| SpectraBase Compound ID | GGfhBxGF3my |
|---|---|
| InChI | InChI=1S/C75H124O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(76)83-64-66(85-68(77)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-84-75-73(71(80)70(79)72(87-75)74(81)82)86-69(78)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-26,28-29,34-35,37-38,43,46,52,55,66,70-73,75,79-80H,4-6,8-9,11-15,18,21-24,27,30-33,36,39-42,44-45,47-51,53-54,56-65H2,1-3H3,(H,81,82)/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,55-52- |
| InChIKey | GKTWJQYKKWRQES-VLXUNGMCNA-N |
| Mol Weight | 1217.8 g/mol |
| Molecular Formula | C75H124O12 |
| Exact Mass | 1216.909279 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8SHpEh2Qbu6 |
|---|---|
| Name | ADGGA 22:0_22:3_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1216.909279421 u |
| Formula | C75H124O12 |
| InChI | InChI=1S/C75H124O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(76)83-64-66(85-68(77)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-84-75-73(71(80)70(79)72(87-75)74(81)82)86-69(78)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-26,28-29,34-35,37-38,43,46,52,55,66,70-73,75,79-80H,4-6,8-9,11-15,18,21-24,27,30-33,36,39-42,44-45,47-51,53-54,56-65H2,1-3H3,(H,81,82)/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,55-52- |
| InChIKey | GKTWJQYKKWRQES-VLXUNGMCNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(C(O)C1O)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |