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IndAcAsn5ßAla3ßAla4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / T. clavipes |
| Synonym | — |
| Molecular formula | C₄₆H₈₁N₁₃O₇ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CNC2=C1C=CC=C2 |
| InChI | InChI=1S/C46H81N13O7/c47-19-4-7-20-49-29-15-42(62)54-25-10-8-21-50-30-16-43(63)55-26-11-9-22-51-31-17-44(64)56-28-12-23-52-32-18-41(61)53-24-5-1-6-27-57-46(66)39(34-40(48)60)59-45(65)33-36-35-58-38-14-3-2-13-37(36)38/h2-3,13-14,35,39,49-52,58H,1,4-12,15-34,47H2,(H2,48,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,66)(H,59,65) |
| |
| Precursor 1 [M+H]⁺ | 928.64547 |
| Precursor 2 [M+2H]²⁺ | 464.82637 |
| Precursor 3 | |
| |
| HDX | 15 |
| Precursor HDX [M(D₁₅)+D]⁺ | 944.74590 |
| Precursor HDX 2 [M(D₁₅)+2D]²⁺ | 473.37972 |
| Precursor HDX 3 | |
| |
| Rt | 12.28 |
| Rt HDX | 10.97 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 272.10297 | 254.09240 | 255.07642 | 289.12952 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 357.19212 | 339.18155 | 340.16557 | 374.21867 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 428.22923 | 410.21867 | 411.20268 | 445.25578 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 485.28708 | 467.27652 | 468.26053 | 502.31363 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 556.32419 | 538.31363 | 539.29764 | 573.35074 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 627.39769 | 609.38713 | 610.37114 | 644.42424 | 427.33912 | 410.31257 | 444.36566 |
| 7 | 698.43481 | 680.42424 | 681.40826 | 715.46136 | 484.39696 | 467.37042 | 501.42351 |
| 8 | 769.50831 | 751.49774 | 752.48176 | 786.53486 | 555.43408 | 538.40753 | 572.46063 |
| 9 | 840.54542 | 822.53486 | 823.51887 | 857.57197 | 640.52323 | 623.49668 | 657.54978 |
| 10 | 911.61892 | 893.60835 | 894.59237 | 928.64547 | 754.56616 | 737.53961 | 771.59270 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 130.06513 | a’ |
| 158.06004 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 928.64547 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | 464.82637 | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | T. clavipes | Spider Pharm, USA | Y. M. Forster |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Low molecular mass compounds in spider venom | Y. M. Forster, S. Bienz, L. Bigler, 2020, in preparation | div. | | | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Trichonephila clavipes | Araneidae | 2020 / Y. M. Forster |