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2,5-(OH)₂-Bz3335(NMe₃)⁺
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General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / A. aperta |
| Synonym | — |
| Molecular formula | C₂₄H₄₆N₅O₃⁺ |
| CAS | — |
| SMILES | O=C(NCCCNCCCNCCCNCCCCC[N+](C)(C)C)C1=C(O)C=CC(O)=C1 |
| InChI | InChI=1S/C24H45N5O3/c1-29(2,3)19-6-4-5-12-25-13-7-14-26-15-8-16-27-17-9-18-28-24(32)22-20-21(30)10-11-23(22)31/h10-11,20,25-27H,4-9,12-19H2,1-3H3,(H2-,28,30,31,32)/p+1 |
| |
| Precursor 1 M⁺ | 452.35952 |
| Precursor 2 [M+H]²⁺ | 226.68340 |
| Precursor 3 [(M+H)+CF₃CO₂]⁺ | 566.35238 |
| |
| HDX | 6 |
| Precursor HDX 1 M(D₆)⁺ | 458.39718 |
| Precursor HDX 2 [M(D₆)+D]²⁺ | 230.20537 |
| Precursor HDX 3 [(M(D₆)+D)+CF₃CO₂]⁺ | 573.39632 |
| |
| Rt | 5.50 |
| Rt HDX | 4.20 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 194.08117 | 176.07060 | 177.05462 | 211.10772 | 128.14338 | 111.11683 | 146.17775 |
| 2 | 251.13902 | 233.12845 | 234.11247 | 268.16557 | 185.20123 | 167.16685 | 203.23560 |
| 3 | 308.19687 | 290.18630 | 291.17032 | 325.22342 | 242.25907 | 223.21688 | 260.29345 |
| 4 | 393.28602 | 375.27545 | 376.25947 | 452.35952 | 299.31692 | 279.26690 | 317.35130 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 226.68340 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 452.35952 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.68340 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 452.35952 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 226.68340 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | Hololena sp. | 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 |
|---|
| Agelenopsis aperta | Agelenidae | 2020 / Y. M. Forster |
| Hololena curta | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |