| SpectraBase Compound ID | BLQmsFLgBmF |
|---|---|
| InChI | InChI=1S/C53H94O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-12-9-6-3)59-53(56)47-44-41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h17-20,23-26,50H,4-16,21-22,27-49H2,1-3H3/b19-17-,20-18-,25-23-,26-24- |
| InChIKey | JPYDYEAKFWMRPX-XHFJISOBNA-N |
| Mol Weight | 827.3 g/mol |
| Molecular Formula | C53H94O6 |
| Exact Mass | 826.705041 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 9KupetRuZpv |
|---|---|
| Name | TG 8:0_21:2_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 826.705040741 u |
| Formula | C53H94O6 |
| InChI | InChI=1S/C53H94O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-12-9-6-3)59-53(56)47-44-41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h17-20,23-26,50H,4-16,21-22,27-49H2,1-3H3/b19-17-,20-18-,25-23-,26-24- |
| InChIKey | JPYDYEAKFWMRPX-XHFJISOBNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+Na]+ |
| SMILES | CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |