | 359.1136 | 359.1103 | 181.0506, 163.0398, 137.0601, 119.0494 | RLM, RLS9, HLM |
| M2-1 | hydroxylation | 6.832 | C19H19O8 | 375.1074 | 375.1109 | 181.0514, 163.0411, 137.0614, 119.0503, 93.0728 | RLM, RLS9, HLM |
| M2-2 | demethylation | 7.228 | C18H17O7 | 345.0974 | 345.0989 | 311.2200, 181.0515, 163.0394, 137.0602, 119.0512, 87.0097 | RLM, HLM |
| M2-3 | hydroxylation + methylation | 6.436 | C20H21O8 | 389.1242 | 389.1260 | 345.1334, 313.1101, 298.0836, 283.0972, 268.0761, 225.0790, 181.0854, 151.0773, 121.0658 | RLM |
| M2-4 | demethylation + carbonylation | 6.688 | C18H15O8 | 359.0772 | 359.0786 | 341.0671, 313.0701, 297.0765, 285.0728, 270.0519, 259.0934, 241.0870, 228.0370, 213.0582, 177.0269, 163.0394, 137.0603, 121.0691, 81.0719, 59.0140, 57.0339 | HLM |
| M2-5 | hydroxylation + demethylation | 6.248 | C18H17O8 | 361.0929 | 361.0904 | 197.0484, 181.0495, 179.0344, 163.0393, 137.0604, 135.0454, 119.0492 | HLM |
| M2-6 | glucuronidation | 5.388 | C25H27O13 | 535.1452 | 535.1456 | 491.1557, 359.1139, 315.1228, 181.0511, 163.0404, 137.0610, 113.0241 | RLM, HLM |
| M2-7 | glucuronidation | 6.064 | C25H27O13 | 535.1457 | 535.1419 | 359.1136, 313.0950, 181.0512, 163.0405, 137.0608, 113.0252 | RLM, HLM |
| M2-8 | glucuronidation | 7.173 | C25H27O13 | 535.1457 | 535.1432 | 514.9668, 359.1099, 181.0495, 163.0419 | RLM |