| SpectraBase Compound ID | JogLCIpqY3H |
|---|---|
| InChI | InChI=1S/C45H82O5/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-26-18-16-14-11-8-5-2/h14-17,20-21,43H,4-13,18-19,22-42H2,1-3H3/b16-14-,17-15-,21-20- |
| InChIKey | WMLDEAGIPORJGE-ODLHTLLCNA-N |
| Mol Weight | 703.1 g/mol |
| Molecular Formula | C45H82O5 |
| Exact Mass | 702.616226 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 | 9eyjZhvbl9i |
|---|---|
| Name | TG O-20:2_8:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 702.616225735 u |
| Formula | C45H82O5 |
| InChI | InChI=1S/C45H82O5/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-26-18-16-14-11-8-5-2/h14-17,20-21,43H,4-13,18-19,22-42H2,1-3H3/b16-14-,17-15-,21-20- |
| InChIKey | WMLDEAGIPORJGE-ODLHTLLCNA-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(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |