| SpectraBase Compound ID | GtcsT0lRLMD |
|---|---|
| InChI | InChI=1S/C73H110O12/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(74)81-62-64(83-66(75)60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-39-35-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,33-34,36-37,41-42,44-45,50,53,64,68-71,73,77-78H,4-6,13-15,22-24,31-32,35,38-40,43,46-49,51-52,54-63H2,1-3H3,(H,79,80)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,44-41-,45-42-,53-50- |
| InChIKey | PMFBTQAOLNXKTP-KIUGUPCFNA-N |
| Mol Weight | 1179.7 g/mol |
| Molecular Formula | C73H110O12 |
| Exact Mass | 1178.799729 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LY1p24VXYTT |
|---|---|
| Name | ADGGA 20:3_22:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1178.799728970 u |
| Formula | C73H110O12 |
| InChI | InChI=1S/C73H110O12/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(74)81-62-64(83-66(75)60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-39-35-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,33-34,36-37,41-42,44-45,50,53,64,68-71,73,77-78H,4-6,13-15,22-24,31-32,35,38-40,43,46-49,51-52,54-63H2,1-3H3,(H,79,80)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,44-41-,45-42-,53-50- |
| InChIKey | PMFBTQAOLNXKTP-KIUGUPCFNA-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 | CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC1C(OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |