| SpectraBase Compound ID | IUTelJ3JBLC |
|---|---|
| InChI | InChI=1S/C63H94O12/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-34-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,33,35-37,42-43,45-46,54,58-61,63,67-68H,4-6,9,12-14,21-23,27,31-32,34,38-41,44,47-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,37-35-,45-42-,46-43- |
| InChIKey | YZWIPLTVSFCJNB-GOIRQDBRNA-N |
| Mol Weight | 1043.4 g/mol |
| Molecular Formula | C63H94O12 |
| Exact Mass | 1042.674528 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1SIUqjwnEdl |
|---|---|
| Name | ADGGA 22:6_14:1_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1042.674528455 u |
| Formula | C63H94O12 |
| InChI | InChI=1S/C63H94O12/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-38-34-21-18-15-12-9-6-3)52-71-55(64)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,33,35-37,42-43,45-46,54,58-61,63,67-68H,4-6,9,12-14,21-23,27,31-32,34,38-41,44,47-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,37-35-,45-42-,46-43- |
| InChIKey | YZWIPLTVSFCJNB-GOIRQDBRNA-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 | CCCC\C=C/CCCCCCCC(=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)C\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 |