| SpectraBase Compound ID | 3W76TV3SQ8x |
|---|---|
| InChI | InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h25-26,51H,4-24,27-50H2,1-3H3/b26-25- |
| InChIKey | XBBSAJXNKNWKFB-QPLCGJKRNA-N |
| Mol Weight | 819.4 g/mol |
| Molecular Formula | C53H102O5 |
| Exact Mass | 818.772726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2DkZYitGvJO |
|---|---|
| Name | TG O-18:1_16:0_16:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 818.772726379 u |
| Formula | C53H102O5 |
| InChI | InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h25-26,51H,4-24,27-50H2,1-3H3/b26-25- |
| InChIKey | XBBSAJXNKNWKFB-QPLCGJKRNA-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 | CCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |