| SpectraBase Compound ID | 19wkls1cH7z |
|---|---|
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h21,24,27-30,54H,4-20,22-23,25-26,31-53H2,1-3H3/b24-21-,29-27-,30-28- |
| InChIKey | LTLNGCSMEYTEDZ-IZPPHDJGNA-N |
| Mol Weight | 885.5 g/mol |
| Molecular Formula | C57H104O6 |
| Exact Mass | 884.783291 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 | 6myPVFqJAiF |
|---|---|
| Name | TG 16:1_19:1_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 884.783291063 u |
| Formula | C57H104O6 |
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h21,24,27-30,54H,4-20,22-23,25-26,31-53H2,1-3H3/b24-21-,29-27-,30-28- |
| InChIKey | LTLNGCSMEYTEDZ-IZPPHDJGNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |