| SpectraBase Spectrum ID |
5bMieMFfRWO |
| Name |
DGGA 20:3_26:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
926.648313707 u |
| Formula |
C55H90O11 |
| InChI |
InChI=1S/C55H90O11/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-48(56)63-45-47(46-64-55-52(60)50(58)51(59)53(66-55)54(61)62)65-49(57)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,47,50-53,55,58-60H,3-4,9-10,15-16,21,24-46H2,1-2H3,(H,61,62)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22- |
| InChIKey |
VBJJYKZKZLDNFU-VNFIBVKGNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCCCCCC\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 |
