| SpectraBase Compound ID | GkmGnQuzlNY |
|---|---|
| InChI | InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,28-30,58H,4-25,27,31-57H2,1-3H3/b29-26-,30-28- |
| InChIKey | UDARZFFOJWGBQV-JRJTYQBFNA-N |
| Mol Weight | 943.6 g/mol |
| Molecular Formula | C61H114O6 |
| Exact Mass | 942.861541 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 | JIQTHWrwaw7 |
|---|---|
| Name | TG 17:0_20:1_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 942.861541385 u |
| Formula | C61H114O6 |
| InChI | InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h26,28-30,58H,4-25,27,31-57H2,1-3H3/b29-26-,30-28- |
| InChIKey | UDARZFFOJWGBQV-JRJTYQBFNA-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 | CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |