| SpectraBase Compound ID | ACXOAyogLnp |
|---|---|
| InChI | InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h25-26,28-29,57H,4-24,27,30-56H2,1-3H3/b28-25-,29-26- |
| InChIKey | MSHAYOZSVGSHLY-RZEXXKRKNA-N |
| Mol Weight | 901.5 g/mol |
| Molecular Formula | C59H112O5 |
| Exact Mass | 900.850977 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7ernr0oHJXJ |
|---|---|
| Name | TG O-18:1_18:0_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 900.850976701 u |
| Formula | C59H112O5 |
| InChI | InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h25-26,28-29,57H,4-24,27,30-56H2,1-3H3/b28-25-,29-26- |
| InChIKey | MSHAYOZSVGSHLY-RZEXXKRKNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |