| SpectraBase Compound ID | 1Y7TKW0gFfC |
|---|---|
| InChI | InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h20-21,23-26,53H,4-19,22,27-52H2,1-3H3/b23-20-,24-21-,26-25- |
| InChIKey | MORIXDQPXTYKBS-ULXWNTFBNA-N |
| Mol Weight | 843.4 g/mol |
| Molecular Formula | C55H102O5 |
| Exact Mass | 842.772726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8pjfBQkT6zw |
|---|---|
| Name | TG O-20:1_16:1_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 842.772726379 u |
| Formula | C55H102O5 |
| InChI | InChI=1S/C55H102O5/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h20-21,23-26,53H,4-19,22,27-52H2,1-3H3/b23-20-,24-21-,26-25- |
| InChIKey | MORIXDQPXTYKBS-ULXWNTFBNA-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 | CCCCCCCC\C=C/CCCCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |