| SpectraBase Compound ID | 4C2C6MZeagr |
|---|---|
| InChI | InChI=1S/C73H116O12/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(74)81-62-64(83-66(75)60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-39-35-30-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,30,33,36,39,41,43-44,49-50,52-53,64,68-71,73,77-78H,4-6,8,11,13-15,17,20,22-24,26,29,31-32,34-35,37-38,40,42,45-48,51,54-63H2,1-3H3,(H,79,80)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,36-33-,43-39-,44-41-,52-49-,53-50- |
| InChIKey | PKYRRFIMRZKOHU-PACZBDDJNA-N |
| Mol Weight | 1185.7 g/mol |
| Molecular Formula | C73H116O12 |
| Exact Mass | 1184.846679 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5YCP8tH3ce6 |
|---|---|
| Name | ADGGA 20:5_22:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1184.846679163 u |
| Formula | C73H116O12 |
| InChI | InChI=1S/C73H116O12/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(74)81-62-64(83-66(75)60-57-54-51-48-45-42-40-37-34-32-29-26-23-20-17-14-11-8-5-2)63-82-73-71(69(78)68(77)70(85-73)72(79)80)84-67(76)61-58-55-52-49-46-43-39-35-30-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,30,33,36,39,41,43-44,49-50,52-53,64,68-71,73,77-78H,4-6,8,11,13-15,17,20,22-24,26,29,31-32,34-35,37-38,40,42,45-48,51,54-63H2,1-3H3,(H,79,80)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,36-33-,43-39-,44-41-,52-49-,53-50- |
| InChIKey | PKYRRFIMRZKOHU-PACZBDDJNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCC\C=C/C\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 |