| SpectraBase Spectrum ID |
1YeB7VqUI2G |
| Name |
DGGA 16:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
740.507463127 u |
| Formula |
C41H72O11 |
| InChI |
InChI=1S/C41H72O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)49-31-33(32-50-41-38(46)36(44)37(45)39(52-41)40(47)48)51-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,13,15,33,36-39,41,44-46H,3-6,8,10-12,14,16-32H2,1-2H3,(H,47,48)/b9-7-,15-13- |
| InChIKey |
XYWQQLNIUWLAHK-IRSNKLEKNA-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 |
CCCCCCCCCCCCCCCC(=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 |
