| SpectraBase Compound ID | 4BxoOlWfA0S |
|---|---|
| InChI | InChI=1S/C51H96O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-54-47-49(56-51(53)45-42-38-12-9-6-3)48-55-50(52)44-41-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h21-24,49H,4-20,25-48H2,1-3H3/b23-21-,24-22- |
| InChIKey | SBOJJHDYTYAWGM-SXAUZNKPNA-N |
| Mol Weight | 789.3 g/mol |
| Molecular Formula | C51H96O5 |
| Exact Mass | 788.725776 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | I3dGAwRMfqJ |
|---|---|
| Name | TG O-20:1_8:0_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.725776186 u |
| Formula | C51H96O5 |
| InChI | InChI=1S/C51H96O5/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-46-54-47-49(56-51(53)45-42-38-12-9-6-3)48-55-50(52)44-41-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h21-24,49H,4-20,25-48H2,1-3H3/b23-21-,24-22- |
| InChIKey | SBOJJHDYTYAWGM-SXAUZNKPNA-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 | CCCCCCCC\C=C/CCCCCCCCCCOCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |