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IndAcOrnAsn5ßAla4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-4 / C-3 |
| Discovered | 2005 / N. clavata |
| Synonym | NPTX 913G |
| Molecular formula | C₄₅H₇₉N₁₃O₇ |
| CAS | 129462-86-8 |
| SMILES | O=C(NC(CCCN)C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CNC2=C1C=CC=C2 |
| InChI | InChI=1S/C45H79N13O7/c46-19-4-7-21-49-28-16-41(61)53-25-10-9-23-51-30-18-42(62)54-26-11-8-22-50-29-17-40(60)52-24-5-1-6-27-55-44(64)38(32-39(48)59)58-45(65)37(15-12-20-47)57-43(63)31-34-33-56-36-14-3-2-13-35(34)36/h2-3,13-14,33,37-38,49-51,56H,1,4-12,15-32,46-47H2,(H2,48,59)(H,52,60)(H,53,61)(H,54,62)(H,55,64)(H,57,63)(H,58,65) |
| |
| Precursor 1 [M+H]⁺ | 914.62982 |
| Precursor 2 [M+2H]²⁺ | 457.81855 |
| Precursor 3 | |
| |
| HDX | 16 |
| Precursor HDX 1 [M(D₁₆)+D]⁺ | 931.73652 |
| Precursor HDX 2 [M(D₁₆)+2D]²⁺ | 466.87504 |
| Precursor HDX 3 | |
| |
| Rt | |
| Rt HDX | |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 272.13935 | 254.12879 | 255.11280 | 289.16590 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 386.18228 | 368.17172 | 369.15573 | 403.20883 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 471.27143 | 453.26087 | 454.24488 | 488.29798 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 542.30854 | 524.29798 | 525.28199 | 559.33509 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 613.38204 | 595.37148 | 596.35549 | 630.40859 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 684.41916 | 666.40859 | 667.39261 | 701.44571 | 427.33912 | 410.31257 | 444.36566 |
| 7 | 755.49266 | 737.48209 | 738.46611 | 772.51921 | 512.42827 | 495.40172 | 529.45481 |
| 8 | 826.52977 | 808.51921 | 809.50322 | 843.55632 | 626.47119 | 609.44464 | 643.49774 |
| 9 | 897.60327 | 879.59270 | 880.57672 | 914.62982 | 740.55051 | 723.52396 | 757.57705 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 130.06513 | a’ |
| 158.06004 | a0 |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| | | | | |
References
| Title | Reference | Spider | Name | Content | 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 | N. clavata | NPTX 913G | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Nephila clavata | Araneidae | 2005 / M. S. Palma |