| SpectraBase Spectrum ID |
B84bPXX3CzF |
| Name |
DGGA 19:2_22:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
856.570063385 u |
| Formula |
C50H80O11 |
| InChI |
InChI=1S/C50H80O11/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-43(51)58-40-42(41-59-50-47(55)45(53)46(54)48(61-50)49(56)57)60-44(52)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26,28,42,45-48,50,53-55H,3-4,6,8-10,12,15,18,21,25,27,29-41H2,1-2H3,(H,56,57)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,28-26- |
| InChIKey |
BSAZEIBSRIQTAW-JUEHUOMUNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCC\C=C/C\C=C/C\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 |
