| SpectraBase Compound ID | 3tVf1NjiVtd |
|---|---|
| InChI | InChI=1S/C49H94O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-36-14-11-8-5-2/h46H,4-45H2,1-3H3 |
| InChIKey | CIXCEGQDBXNOJO-UHFFFAOYNA-N |
| Mol Weight | 779.3 g/mol |
| Molecular Formula | C49H94O6 |
| Exact Mass | 778.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EVwCO2E7fHQ |
|---|---|
| Name | TG 8:0_9:0_29:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.705040741 u |
| Formula | C49H94O6 |
| InChI | InChI=1S/C49H94O6/c1-4-7-10-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-36-14-11-8-5-2/h46H,4-45H2,1-3H3 |
| InChIKey | CIXCEGQDBXNOJO-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |