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4-OH-IndAc3433
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2010 / A. aperta |
| Synonym | — |
| Molecular formula | C₂₃H₄₀N₆O₂ |
| CAS | 1241987-21-2 |
| SMILES | O=C(NCCCNCCCCNCCCNCCCN)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C23H40N6O2/c24-9-4-12-27-14-5-13-25-10-1-2-11-26-15-6-16-28-22(31)17-19-18-29-20-7-3-8-21(30)23(19)20/h3,7-8,18,25-27,29-30H,1-2,4-6,9-17,24H2,(H,28,31) |
| |
| Precursor 1 [M+H]⁺ | 433.32855 |
| Precursor 2 [M+2H]²⁺ | 217.16791 |
| Precursor 3 | |
| |
| HDX | 8 |
| Precursor HDX 1 [M(D₈)+D]⁺ | 442.38504 |
| Precursor HDX 2 [M(D₈)+2D]²⁺ | 222.19930 |
| Precursor HDX 3 | |
| |
| Rt | 5.68 |
| Rt HDX | 4.40 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 231.11280 | 213.10224 | 214.08626 | 248.13935 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 302.18630 | 284.17574 | 285.15975 | 319.21285 | 115.12297 | 98.09643 | 132.14952 |
| 3 | 359.24415 | 341.23359 | 342.21760 | 376.27070 | 186.19647 | 169.16993 | 203.22302 |
| 4 | 416.30200 | 398.29144 | 399.27545 | 433.32855 | 243.25432 | 226.22777 | 260.28087 |
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 | 433.32855 | 4-OH-IndAc3334 | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | 4-OH-IndAc3334 / 4-OH-IndAc3343 | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 433.32855 | 4-OH-IndAc3334 / 4-OH-IndAc3343 | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 217.16791 | 4-OH-IndAc3334 / 4-OH-IndAc3343 | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | 4-OH-IndAc3334 / 4-OH-IndAc3343 | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Decomposition of N-hydroxylated compounds during atmospheric pressure chemical ionization | S. Eichenberger, M. Méret, S. Bienz, L. Bigler, J. Mass. Spectrom. 2010, 45, 190-197 | A. aperta | (7) | LC-APCI-MS/MS with NH₃ post-column | 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 | 2010 / S. Eichenberger |
| Agelenopsis potteri | Agelenidae | 2020 / Y. M. Forster |