| SpectraBase Compound ID | HWF73MOZ1Lo |
|---|---|
| InChI | InChI=1S/C69H114O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,31,33-34,39,42,48,51,60,64-67,69,73-74H,4-6,8-9,11-15,17,20,22-24,26,29-30,32,35-38,40-41,43-47,49-50,52-59H2,1-3H3,(H,75,76)/b10-7-,19-16-,21-18-,28-25-,33-31-,34-27-,42-39-,51-48- |
| InChIKey | PYAABJDSOBMWGR-VBIYUHTMNA-N |
| Mol Weight | 1135.7 g/mol |
| Molecular Formula | C69H114O12 |
| Exact Mass | 1134.831029 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6zhvGAmuY7d |
|---|---|
| Name | ADGGA 22:6_18:2_20:0 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1134.831029099 u |
| Formula | C69H114O12 |
| InChI | InChI=1S/C69H114O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,31,33-34,39,42,48,51,60,64-67,69,73-74H,4-6,8-9,11-15,17,20,22-24,26,29-30,32,35-38,40-41,43-47,49-50,52-59H2,1-3H3,(H,75,76)/b10-7-,19-16-,21-18-,28-25-,33-31-,34-27-,42-39-,51-48- |
| InChIKey | PYAABJDSOBMWGR-VBIYUHTMNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OCC(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)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |