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IndAc3(OH)3335(NMe₃)⁺
3335(NMe3).png)
3335(NMe3)_Aa.png?classes=border)
3335(NMe3)_Aa_2.png?classes=border)
General Description
| Name | Value |
|---|
| Level | S-3 / C-1 |
| Discovered | 2020 / A. aperta |
| Synonym | — |
| Molecular formula | C₃₀H₅₆N₇O₂⁺ |
| CAS | — |
| SMILES | O=C(CC1=CNC2=C1C=CC=C2)NCCCN(O)CCCNCCCNCCCNCCCCC[N+](C)(C)C |
| InChI | InChI=1S/C30H55N7O2/c1-37(2,3)24-8-4-7-15-31-16-9-17-32-18-10-19-33-20-11-22-36(39)23-12-21-34-30(38)25-27-26-35-29-14-6-5-13-28(27)29/h5-6,13-14,26,31-33,35,39H,4,7-12,15-25H2,1-3H3/p+1 |
| |
| Precursor 1 M⁺ | 546.44900 |
| Precursor 2 [M+H]²⁺ | 273.72814 |
| Precursor 3 [(M+H)+CF₃CO₂]⁺ | 660.44186 |
| |
| HDX | 6 |
| Precursor HDX 1 M(D₆)⁺ | 552.48666 |
| Precursor HDX 2 [M(D₆)+D]²⁺ | 277.25011 |
| Precursor HDX 3 [(M(D₆)+D)+CF₃CO₂]⁺ | 667.48580 |
| |
| Rt | 10.10 |
| Rt HDX | 8.42 |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 215.11789 | 197.10732 | 198.09134 | 248.13935 | 128.14338 | 111.11683 | 146.17775 |
| 2 | 288.17065 | 270.16009 | 271.14410 | 305.19720 | 185.20123 | 167.16685 | 203.23560 |
| 3 | 345.22850 | 327.21794 | 328.20195 | 362.25505 | 242.25907 | 223.21688 | 260.29345 |
| 4 | 402.28635 | 384.27579 | 385.25980 | 419.31290 | 299.31692 | 279.26690 | 333.34621 |
| 5 | 487.37550 | 469.36494 | 470.34895 | 546.44900 | 372.36969 | 351.31184 | 390.40406 |
Additional MS/MS fragments
| m/z | Annotation |
|---|
| 86.09697 | tz1-NMe₃ |
| 98.09643 | y2’ |
| 114.09134 | y2’ |
| 130.06513 | a’ |
| 126.12773 | z2-NMe₃ |
| 143.15428 | tz2-NMe₃ |
| 183.18558 | z3-NMe₃ |
| 200.21212 | tz3-NMe₃ |
| 240.24342 | z4-NMe₃ |
| 273.26489 | tz4-NMe₃ |
| 330.32274 | tz5-NMe₃ |
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| Data | 546.44900 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 273.72814 | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | A. aperta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 546.44900 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 273.72814 | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | HDX | | H. curta | Fauna Laboratories Ltd., KAZ | Y. M. Forster |
| Data | 273.72814 | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
| Data | HDX | | Hololena sp. | Spider Pharm, USA | Y. M. Forster |
References
| Title | Reference | Spider | Name | Content | Link |
|---|
| | | | | |
Spider species
| Spider species | Family | Discovered |
|---|
| Agelenopsis aperta | Agelenidae | 2020 / Y. M. Forster |
| Hololena curta | Agelenidae | 2020 / Y. M. Forster |
| Hololena sp. | Agelenidae | 2020 / Y. M. Forster |