| SpectraBase Compound ID | CqcOnpk36Il |
|---|---|
| InChI | InChI=1S/C53H86O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)61-43-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)63-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,45,48-51,53,56-58H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35- |
| InChIKey | FKYIANKENSMYEH-SMZPACEQNA-N |
| Mol Weight | 899.3 g/mol |
| Molecular Formula | C53H86O11 |
| Exact Mass | 898.617014 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 | IWFB0HTZXqn |
|---|---|
| Name | DGGA 22:1_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.617013578 u |
| Formula | C53H86O11 |
| InChI | InChI=1S/C53H86O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)61-43-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)63-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,45,48-51,53,56-58H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H,59,60)/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35- |
| InChIKey | FKYIANKENSMYEH-SMZPACEQNA-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/CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |