| SpectraBase Spectrum ID |
KK6iLIbfRwS |
| Name |
DGGA 13:0_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
768.538763256 u |
| Formula |
C43H76O11 |
| InChI |
InChI=1S/C43H76O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-36(44)51-33-35(34-52-43-40(48)38(46)39(47)41(54-43)42(49)50)53-37(45)32-30-28-26-23-14-12-10-8-6-4-2/h13,15,17-18,35,38-41,43,46-48H,3-12,14,16,19-34H2,1-2H3,(H,49,50)/b15-13-,18-17- |
| InChIKey |
FJGXFOJUSDUKIK-SAYPXFITNA-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 |
CCCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
