| SpectraBase Spectrum ID |
8KY26zi78Xo |
| Name |
DGGA 20:1_24:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
906.679613836 u |
| Formula |
C53H94O11 |
| InChI |
InChI=1S/C53H94O11/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-46(54)61-43-45(44-62-53-50(58)48(56)49(57)51(64-53)52(59)60)63-47(55)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,45,48-51,53,56-58H,3-14,16,19,23-44H2,1-2H3,(H,59,60)/b17-15-,20-18-,22-21- |
| InChIKey |
RGKBOHNEBOKVBN-ZAFPMACDNA-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)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
