| SpectraBase Compound ID | 5m59OwK48qa |
|---|---|
| InChI | InChI=1S/C36H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h16-17,33H,4-15,18-32H2,1-3H3/b17-16- |
| InChIKey | VTTUGTPLVSTKTO-MSUUIHNZNA-N |
| Mol Weight | 594.9 g/mol |
| Molecular Formula | C36H66O6 |
| Exact Mass | 594.48594 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9BQKVK5LImu |
|---|---|
| Name | TG 8:0_8:0_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 594.485939839 u |
| Formula | C36H66O6 |
| InChI | InChI=1S/C36H66O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-24-26-29-35(38)41-32-33(42-36(39)30-27-23-12-9-6-3)31-40-34(37)28-25-22-11-8-5-2/h16-17,33H,4-15,18-32H2,1-3H3/b17-16- |
| InChIKey | VTTUGTPLVSTKTO-MSUUIHNZNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |