| SpectraBase Spectrum ID |
GY6gHGME9tx |
| Name |
DGGA 23:0_24:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
950.742214093 u |
| Formula |
C56H102O11 |
| InChI |
InChI=1S/C56H102O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-49(57)64-46-48(47-65-56-53(61)51(59)52(60)54(67-56)55(62)63)66-50(58)45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,48,51-54,56,59-61H,3-14,16,18-20,22,24-47H2,1-2H3,(H,62,63)/b17-15-,23-21- |
| InChIKey |
XHNDGVJGJXNFIA-IUFKAHDJNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=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 |
