| SpectraBase Compound ID | D0yn3sGv05L |
|---|---|
| InChI | InChI=1S/C67H128O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-38-40-42-44-46-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-18-15-12-9-6-3)73-67(70)61-58-55-52-49-47-45-43-41-39-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,64H,4-27,29,31-63H2,1-3H3/b30-28- |
| InChIKey | JUKFGSKBAGIBGF-HYOGKJQXNA-N |
| Mol Weight | 1029.8 g/mol |
| Molecular Formula | C67H128O6 |
| Exact Mass | 1028.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2JAHUH32GaK |
|---|---|
| Name | TG 11:0_26:1_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1028.971091836 u |
| Formula | C67H128O6 |
| InChI | InChI=1S/C67H128O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-38-40-42-44-46-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-18-15-12-9-6-3)73-67(70)61-58-55-52-49-47-45-43-41-39-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,64H,4-27,29,31-63H2,1-3H3/b30-28- |
| InChIKey | JUKFGSKBAGIBGF-HYOGKJQXNA-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)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |