| SpectraBase Compound ID | 8XWn1NmDPoG |
|---|---|
| InChI | InChI=1S/C69H114O12/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(70)77-58-60(79-62(71)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3)59-78-69-67(65(74)64(73)66(81-69)68(75)76)80-63(72)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-28,32,34,37,41,47,50,60,64-67,69,73-74H,4-8,10-11,13-16,19,22-24,29-31,33,35-36,38-40,42-46,48-49,51-59H2,1-3H3,(H,75,76)/b12-9-,20-17-,21-18-,27-25-,28-26-,34-32-,41-37-,50-47- |
| InChIKey | AXFKCPIMORAENQ-HSLXJCAKNA-N |
| Mol Weight | 1135.7 g/mol |
| Molecular Formula | C69H114O12 |
| Exact Mass | 1134.831029 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1g98pur6JS4 |
|---|---|
| Name | ADGGA 22:3_16:4_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1134.831029099 u |
| Formula | C69H114O12 |
| InChI | InChI=1S/C69H114O12/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(70)77-58-60(79-62(71)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3)59-78-69-67(65(74)64(73)66(81-69)68(75)76)80-63(72)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-28,32,34,37,41,47,50,60,64-67,69,73-74H,4-8,10-11,13-16,19,22-24,29-31,33,35-36,38-40,42-46,48-49,51-59H2,1-3H3,(H,75,76)/b12-9-,20-17-,21-18-,27-25-,28-26-,34-32-,41-37-,50-47- |
| InChIKey | AXFKCPIMORAENQ-HSLXJCAKNA-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)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)C(O)=O)OC(=O)CC\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 |