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OH-OMe-Bz3334Gu
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / E. agrestis |
| Synonym | — |
| Molecular formula | C₂₂H₄₁N₇O₃ |
| CAS | — |
| SMILES | O=C(NCCCNCCCNCCCNCCCCNC(N)=N)C1=CC=CC=C1.CO.COC |
| InChI | InChI=1S/C21H39N7O.C2H6O.CH4O/c22-21(23)28-17-5-4-11-24-12-6-13-25-14-7-15-26-16-8-18-27-20(29)19-9-2-1-3-10-19;1-3-2;1-2/h1-3,9-10,24-26H,4-8,11-18H2,(H,27,29)(H4,22,23,28);1-2H3;2H,1H3 |
| |
| Precursor 1 [M+H]⁺ | 452.33436 |
| Precursor 2 [M+2H]²⁺ | 226.67082 |
| Precursor 3 | |
| |
| HDX | 9 |
| Precursor HDX [M(D₉)+D]⁺ | 462.39713 |
| Precursor HDX 2 [M(D₉)+2D]²⁺ | 232.20534 |
| Precursor HDX 3 | |
| |
| Rt | 5.48 |
| Rt HDX | 4.25 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 208.09682 | 190.08626 | 191.07027 | 225.12337 | 114.10257 | 97.07602 | 131.12912 |
| 2 | 265.15467 | 247.14410 | 248.12812 | 282.18122 | 171.16042 | 154.13387 | 188.18697 |
| 3 | 322.21252 | 304.20195 | 305.18597 | 339.23907 | 228.21827 | 211.19172 | 245.24482 |
| 4 | 393.28602 | 375.27545 | 376.25947 | 452.33436 | 285.27612 | 268.24957 | 302.30267 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 452.33436 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 452.33436 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.67082 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | P. luctuosa | 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 |