ESI-MS/MS data from metabolites identified in dog bile after s.c. administration of [14C]cetrorelix and from in vitro incubation of [14C]cetrorelix with pancreatin from porcine pancreas
| Metabolite | Protonated Molecular Ion | Product Ions of [M+2H]2+ or [M+H]+ | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (Truncated Peptide) | [M+H]+ | [M+2H]2+ | [M+H]+ -NH3 | [M+2H]2+ -NH3 | [M+2H]2+ -HNCO | B1 A1 | B3 | B4 | B5 | B6 -NH3 | Y″2 | Y″3 | Y″4 | Y″5 Z5 | Y″6 | Y″7 | Y″8 -HNCO | Y″9 -HNCO |
| m/z | m/z | |||||||||||||||||
| (1–4) | 674 | 240 | 254 | 435 | ||||||||||||||
| 212 | ||||||||||||||||||
| (1–4)6-b | 6866-a | 240 | 254 | 4476-a | ||||||||||||||
| 212 | ||||||||||||||||||
| (1–6) | 994 | 498 | 977 | 489 | 240 | 569 | 656 | 819 | 775 | |||||||||
| 212 | 738 | |||||||||||||||||
| (1–7) | 1108 | 554 | 546 | 240 | 569 | 656 | 819 | 959 | ||||||||||
| 212 | ||||||||||||||||||
| (1–9) | 681 | 659 | 240 | 569 | 705 | 792 | 941 | 1121 | ||||||||||
| 212 | ||||||||||||||||||
| Cetrorelix | 716 | 694 | 240 | 569 | 656 | 819 | 342 | 455 | 775 | 862 | 1011 | 1192 | ||||||
| 212 | 968 | 1149 | ||||||||||||||||
↵6-a These ions contain the high-labeled (p-Cl)-Phe moiety of [14C]cetrorelix used in in vitro incubations and show consequently an increased mass by 12 amu compared with ions resulting from low-labeled (1-4)tetrapeptide. The used assignment of peptide fragments is based on the nomenclature of Roepstorff and Fohlman (1984): B-type ions: [N-terminus]-NH-HCR1-CO+; Y-type ions: H3N+-[C-terminus]; A-type ions: [N-terminus]-NH-HCR1+; Z-type ions: [C-terminus]+.
↵6-b (1-4)Tetrapeptide identified in supernatants of in vitro incubations with high-labeled [14C]cetrorelix.