| SpectraBase Compound ID | JEHeMUh8sTs |
|---|---|
| InChI | InChI=1S/C42H76O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-27-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-30-26-14-11-8-5-2/h16-17,19-20,39H,4-15,18,21-38H2,1-3H3/b17-16-,20-19- |
| InChIKey | HLEYWRJGRLRKRX-LTXDKZCQNA-N |
| Mol Weight | 677.1 g/mol |
| Molecular Formula | C42H76O6 |
| Exact Mass | 676.56419 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GHYbfNLQ6cs |
|---|---|
| Name | TG 8:0_10:0_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 676.564190161 u |
| Formula | C42H76O6 |
| InChI | InChI=1S/C42H76O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-27-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-30-26-14-11-8-5-2/h16-17,19-20,39H,4-15,18,21-38H2,1-3H3/b17-16-,20-19- |
| InChIKey | HLEYWRJGRLRKRX-LTXDKZCQNA-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 | CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |