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4-OH-Bz3334Gu
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2000 / P. luctuosa |
| Synonym | PB 421 |
| Molecular formula | C₂₁H₃₉N₇O₂ |
| CAS | 333401-98-2 |
| SMILES | O=C(C1=CC=C(O)C=C1)NCCCNCCCNCCCNCCCCNC(N)=N |
| InChI | InChI=1S/C21H39N7O2/c22-21(23)28-16-2-1-10-24-11-3-12-25-13-4-14-26-15-5-17-27-20(30)18-6-8-19(29)9-7-18/h6-9,24-26,29H,1-5,10-17H2,(H,27,30)(H4,22,23,28) |
| |
| Precursor 1 [M+H]⁺ | 422.32380 |
| Precursor 2 [M+2H]²⁺ | 211.66554 |
| Precursor 3 | |
| |
| HDX | 9 |
| Precursor HDX 1 [M(D₉)+D]⁺ | 432.38657 |
| Precursor HDX 2 [M(D₉)+2D]²⁺ | 217.20006 |
| Precursor HDX 3 | |
| |
| Rt | 4.12 |
| Rt HDX | 3.01 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 178.08626 | 160.07569 | 161.05971 | 195.11280 | 114.10257 | 97.07602 | 131.12912 |
| 2 | 235.14410 | 217.13354 | 218.11756 | 252.17065 | 171.16042 | 154.13387 | 188.18697 |
| 3 | 292.20195 | 274.19139 | 275.17540 | 309.22850 | 228.21827 | 211.19172 | 245.24482 |
| 4 | 363.27545 | 345.26489 | 346.24890 | 422.32380 | 285.27612 | 268.24957 | 302.30267 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 422.32380 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 211.66554 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 422.32380 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 211.66554 | | 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 |
|---|
| The spider Paracoelotes birulai: Detection and structural elucidation of new acylpolyamines by on-line coupled HPLC-APCI-MS and HPLC-APCI-MS/MS | S. Chesnov, L. Bigler, M. Hesse, Helv. Chim. Acta 2000, 83, 3295-3305 | P. luctuosa | PB 421 | ACPI-MS/MS | 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 |
| Pireneitega luctuosa | Agelenidae | 2000 / S. Chesnov |