| SpectraBase Compound ID | 89gA8SVHgVM |
|---|---|
| InChI | InChI=1S/C71H122O12/c1-4-7-10-13-16-19-22-25-28-31-32-35-36-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,32,35,39,42,48,51,62,66-69,71,75-76H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33-34,36-38,40-41,43-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,19-16-,28-25-,35-32-,42-39-,51-48- |
| InChIKey | HXRNWJDAIZHQDW-BGVGDKDPNA-N |
| Mol Weight | 1167.7 g/mol |
| Molecular Formula | C71H122O12 |
| Exact Mass | 1166.893629 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 | 6B3jMfwpZiH |
|---|---|
| Name | ADGGA 20:0_20:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1166.893629356 u |
| Formula | C71H122O12 |
| InChI | InChI=1S/C71H122O12/c1-4-7-10-13-16-19-22-25-28-31-32-35-36-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,32,35,39,42,48,51,62,66-69,71,75-76H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33-34,36-38,40-41,43-47,49-50,52-61H2,1-3H3,(H,77,78)/b10-7-,19-16-,28-25-,35-32-,42-39-,51-48- |
| InChIKey | HXRNWJDAIZHQDW-BGVGDKDPNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCCCCCC)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 |