| SpectraBase Compound ID | 8tQytFcThf0 |
|---|---|
| InChI | InChI=1S/C65H100O12/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(68)76-63-61(70)60(69)62(64(71)72)77-65(63)74-55-56(75-58(67)52-49-46-43-40-36-21-18-15-12-9-6-3)54-73-57(66)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29,31-32,34-35,38-39,42,44,47,56,60-63,65,69-70H,4-6,9,12-15,18,21-23,28,30,33,36-37,40-41,43,45-46,48-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,47-44- |
| InChIKey | QRYOHDSQESLZCR-IJPIQVAPNA-N |
| Mol Weight | 1073.5 g/mol |
| Molecular Formula | C65H100O12 |
| Exact Mass | 1072.721479 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LRu0f1ELqph |
|---|---|
| Name | ADGGA 22:6_14:0_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1072.721478648 u |
| Formula | C65H100O12 |
| InChI | InChI=1S/C65H100O12/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(68)76-63-61(70)60(69)62(64(71)72)77-65(63)74-55-56(75-58(67)52-49-46-43-40-36-21-18-15-12-9-6-3)54-73-57(66)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29,31-32,34-35,38-39,42,44,47,56,60-63,65,69-70H,4-6,9,12-15,18,21-23,28,30,33,36-37,40-41,43,45-46,48-55H2,1-3H3,(H,71,72)/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,47-44- |
| InChIKey | QRYOHDSQESLZCR-IJPIQVAPNA-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 | CCCCCCCCCCCCCC(=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)CCC\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 |