| SpectraBase Compound ID | B3Z8o7eXw4N |
|---|---|
| InChI | InChI=1S/C41H80O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-47-33-35(49-37(43)30-4-2)34-48-41-40(46)39(45)38(44)36(32-42)50-41/h35-36,38-42,44-46H,3-34H2,1-2H3 |
| InChIKey | DYQNNYVSHXRTDQ-UHFFFAOYNA-N |
| Mol Weight | 717.1 g/mol |
| Molecular Formula | C41H80O9 |
| Exact Mass | 716.580234 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 | 2OQGNzKZhiq |
|---|---|
| Name | MGDG O-28:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 716.580234147 u |
| Formula | C41H80O9 |
| InChI | InChI=1S/C41H80O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-47-33-35(49-37(43)30-4-2)34-48-41-40(46)39(45)38(44)36(32-42)50-41/h35-36,38-42,44-46H,3-34H2,1-2H3 |
| InChIKey | DYQNNYVSHXRTDQ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |