| SpectraBase Compound ID | KgCkFpyN1b4 |
|---|---|
| InChI | InChI=1S/C57H90O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-36-33-31-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-29,31-32,34,36,38,40,43-44,47,55H,4-6,9,12-15,18,21-23,27,30,33,35,37,39,41-42,45-46,48-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,31-25-,34-32-,38-36-,43-40-,47-44- |
| InChIKey | UUAOHWSEAUITSN-PSSOSGAPNA-N |
| Mol Weight | 855.3 g/mol |
| Molecular Formula | C57H90O5 |
| Exact Mass | 854.678826 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 | FtIBqNNeYWz |
|---|---|
| Name | TG O-22:6_14:0_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 854.678825993 u |
| Formula | C57H90O5 |
| InChI | InChI=1S/C57H90O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-36-33-31-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-29,31-32,34,36,38,40,43-44,47,55H,4-6,9,12-15,18,21-23,27,30,33,35,37,39,41-42,45-46,48-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,31-25-,34-32-,38-36-,43-40-,47-44- |
| InChIKey | UUAOHWSEAUITSN-PSSOSGAPNA-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 | CCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |