| SpectraBase Compound ID | 1PF1LEY2XUu |
|---|---|
| InChI | InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h24,26,53H,4-23,25,27-52H2,1-3H3/b26-24- |
| InChIKey | JLPDGHPQHALZDB-LCUIJRPUNA-N |
| Mol Weight | 847.4 g/mol |
| Molecular Formula | C55H106O5 |
| Exact Mass | 846.804027 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KWF1YUsHeb6 |
|---|---|
| Name | TG O-20:1_14:0_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 846.804026508 u |
| Formula | C55H106O5 |
| InChI | InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h24,26,53H,4-23,25,27-52H2,1-3H3/b26-24- |
| InChIKey | JLPDGHPQHALZDB-LCUIJRPUNA-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(COCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |