| SpectraBase Compound ID | AkDIL3TpCLn |
|---|---|
| InChI | InChI=1S/C53H86O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)63-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)43-61-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,27,31,33,37,39,45,48-51,53,56-58H,3-5,7,9-11,13,16,19,22-26,28-30,32,34-36,38,40-44H2,1-2H3,(H,59,60)/b8-6-,14-12-,17-15-,21-20-,27-18-,33-31-,39-37- |
| InChIKey | QRGMFXXMGIRTIE-RLHJHELONA-N |
| Mol Weight | 899.3 g/mol |
| Molecular Formula | C53H86O11 |
| Exact Mass | 898.617014 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4T1oHLvpspD |
|---|---|
| Name | DGGA 26:2_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.617013578 u |
| Formula | C53H86O11 |
| InChI | InChI=1S/C53H86O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)63-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)43-61-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,27,31,33,37,39,45,48-51,53,56-58H,3-5,7,9-11,13,16,19,22-26,28-30,32,34-36,38,40-44H2,1-2H3,(H,59,60)/b8-6-,14-12-,17-15-,21-20-,27-18-,33-31-,39-37- |
| InChIKey | QRGMFXXMGIRTIE-RLHJHELONA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)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 |