| SpectraBase Spectrum ID |
LCKsqLaEqHV |
| Name |
DGGA 27:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.679613836 u |
| Formula |
C52H94O11 |
| InChI |
InChI=1S/C52H94O11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(54)62-44(43-61-52-49(57)47(55)48(56)50(63-52)51(58)59)42-60-45(53)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h8,10,14,16,44,47-50,52,55-57H,3-7,9,11-13,15,17-43H2,1-2H3,(H,58,59)/b10-8-,16-14- |
| InChIKey |
VZADVUNRTBBQBL-UDJAPEQQNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
