| SpectraBase Compound ID | J7yBE4YZQjm |
|---|---|
| InChI | InChI=1S/C59H90O12/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-36-39-42-45-51(60)67-48-50(69-52(61)46-43-40-37-33-18-15-12-9-6-3)49-68-59-57(55(64)54(63)56(71-59)58(65)66)70-53(62)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-24,26-27,29-32,36,38-39,41,50,54-57,59,63-64H,4-6,9,12-15,18,21-22,25,28,33-35,37,40,42-49H2,1-3H3,(H,65,66)/b10-7-,11-8-,19-16-,20-17-,24-23-,27-26-,31-30-,32-29-,39-36-,41-38- |
| InChIKey | KGPDMMDTXVTWRD-JQFUXKNWNA-N |
| Mol Weight | 991.4 g/mol |
| Molecular Formula | C59H90O12 |
| Exact Mass | 990.643228 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 59s8iOFQ9CA |
|---|---|
| Name | ADGGA 16:4_12:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 990.643228326 u |
| Formula | C59H90O12 |
| InChI | InChI=1S/C59H90O12/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-36-39-42-45-51(60)67-48-50(69-52(61)46-43-40-37-33-18-15-12-9-6-3)49-68-59-57(55(64)54(63)56(71-59)58(65)66)70-53(62)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-24,26-27,29-32,36,38-39,41,50,54-57,59,63-64H,4-6,9,12-15,18,21-22,25,28,33-35,37,40,42-49H2,1-3H3,(H,65,66)/b10-7-,11-8-,19-16-,20-17-,24-23-,27-26-,31-30-,32-29-,39-36-,41-38- |
| InChIKey | KGPDMMDTXVTWRD-JQFUXKNWNA-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 | CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |