| SpectraBase Compound ID | 51mXWMsaIdS |
|---|---|
| InChI | InChI=1S/C75H110O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(76)83-64-66(85-68(77)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-84-75-73(71(80)70(79)72(87-75)74(81)82)86-69(78)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,34-39,43-48,52,55,66,70-73,75,79-80H,4-6,13-15,22-24,31-33,40-42,49-51,53-54,56-65H2,1-3H3,(H,81,82)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52- |
| InChIKey | ILIJGTZCBBROMU-PDKWAZOHNA-N |
| Mol Weight | 1203.7 g/mol |
| Molecular Formula | C75H110O12 |
| Exact Mass | 1202.799729 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4JdjXDIDYSu |
|---|---|
| Name | ADGGA 22:5_22:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1202.799728970 u |
| Formula | C75H110O12 |
| InChI | InChI=1S/C75H110O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(76)83-64-66(85-68(77)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-84-75-73(71(80)70(79)72(87-75)74(81)82)86-69(78)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-30,34-39,43-48,52,55,66,70-73,75,79-80H,4-6,13-15,22-24,31-33,40-42,49-51,53-54,56-65H2,1-3H3,(H,81,82)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52- |
| InChIKey | ILIJGTZCBBROMU-PDKWAZOHNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)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 |