| SpectraBase Compound ID | DYrXFK4rOR4 |
|---|---|
| InChI | InChI=1S/C67H112O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(70)78-65-63(72)62(71)64(66(73)74)79-67(65)76-57-58(77-60(69)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3)56-75-59(68)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30,32,37,40,46,49,58,62-65,67,71-72H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,31,33-36,38-39,41-45,47-48,50-57H2,1-3H3,(H,73,74)/b10-7-,19-16-,24-21-,27-25-,32-30-,40-37-,49-46- |
| InChIKey | PZALBQBBJDYWQJ-HJRXVJLHNA-N |
| Mol Weight | 1109.6 g/mol |
| Molecular Formula | C67H112O12 |
| Exact Mass | 1108.815379 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CSEPVksaRw5 |
|---|---|
| Name | ADGGA 22:6_16:1_20:0 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1108.815379034 u |
| Formula | C67H112O12 |
| InChI | InChI=1S/C67H112O12/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(70)78-65-63(72)62(71)64(66(73)74)79-67(65)76-57-58(77-60(69)54-51-48-45-42-39-35-24-21-18-15-12-9-6-3)56-75-59(68)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,30,32,37,40,46,49,58,62-65,67,71-72H,4-6,8-9,11-15,17-18,20,22-23,26,28-29,31,33-36,38-39,41-45,47-48,50-57H2,1-3H3,(H,73,74)/b10-7-,19-16-,24-21-,27-25-,32-30-,40-37-,49-46- |
| InChIKey | PZALBQBBJDYWQJ-HJRXVJLHNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OCC(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)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |