| SpectraBase Compound ID | DFcDSTx0tzS |
|---|---|
| InChI | InChI=1S/C65H106O12/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-39-18-15-12-9-6-3)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,30,32,36,38,44,47,56,60-63,65,69-70H,4-7,9-10,12-15,18,21-22,27-29,31,33-35,37,39-43,45-46,48-55H2,1-3H3,(H,71,72)/b11-8-,19-16-,20-17-,25-23-,26-24-,32-30-,38-36-,47-44- |
| InChIKey | ISEGUXUAFSBZTL-COGJUFCZNA-N |
| Mol Weight | 1079.6 g/mol |
| Molecular Formula | C65H106O12 |
| Exact Mass | 1078.768429 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bo8IEbBSaHs |
|---|---|
| Name | ADGGA 22:6_12:0_22:2 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1078.768428841 u |
| Formula | C65H106O12 |
| InChI | InChI=1S/C65H106O12/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-42-45-48-51-57(66)73-54-56(75-58(67)52-49-46-43-39-18-15-12-9-6-3)55-74-65-63(61(70)60(69)62(77-65)64(71)72)76-59(68)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,30,32,36,38,44,47,56,60-63,65,69-70H,4-7,9-10,12-15,18,21-22,27-29,31,33-35,37,39-43,45-46,48-55H2,1-3H3,(H,71,72)/b11-8-,19-16-,20-17-,25-23-,26-24-,32-30-,38-36-,47-44- |
| InChIKey | ISEGUXUAFSBZTL-COGJUFCZNA-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 | CCCCCCCCCCCC(=O)OC(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)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |