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Ac333334Gu
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / E. agrestis |
| Synonym | — |
| Molecular formula | C₂₂H₅₁N₉O |
| CAS | — |
| SMILES | CC(NCCCNCCCNCCCNCCCNCCCNCCCCNC(N)=N)=O |
| InChI | InChI=1S/C22H51N9O/c1-21(32)30-20-8-18-29-17-7-16-28-15-6-14-27-13-5-12-26-11-4-10-25-9-2-3-19-31-22(23)24/h25-29H,2-20H2,1H3,(H,30,32)(H4,23,24,31) |
| |
| Precursor 1 [M+H]⁺ | 458.42893 |
| Precursor 2 [M+2H]²⁺ | 229.71811 |
| Precursor 3 | |
| |
| HDX | 10 |
| Precursor HDX [M(D₁₀)+D]⁺ | 469.49798 |
| Precursor HDX 2 [M(D₁₀)+2D]²⁺ | 235.75577 |
| Precursor HDX 3 | |
| |
| Rt | 1.43 |
| Rt HDX | 1.23 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 100.07569 | 82.06513 | 83.04914 | 117.10224 | 114.10257 | 97.07602 | 131.12912 |
| 2 | 157.13354 | 139.12297 | 140.10699 | 174.16009 | 171.16042 | 154.13387 | 188.18697 |
| 3 | 214.19139 | 196.18082 | 197.16484 | 231.21794 | 228.21827 | 211.19172 | 245.24482 |
| 4 | 271.24924 | 253.23867 | 254.22269 | 288.27579 | 285.27612 | 268.24957 | 302.30267 |
| 5 | 328.30709 | 310.29652 | 311.28054 | 345.33364 | 342.33397 | 325.30742 | 359.36052 |
| 6 | 399.38059 | 381.37002 | 382.35404 | 458.42893 | 399.39182 | 382.36527 | 416.41837 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 458.42893 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | E. agrestis | Fauna Laboratories Ltd., KAZ | 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 |
|---|
| Eratigena agrestis | Agelenidae | 2020 / Y. M. Forster |