| SpectraBase Compound ID | 7XPgI9vtFVJ |
|---|---|
| InChI | InChI=1S/C58H88O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-34-35-37-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-18-15-12-9-6-3)64-58(61)52-49-46-43-40-38-36-33-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-31,33-35,38-40,42,46,49,55H,4-6,9,12-15,18,21-22,26,29,32,36-37,41,43-45,47-48,50-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-30-,33-24-,35-34-,40-38-,42-39-,49-46- |
| InChIKey | JOECOULNYVHACL-ANNKOMLJNA-N |
| Mol Weight | 881.3 g/mol |
| Molecular Formula | C58H88O6 |
| Exact Mass | 880.658091 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 | CEr1lkUGfJC |
|---|---|
| Name | TG 11:0_18:5_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 880.658090548 u |
| Formula | C58H88O6 |
| InChI | InChI=1S/C58H88O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-34-35-37-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-18-15-12-9-6-3)64-58(61)52-49-46-43-40-38-36-33-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-31,33-35,38-40,42,46,49,55H,4-6,9,12-15,18,21-22,26,29,32,36-37,41,43-45,47-48,50-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-30-,33-24-,35-34-,40-38-,42-39-,49-46- |
| InChIKey | JOECOULNYVHACL-ANNKOMLJNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |