| SpectraBase Compound ID | 128BKCHiYen |
|---|---|
| InChI | InChI=1S/C71H102O12/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(74)82-69-67(76)66(75)68(70(77)78)83-71(69)80-61-62(81-64(73)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)60-79-63(72)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-37,39-41,44-46,48-50,53,62,66-69,71,75-76H,4-6,13-15,22-24,31,33-34,38,42-43,47,51-52,54-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-,49-46-,53-50- |
| InChIKey | KJVLFLYVOAMSGF-JBKGOFQVNA-N |
| Mol Weight | 1147.6 g/mol |
| Molecular Formula | C71H102O12 |
| Exact Mass | 1146.737129 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9cu8m3sYPXf |
|---|---|
| Name | ADGGA 22:6_20:5_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1146.737128712 u |
| Formula | C71H102O12 |
| InChI | InChI=1S/C71H102O12/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(74)82-69-67(76)66(75)68(70(77)78)83-71(69)80-61-62(81-64(73)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)60-79-63(72)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32,35-37,39-41,44-46,48-50,53,62,66-69,71,75-76H,4-6,13-15,22-24,31,33-34,38,42-43,47,51-52,54-61H2,1-3H3,(H,77,78)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,40-37-,44-41-,48-45-,49-46-,53-50- |
| InChIKey | KJVLFLYVOAMSGF-JBKGOFQVNA-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/CCCC(=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)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 |