Table 3.
Comparison of chromatographic, MS, and MS/MS properties between endogenous BR candidates and authentic standards.
| CS | TY | 6-deoxo-28-homoTY | ||||
|---|---|---|---|---|---|---|
| Authentic | Endogenous | Authentic | Endogenous | Authentic | Endogenous | |
| Rt (min) | 5.70 | 5.70 | 9.80 | 9.80 | 19.67 | 19.67 |
| Isotopic pattern of [M+H]+ | 593.4350 (22.9%) | 593.4361 (21.0%) | 577.4402 (23.0%) | 577.4396 (21.5%) | 577.4771 (23.1%) | 577.4781 (22.4%) |
| 594.4323 (100%) | 594.4333 (100%) | 578.4371 (100%) | 578.4376 (100%) | 578.4742 (100%) | 578.4752 (100%) | |
| 595.4352 (37.3%) | 595.4344 (39.2%) | 579.4404 (37.1%) | 579.4396 (36.1%) | 579.4771 (38.7%) | 579.4786 (36.0%) | |
| Characteristic fragment ions (m/z) and relative abundance (%) | 122.0980 (19.9%) 134.0934 (29.8%) 148.1019 (17.1%) 166.1048 (12.5%) 176.0882 (100%) 190.1047 (62.0%) 204.1202 (16.1%) 218.1355 (7.8%) 246.1658 (8.7%) 260.1833 (9.5%) 288.2130 (2.8%) 302.2281 (1.6%) 558.4120 (11.4%) 576.4227 (64.6%) 579.4100 (23.6%) 594.4324 (49.4%) |
122.0978 (16.9%) 134.0934 (32.8%) 148.1022 (16.2%) 166.1046 (11.1%) 176.0888 (100%) 190.1038 (65.9%) 204.1195 (14.8%) 218.1361 (6.8%) 246.1661 (9.3%) 260.1832 (8.1%) 288.2132 (2.5%) 302.2278 (1.4%) 558.4122 (12.8%) 576.4228 (62.7%) 579.4110 (29.2%) 594.4337 (51.5%) |
122.0970 (20.0%) 134.0930 (18.0%) 148.0985 (10.5%) 166.1039 (15.8%) 176.0888 (69.2%) 190.1042 (28.1%) 204.1201 (10.6%) 218.1350 (4.6%) 246.1669 (8.0%) 260.1817 (2.6%) 301.2218 (5.0%) 302.2257 (1.5%) 315.2399 (1.1%) 545.4051 (9.8%) 560.4275 (100%) 563.4172 (16.4%) 578.4369 (19.7%) |
122.0965 (20.9%) 134.0926 (18.7%) 148.0982 (9.7%) 166.1036 (15.9%) 176.0881 (70.3%) 190.1034 (30.3%) 204.1196 (9.9%) 218.1356 (4.1%) 246.1665 (9.7%) 260.1815 (2.8%) 301.2225 (4.1%) 302.2278 (1.5%) 315.2379 (1.2%) 545.4049 (10.6%) 560.4284 (100%) 563.4182 (14.8%) 578.4393 (21.0%) |
134.0863 (17.7%) 148.1041 (21.4%) 162.1281 (14.1%) 166.1037 (8.9%) 176.0879 (100%) 190.1035 (10.5%) 204.1192 (13.4%) 218.1345 (12.5%) 232.1499 (2.5%) 260.1827 (4.6%) 274.1980 (1.7%) 288.2128 (1.8%) 315.2367 (10.1%) 316.2420 (4.6%) 330.2585 (1.0%) 560.4597 (0.8%) 563.4499 (8.7%) 578.4740 (66.8%) |
134.0850 (19.0%) 148.1041 (20.1%) 162.1273 (15.8%) 166.1032 (7.7%) 176.0875 (100%) 190.1032 (8.7%) 204.1196 (13.5%) 218.1350 (15.0%) 232.1492 (3.9%) 260.1815 (5.6%) 274.1990 (1.3%) 288.2135 (2.6%) 315.2368 (8.6%) 316.2437 (3.7%) 330.2603 (1.1%) 560.4602 (0.6%) 563.4492 (7.9%) 578.4756 (63.1%) |