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4-OH-IndAcAsn5ßAla3
General Description
| Name | Value |
|---|
| Level | S-4 / C-3 |
| Discovered | 1997 / N. madagascariensis |
| Synonym | NPTX 517 / NPTX 517E |
| Molecular formula | C₂₅H₃₉N₇O₅ |
| CAS | 193140-29-3 |
| SMILES | O=C(CC1=CNC2=C1C(O)=CC=C2)NC(CC(N)=O)C(NCCCCCNC(CCNCCCN)=O)=O |
| InChI | InChI=1S/C25H39N7O5/c26-9-5-10-28-13-8-22(35)29-11-2-1-3-12-30-25(37)19(15-21(27)34)32-23(36)14-17-16-31-18-6-4-7-20(33)24(17)18/h4,6-7,16,19,28,31,33H,1-3,5,8-15,26H2,(H2,27,34)(H,29,35)(H,30,37)(H,32,36) |
| |
| Precursor 1 [M+H]⁺ | 518.30854 |
| Precursor 2 [M+2H]²⁺ | 259.65791 |
| Precursor 3 | |
| |
| HDX | 10 |
| Precursor HDX 1 [M(D₁₀)+D]⁺ | 529.37759 |
| Precursor HDX 2 [M(D₁₀)+2D]²⁺ | 265.69557 |
| Precursor HDX 3 | |
| |
| Rt | |
| Rt HDX | |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 288.09788 | 270.08732 | 271.07133 | 305.12443 | 58.06513 | 41.03858 | 75.09167 |
| 2 | 373.18703 | 355.17647 | 356.16048 | 390.21358 | 129.10224 | 112.07569 | 146.12879 |
| 3 | 444.22415 | 426.21358 | 427.19760 | 461.25069 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 501.28199 | 483.27143 | 484.25545 | 518.30854 | 328.23432 | 311.20777 | 345.26087 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 146.06004 | a’ |
| 174.05495 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| | | | | |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Application of liquid matrix-assisted laser desorption/ionization 4-sector tandem mass spectrometry for the analysis of spider toxin acylpolyamines | T. Fujita, Y. Itagaki, M. Hisaka, T. Nakajima, M. Andriantsiferana, Rapid Commun. Mass Spectrom. 1997, 11, 1115-1119 | N. madagascariensis | NPTX 517 | LMALDI-CID | Link |
| Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines | Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52 | | NPTX 517E | Review | Link |
| A natural combinatorial chemistry strategy in acylpolyamine toxins from Nephilinae orb-web spiders | M. S. Palma, T. Nakajima, Toxin Rev. 2005, 24, 209-234 | div. | NPTX 517E | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Nephila clavata | Araneidae | 2005 / M. S. Palma |
| Trichonephila inaurata madagascariensis | Araneidae | 1997 / M. S. Palma |
| Nephilingis borbonica | Araneidae | 2005 / M. S. Palma |
| Nephilingis cruentata | Araneidae | 2005 / M. S. Palma |