| SpectraBase Compound ID | EWv4TishSqq |
|---|---|
| InChI | InChI=1S/C63H98O12/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-26,28-29,31,34,40,43,54,58-61,63,67-68H,4-6,9,13-14,18,22-23,27,30,32-33,35-39,41-42,44-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,26-25-,29-28-,34-31-,43-40- |
| InChIKey | SDCAQYDRCIJUBU-DHFDJYERNA-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 | FKBelNG3sKg |
|---|---|
| Name | ADGGA 22:4_16:2_16:4 |
| 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/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-26,28-29,31,34,40,43,54,58-61,63,67-68H,4-6,9,13-14,18,22-23,27,30,32-33,35-39,41-42,44-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,26-25-,29-28-,34-31-,43-40- |
| InChIKey | SDCAQYDRCIJUBU-DHFDJYERNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O)COC(=O)CC\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 |