| SpectraBase Compound ID | Cj3u1xh8zKA |
|---|---|
| InChI | InChI=1S/C61H94O12/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-29,33-34,37,39,42-43,46,52,56-59,61,65-66H,4-7,10,13-16,19,22-24,30-32,35-36,38,40-41,44-45,47-51H2,1-3H3,(H,67,68)/b11-8-,12-9-,20-17-,21-18-,27-25-,28-26-,33-29-,37-34-,42-39-,46-43- |
| InChIKey | MUKPKOFWEQGNMY-ICDVWQMVNA-N |
| Mol Weight | 1019.4 g/mol |
| Molecular Formula | C61H94O12 |
| Exact Mass | 1018.674528 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 49dfBuiVMFw |
|---|---|
| Name | ADGGA 18:5_16:4_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1018.674528455 u |
| Formula | C61H94O12 |
| InChI | InChI=1S/C61H94O12/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-29,33-34,37,39,42-43,46,52,56-59,61,65-66H,4-7,10,13-16,19,22-24,30-32,35-36,38,40-41,44-45,47-51H2,1-3H3,(H,67,68)/b11-8-,12-9-,20-17-,21-18-,27-25-,28-26-,33-29-,37-34-,42-39-,46-43- |
| InChIKey | MUKPKOFWEQGNMY-ICDVWQMVNA-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/CCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |