| SpectraBase Compound ID | BdbwE5gFXEH |
|---|---|
| InChI | InChI=1S/C43H84O5/c1-4-7-10-13-16-18-20-21-22-23-25-26-28-30-33-36-42(44)47-40-41(39-46-38-35-32-15-12-9-6-3)48-43(45)37-34-31-29-27-24-19-17-14-11-8-5-2/h41H,4-40H2,1-3H3 |
| InChIKey | BWBQWNWFQCIGJY-UHFFFAOYNA-N |
| Mol Weight | 681.1 g/mol |
| Molecular Formula | C43H84O5 |
| Exact Mass | 680.631876 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6G4nOBgKZYa |
|---|---|
| Name | TG O-8:0_14:0_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.631875800 u |
| Formula | C43H84O5 |
| InChI | InChI=1S/C43H84O5/c1-4-7-10-13-16-18-20-21-22-23-25-26-28-30-33-36-42(44)47-40-41(39-46-38-35-32-15-12-9-6-3)48-43(45)37-34-31-29-27-24-19-17-14-11-8-5-2/h41H,4-40H2,1-3H3 |
| InChIKey | BWBQWNWFQCIGJY-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |