| SpectraBase Spectrum ID |
I60Ts2SEazp |
| Name |
DGGA 21:1_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
834.585713449 u |
| Formula |
C48H82O11 |
| InChI |
InChI=1S/C48H82O11/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(50)58-40(39-57-48-45(53)43(51)44(52)46(59-48)47(54)55)38-56-41(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-20,22,40,43-46,48,51-53H,3-5,7,9-11,13,15-17,21,23-39H2,1-2H3,(H,54,55)/b8-6-,14-12-,20-19-,22-18- |
| InChIKey |
NMDFSNRXJISWLF-WFKGVDHLNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCCC\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 |
