| SpectraBase Compound ID | 8yY0ilFtlPF |
|---|---|
| InChI | InChI=1S/C50H80O11/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(51)58-40-42(41-59-50-47(55)45(53)46(54)48(61-50)49(56)57)60-44(52)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,42,45-48,50,53-55H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32- |
| InChIKey | QAMORWRWYFADOX-QBAGVSHTNA-N |
| Mol Weight | 857.2 g/mol |
| Molecular Formula | C50H80O11 |
| Exact Mass | 856.570063 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gc3csNse12t |
|---|---|
| Name | DGGA 19:1_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 856.570063385 u |
| Formula | C50H80O11 |
| InChI | InChI=1S/C50H80O11/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(51)58-40-42(41-59-50-47(55)45(53)46(54)48(61-50)49(56)57)60-44(52)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,42,45-48,50,53-55H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32- |
| InChIKey | QAMORWRWYFADOX-QBAGVSHTNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)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 |