| SpectraBase Compound ID | 8JnowQfCeGI |
|---|---|
| InChI | InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-35-20-17-14-11-8-5-2/h14,17,54H,4-13,15-16,18-53H2,1-3H3/b17-14- |
| InChIKey | XNAALVVLBBFPSN-VKAVYKQENA-N |
| Mol Weight | 889.5 g/mol |
| Molecular Formula | C57H108O6 |
| Exact Mass | 888.814591 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 | IMvWCHOoVvr |
|---|---|
| Name | TG 13:0_14:1_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 888.814591192 u |
| Formula | C57H108O6 |
| InChI | InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-35-20-17-14-11-8-5-2/h14,17,54H,4-13,15-16,18-53H2,1-3H3/b17-14- |
| InChIKey | XNAALVVLBBFPSN-VKAVYKQENA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |