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4-OH-Bz3(OH)335(NMe₃)⁺
335(NMe3).png)
335(NMe3)_Aa.png?classes=border)
335(NMe3)_Aa_2.png?classes=border)
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / A. aperta |
| Synonym | — |
| Molecular formula | C₂₄H₄₆N₅O₃⁺ |
| CAS | — |
| SMILES | O=C(NCCCN(O)CCCNCCCNCCCCC[N+](C)(C)C)C1=CC=C(O)C=C1 |
| InChI | InChI=1S/C24H45N5O3/c1-29(2,3)21-6-4-5-14-25-15-7-16-26-17-8-19-28(32)20-9-18-27-24(31)22-10-12-23(30)13-11-22/h10-13,25-26,32H,4-9,14-21H2,1-3H3,(H-,27,30,31)/p+1 |
| |
| Precursor 1 M⁺ | 452.35952 |
| Precursor 2 [M+H]²⁺ | 226.68340 |
| Precursor 3 [(M+H)+CF₃CO₂]⁺ | 566.35238 |
| |
| HDX | 5 |
| Precursor HDX 1 M(D₅)⁺ | 457.39090 |
| Precursor HDX 2 [M(D₅)+D]²⁺ | 229.70223 |
| Precursor HDX 3 [(M(D₅)+D)+CF₃CO₂]⁺ | 572.39004 |
| |
| Rt | 5.21 |
| Rt HDX | 3.88 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 178.08626 | 160.07569 | 161.05971 | 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 | 276.28836 |
| 4 | 393.28602 | 375.27545 | 376.25947 | 452.35952 | 315.31184 | 295.26181 | 333.34621 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 86.09643 | tz1-NMe₃ |
| 121.02841 | a0 |
| 126.12773 | z2-NMe₃ |
| 138.05495 | ta0 |
| 143.15428 | tz2-NMe₃ |
| 183.18558 | z3-NMe₃ |
| 216.20704 | tz3-NMe₃ |
| 273.26489 | tz4-NMe₃ |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 452.35952 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.68340 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 566.35238 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 452.35952 | | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.68340 | | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | A. potteri | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 452.35952 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.68340 | | E. agrestis | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | E. agrestis | 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 |
| Data | 452.35952 | | P. luctuosa | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 226.68340 | | 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 |
| Agelenopsis potteri | Agelenidae | 2020 / Y. M. Forster |
| Eratigena agrestis | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |
| Pireneitega luctuosa | Agelenidae | 2020 / Y. M. Forster |