| SpectraBase Spectrum ID |
CZL6uHpuAWg |
| Name |
DGGA 17:2_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
832.570063385 u |
| Formula |
C48H80O11 |
| InChI |
InChI=1S/C48H80O11/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(49)56-38-40(39-57-48-45(53)43(51)44(52)46(59-48)47(54)55)58-42(50)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,40,43-46,48,51-53H,3-9,14-15,20,23-39H2,1-2H3,(H,54,55)/b12-10-,13-11-,18-16-,19-17-,22-21- |
| InChIKey |
XAUHGXOPTHDLMW-RBTJOWTONA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC1OC(C(O)C(O)C1O)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
