| SpectraBase Spectrum ID |
Ed0XD62nEkd |
| Name |
DGGA 20:3_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.538763256 u |
| Formula |
C49H76O11 |
| InChI |
InChI=1S/C49H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)57-39-41(40-58-49-46(54)44(52)45(53)47(60-49)48(55)56)59-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,29,31,41,44-47,49,52-54H,3-4,9-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29- |
| InChIKey |
XYPZWBHOYOTRIV-JNSWMCBMNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCC\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 |
