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2,4-(OH)₂-PhAcAsn5ßAla43ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-4 / C-3 |
| Discovered | 1997 / N. borbonica |
| Synonym | NPTX 849 / NPTX 849A |
| Molecular formula | C₄₁H₇₅N₁₁O₈ |
| CAS | — |
| SMILES | O=C(CC1=CC=C(O)C=C1O)NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O |
| InChI | InChI=1S/C41H75N11O8/c42-16-2-5-17-45-26-13-38(57)49-23-9-8-20-47-28-15-39(58)50-25-10-21-44-18-6-7-19-46-27-14-37(56)48-22-3-1-4-24-51-41(60)34(31-36(43)55)52-40(59)29-32-11-12-33(53)30-35(32)54/h11-12,30,34,44-47,53-54H,1-10,13-29,31,42H2,(H2,43,55)(H,48,56)(H,49,57)(H,50,58)(H,51,60)(H,52,59) |
| |
| Precursor 1 [M+H]⁺ | 850.58728 |
| Precursor 2 [M+2H]²⁺ | 425.79728 |
| Precursor 3 | |
| |
| HDX | 15 |
| Precursor HDX 1 [M(D₁₅)+D]⁺ | 866.68771 |
| Precursor HDX 2 [M(D₁₅)+2D]²⁺ | 434.35063 |
| Precursor HDX 3 | |
| |
| Rt | |
| Rt HDX | |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 265.08190 | 247.07133 | 248.05535 | 282.10845 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 350.17105 | 332.16048 | 333.14450 | 367.19760 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 421.20816 | 403.19760 | 404.18161 | 438.23471 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 492.28166 | 474.27110 | 475.25511 | 509.30821 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 549.33951 | 531.32894 | 532.31296 | 566.36606 | 342.28635 | 325.25980 | 359.31290 |
| 6 | 620.37662 | 602.36606 | 603.35007 | 637.40317 | 413.35985 | 396.33330 | 430.38640 |
| 7 | 691.45012 | 673.43956 | 674.42357 | 708.47667 | 484.39696 | 467.37042 | 501.42351 |
| 8 | 762.48724 | 744.47667 | 745.46069 | 779.51379 | 569.48611 | 552.45957 | 586.51266 |
| 9 | 833.56074 | 815.55017 | 816.53419 | 850.58728 | 683.52904 | 666.50249 | 700.55559 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| | | | | |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| Detection of new spider toxins from a Nephilengys borbonica venom gland using on-line µ-column HPLC continuous flow (FRIT) FAB LC/MS and MS/MS | Y. Itagaki, T. Fujita, H. Naoki, T. Yasuhara, M. Andriantsiferana, T. Nakajima, Nat. Toxins 1997, 5, 1-13 | N. borbonica | NPTX 849 | LC-FAB-MS | Link |
| Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines | Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52 | N. borbonica | NPTX 849A | 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 849A | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Nephila clavata | Araneidae | 2005 / M. S. Palma |
| Nephilingis borbonica | Araneidae | 1997 / Y. Itagaki |
| Nephilingis cruentata | Araneidae | 2005 / M. S. Palma |