| SpectraBase Compound ID | 4VjhfPdE5Un |
|---|---|
| InChI | InChI=1S/C63H98O12/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3/h7-8,10-12,15-17,19-21,24-26,28-29,31,35,41,44,54,58-61,63,67-68H,4-6,9,13-14,18,22-23,27,30,32-34,36-40,42-43,45-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,26-25-,29-28-,35-31-,44-41- |
| InChIKey | UGSARUOBJXVAPT-JHGDKDRINA-N |
| Mol Weight | 1047.5 g/mol |
| Molecular Formula | C63H98O12 |
| Exact Mass | 1046.705829 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JRaoppJ95ap |
|---|---|
| Name | ADGGA 16:2_16:4_22:4 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1046.705828584 u |
| Formula | C63H98O12 |
| InChI | InChI=1S/C63H98O12/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3/h7-8,10-12,15-17,19-21,24-26,28-29,31,35,41,44,54,58-61,63,67-68H,4-6,9,13-14,18,22-23,27,30,32-34,36-40,42-43,45-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,26-25-,29-28-,35-31-,44-41- |
| InChIKey | UGSARUOBJXVAPT-JHGDKDRINA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |