| SpectraBase Spectrum ID |
5fWDbjD7sqM |
| Name |
ADGGA 20:3_18:5_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Acyl diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1104.784078906 u |
| Formula |
C67H108O12 |
| InChI |
InChI=1S/C67H108O12/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(68)75-56-58(77-60(69)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)57-76-67-65(63(72)62(71)64(79-67)66(73)74)78-61(70)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-29,32,39,42,48,51,58,62-65,67,71-72H,4-7,10,13-16,19,22-24,30-31,33-38,40-41,43-47,49-50,52-57H2,1-3H3,(H,73,74)/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,32-27-,42-39-,51-48- |
| InChIKey |
CDVRTYWMLPCVLZ-SBVRIUKQNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)C(O)=O)OC(=O)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 |
