| SpectraBase Compound ID | FvBjXVr7zEN |
|---|---|
| InChI | InChI=1S/C65H108O12/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-37-33-24-21-18-15-12-9-6-3/h7,10,12,15-16,19,21,24-25,27,31,34,39,42,56,60-63,65,69-70H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-30,32-33,35-38,40-41,43-55H2,1-3H3,(H,71,72)/b10-7-,15-12-,19-16-,24-21-,27-25-,34-31-,42-39- |
| InChIKey | QSQFWKCZROJDGW-JRUOTSLDNA-N |
| Mol Weight | 1081.6 g/mol |
| Molecular Formula | C65H108O12 |
| Exact Mass | 1080.784079 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 | 4P31wuMQfj5 |
|---|---|
| Name | ADGGA 16:2_20:0_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1080.784078906 u |
| Formula | C65H108O12 |
| InChI | InChI=1S/C65H108O12/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-40-38-35-32-30-28-26-23-20-17-14-11-8-5-2)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-37-33-24-21-18-15-12-9-6-3/h7,10,12,15-16,19,21,24-25,27,31,34,39,42,56,60-63,65,69-70H,4-6,8-9,11,13-14,17-18,20,22-23,26,28-30,32-33,35-38,40-41,43-55H2,1-3H3,(H,71,72)/b10-7-,15-12-,19-16-,24-21-,27-25-,34-31-,42-39- |
| InChIKey | QSQFWKCZROJDGW-JRUOTSLDNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCC\C=C/C\C=C/CCC)C(O)=O)COC(=O)CCC\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 |