| SpectraBase Compound ID | 8cTvkC6Dfcs |
|---|---|
| InChI | InChI=1S/C71H118O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,33,35-36,41,44,50,53,62,66-69,71,75-76H,4-7,9-10,12-16,19,22-25,28,30-32,34,37-40,42-43,45-49,51-52,54-61H2,1-3H3,(H,77,78)/b11-8-,20-17-,21-18-,29-26-,35-33-,36-27-,44-41-,53-50- |
| InChIKey | PWQMALHBUVRFRT-PHYNABACNA-N |
| Mol Weight | 1163.7 g/mol |
| Molecular Formula | C71H118O12 |
| Exact Mass | 1162.862329 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6urvuI0CDM4 |
|---|---|
| Name | ADGGA 22:6_18:2_22:0 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1162.862329228 u |
| Formula | C71H118O12 |
| InChI | InChI=1S/C71H118O12/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(72)79-60-62(81-64(73)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3)61-80-71-69(67(76)66(75)68(83-71)70(77)78)82-65(74)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,33,35-36,41,44,50,53,62,66-69,71,75-76H,4-7,9-10,12-16,19,22-25,28,30-32,34,37-40,42-43,45-49,51-52,54-61H2,1-3H3,(H,77,78)/b11-8-,20-17-,21-18-,29-26-,35-33-,36-27-,44-41-,53-50- |
| InChIKey | PWQMALHBUVRFRT-PHYNABACNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=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/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |