| SpectraBase Compound ID | EvGYj9lPVx |
|---|---|
| InChI | InChI=1S/C39H76O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(41)47-33(31-45-29-27-25-23-10-8-6-4-2)32-46-39-38(44)37(43)36(42)34(30-40)48-39/h33-34,36-40,42-44H,3-32H2,1-2H3 |
| InChIKey | XEZNWQURFQWWOE-UHFFFAOYNA-N |
| Mol Weight | 689.0 g/mol |
| Molecular Formula | C39H76O9 |
| Exact Mass | 688.548934 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 | Km11k2y613y |
|---|---|
| Name | MGDG O-9:0_21:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.548934018 u |
| Formula | C39H76O9 |
| InChI | InChI=1S/C39H76O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(41)47-33(31-45-29-27-25-23-10-8-6-4-2)32-46-39-38(44)37(43)36(42)34(30-40)48-39/h33-34,36-40,42-44H,3-32H2,1-2H3 |
| InChIKey | XEZNWQURFQWWOE-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |