| SpectraBase Spectrum ID |
nddlSfXPgy |
| Name |
DGGA 21:1_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
862.617013578 u |
| Formula |
C50H86O11 |
| InChI |
InChI=1S/C50H86O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(52)60-42(41-59-50-47(55)45(53)46(54)48(61-50)49(56)57)40-58-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,42,45-48,50,53-55H,3-5,7,9-11,13,15-17,22-41H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-,21-19- |
| InChIKey |
GXLSISOQUIJRAQ-RSCSKNAVNA-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)CCCCCCCCC\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 |
