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4-OH-Bz3335(NMe₃)⁺
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General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / A. aperta |
| Synonym | — |
| Molecular formula | C₂₄H₄₆N₅O₂⁺ |
| CAS | — |
| SMILES | O=C(NCCCNCCCNCCCNCCCCC[N+](C)(C)C)C1=CC=C(O)C=C1 |
| InChI | InChI=1S/C24H45N5O2/c1-29(2,3)21-6-4-5-14-25-15-7-16-26-17-8-18-27-19-9-20-28-24(31)22-10-12-23(30)13-11-22/h10-13,25-27H,4-9,14-21H2,1-3H3,(H-,28,30,31)/p+1 |
| |
| Precursor 1 M⁺ | 436.36460 |
| Precursor 2 [M+H]²⁺ | 218.68594 |
| Precursor 3 [(M+H)+CF₃CO₂]⁺ | 550.35747 |
| |
| HDX | 5 |
| Precursor HDX 1 M(D₅)⁺ | 441.39599 |
| Precursor HDX 2 [M(D₅)+D]²⁺ | 221.70477 |
| Precursor HDX 3 [(M(D₅)+D)+CF₃CO₂]⁺ | 556.39513 |
| |
| Rt | 3.78 |
| Rt HDX | 2.84 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 178.08626 | 160.07569 | 161.05971 | 195.11280 | 128.14338 | 111.11683 | 146.17775 |
| 2 | 235.14410 | 217.13354 | 218.11756 | 252.17065 | 185.20123 | 167.16685 | 203.23560 |
| 3 | 292.20195 | 274.19139 | 275.17540 | 309.22850 | 242.25907 | 223.21688 | 260.29345 |
| 4 | 377.29110 | 359.28054 | 360.26455 | 436.36460 | 299.31692 | 279.26690 | 317.35130 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 98.09643 | y2’ |
| 115.12297 | z2’ |
| 121.02841 | a0 |
| 126.12773 | z2-NMe₃ |
| 143.15428 | tz2-NMe₃ |
| 183.18558 | z3-NMe₃ |
| 200.21212 | tz3-NMe₃ |
| 257.26997 | tz4-NMe₃ |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 218.68594 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 436.36460 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 218.68594 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 436.36460 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 218.68594 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 218.68594 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 436.36460 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 218.68594 | | 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 |
|---|
| Agelenopsis aperta | Agelenidae | 2020 / Y. M. Forster |
| Eratigena agrestis | Agelenidae | 2020 / Y. M. Forster |
| Hololena curta | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |
| Pireneitega luctuosa | Agelenidae | 2020 / Y. M. Forster |