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4-OH-IndAc3(OH)3(OH)43
3(OH)43.png)
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | ? / A. aperta |
| Synonym | AG 464a / Agel 464 |
| Molecular formula | C₂₃H₄₀N₆O₄ |
| CAS | 389872-65-5 |
| SMILES | O=C(NCCCN(O)CCCN(O)CCCCNCCCN)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C23H40N6O4/c24-9-4-11-25-10-1-2-13-28(32)15-6-16-29(33)14-5-12-26-22(31)17-19-18-27-20-7-3-8-21(30)23(19)20/h3,7-8,18,25,27,30,32-33H,1-2,4-6,9-17,24H2,(H,26,31) |
| |
| Precursor 1 [M+H]⁺ | 465.31838 |
| Precursor 2 [M+2H]²⁺ | 233.16283 |
| Precursor 3 | |
| |
| HDX | 8 |
| Precursor HDX 1 [M(D₈)+D]⁺ | 474.37487 |
| Precursor HDX 2 [M(D₈)+2D]²⁺ | 238.19421 |
| Precursor HDX 3 | |
| |
| Rt | 8.15 |
| Rt HDX | 6.34 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 231.11280 | 213.10224 | 214.08626 | 264.13427 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 304.16557 | 286.15500 | 287.13902 | 337.18703 | 129.13862 | 112.11208 | 162.16009 |
| 3 | 391.23398 | 373.22342 | 374.20743 | 408.26053 | 202.19139 | 185.16484 | 235.21285 |
| 4 | 448.29183 | 430.28127 | 431.26528 | 465.31838 | 275.24415 | 258.21760 | 292.27070 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 146.06004 | a’ |
| 174.05495 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 465.31838 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | 4-OH-IndAc3(OH)3(OH)34 | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Polyamine toxins from spiders and wasps | A. Schäfer, H. Benz, W. Fiedler, A. Guggisberg, S. Bienz, M. Hesse, The Alkaloids 1994, 45, 1-125 | A. aperta | Agel 464 | Review | Link |
| Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines | Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52 | A. aperta | Agel 464 | Review | Link |
| The acylpolyamines from the venom of the spider Agelenopsis aperta | S. Chesnov, L. Bigler, M. Hesse, Helv. Chim. Acta 2001, 84, 2178-2197 | A. aperta | AG 464a | typo, APCI-MS/MS matchs with 4-OH-IndAc3(OH)3(OH)34 | 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 | ? / ? |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |
The MS/MS fragment ions of AG 464a published by Chesnov (2001) match for 4-OH-IndAc3(OH)334 and not 4-OH-IndAc3(OH)343. Probably a typo.