| SpectraBase Compound ID | 8rIarCYyhh |
|---|---|
| InChI | InChI=1S/C61H94O12/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-34-37-40-43-46-49-55(64)72-59-57(66)56(65)58(60(67)68)73-61(59)70-51-52(71-54(63)48-45-42-39-35-18-15-12-9-6-3)50-69-53(62)47-44-41-38-36-33-31-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-29,32-34,36,40,43,52,56-59,61,65-66H,4-6,9,12-15,18,21-22,26,30-31,35,37-39,41-42,44-51H2,1-3H3,(H,67,68)/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,29-24-,34-32-,36-33-,43-40- |
| InChIKey | QGVXHHZPUNSFEV-PBNHMGTBNA-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 | 1iAQ7LSjNB4 |
|---|---|
| Name | ADGGA 22:6_12:0_18:4 |
| 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/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-34-37-40-43-46-49-55(64)72-59-57(66)56(65)58(60(67)68)73-61(59)70-51-52(71-54(63)48-45-42-39-35-18-15-12-9-6-3)50-69-53(62)47-44-41-38-36-33-31-29-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-29,32-34,36,40,43,52,56-59,61,65-66H,4-6,9,12-15,18,21-22,26,30-31,35,37-39,41-42,44-51H2,1-3H3,(H,67,68)/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,29-24-,34-32-,36-33-,43-40- |
| InChIKey | QGVXHHZPUNSFEV-PBNHMGTBNA-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 | CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CCCC\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 |