| SpectraBase Compound ID | 5lgoHC2SUMi |
|---|---|
| InChI | InChI=1S/C63H98O12/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-34-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-37-18-15-12-9-6-3)52-71-55(64)49-46-43-40-38-35-33-31-29-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,28,30-31,33-34,36,38,40,54,58-61,63,67-68H,4-6,9,12-15,18,21-22,27,29,32,35,37,39,41-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,30-28-,33-31-,36-34-,40-38- |
| InChIKey | IPOYSQZCXKELCL-VDAUTXNMNA-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 | C8qRopVp4aM |
|---|---|
| Name | ADGGA 22:5_12:0_20:5 |
| 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/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-34-36-39-42-45-48-51-57(66)74-61-59(68)58(67)60(62(69)70)75-63(61)72-53-54(73-56(65)50-47-44-41-37-18-15-12-9-6-3)52-71-55(64)49-46-43-40-38-35-33-31-29-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,28,30-31,33-34,36,38,40,54,58-61,63,67-68H,4-6,9,12-15,18,21-22,27,29,32,35,37,39,41-53H2,1-3H3,(H,69,70)/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,30-28-,33-31-,36-34-,40-38- |
| InChIKey | IPOYSQZCXKELCL-VDAUTXNMNA-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)CCCCC\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 |