| SpectraBase Compound ID | LF0NuEVPBsk |
|---|---|
| InChI | InChI=1S/C52H84O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(53)60-42-44(43-61-52-49(57)47(55)48(56)50(63-52)51(58)59)62-46(54)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,28,30,34,36,44,47-50,52,55-57H,3-4,6,8-10,12,14-16,18,21,24,26-27,29,31-33,35,37-43H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,22-20-,25-23-,30-28-,36-34- |
| InChIKey | PPTMZOVSRPSDMC-PMENMSTPNA-N |
| Mol Weight | 885.2 g/mol |
| Molecular Formula | C52H84O11 |
| Exact Mass | 884.601364 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5a3UGDYAH8E |
|---|---|
| Name | DGGA 21:1_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 884.601363514 u |
| Formula | C52H84O11 |
| InChI | InChI=1S/C52H84O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(53)60-42-44(43-61-52-49(57)47(55)48(56)50(63-52)51(58)59)62-46(54)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,28,30,34,36,44,47-50,52,55-57H,3-4,6,8-10,12,14-16,18,21,24,26-27,29,31-33,35,37-43H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,22-20-,25-23-,30-28-,36-34- |
| InChIKey | PPTMZOVSRPSDMC-PMENMSTPNA-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/CCCCCCCCCC(=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 |