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2,5-(OH)₂-Bz3433
General Description
| Name | Value |
|---|
| Level | S-1 / C-1 |
| Discovered | 2002 / A. aperta |
| Synonym | — |
| Molecular formula | C₂₀H₃₇N₅O₃ |
| CAS | 480437-08-9 |
| SMILES | O=C(NCCCNCCCCNCCCNCCCN)C1=C(O)C=CC(O)=C1 |
| InChI | InChI=1S/C20H37N5O3/c21-8-3-11-24-13-4-12-22-9-1-2-10-23-14-5-15-25-20(28)18-16-17(26)6-7-19(18)27/h6-7,16,22-24,26-27H,1-5,8-15,21H2,(H,25,28) |
| |
| Precursor 1 [M+H]⁺ | 396.29692 |
| Precursor 2 [M+2H]²⁺ | 198.65210 |
| Precursor 3 | |
| |
| HDX | 8 |
| Precursor HDX 1 [M(D₈)+D]⁺ | 405.35341 |
| Precursor HDX 2 [M(D₈)+2D]²⁺ | 203.68348 |
| Precursor HDX 3 | |
| |
| Rt | 4.95 |
| Rt HDX | 3.63 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 194.08117 | 176.07060 | 177.05462 | 211.10772 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 265.15467 | 247.14410 | 248.12812 | 282.18122 | 115.12297 | 98.09643 | 132.14952 |
| 3 | 322.21252 | 304.20195 | 305.18597 | 339.23907 | 186.19647 | 169.16993 | 203.22302 |
| 4 | 379.27037 | 361.25980 | 362.24382 | 396.29692 | 243.25432 | 226.22777 | 260.28087 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 112.11208 | y2’ |
| 129.13862 | z2’ |
| 137.02332 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 396.29692 | | synth. 2,5-(OH)₂-Bz3433 | UZH Bienz lab, CHE | Y. M. Forster |
| Data | 198.65210 | | synth. 2,5-(OH)₂-Bz3433 | UZH Bienz lab, CHE | Y. M. Forster |
| Data | 396.29692 | 2,5-(OH)₂-Bz3334 | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | 2,5-(OH)₂-Bz3334 | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 396.29692 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | 198.65210 | | 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 |
|---|
| Solid-phase synthesis of polyamine spider toxins and correlation with natural products by HPLC-MS/MS | N. Manov, M. Tzouros, S. Chesnov, L. Bigler, S. Bienz, Helv. Chim. Acta 2002, 85, 2827-2846 | A. aperta | | Synthesis, NMR, APCI-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 |
|---|
| Agelenopsis aperta | Agelenidae | 2002 / N. Manov |
| Hololena curta | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |