| SpectraBase Spectrum ID |
Qb9QwKxgLV |
| Name |
DGGA 14:1_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
762.491813063 u |
| Formula |
C43H70O11 |
| InChI |
InChI=1S/C43H70O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(44)51-33-35(34-52-43-40(48)38(46)39(47)41(54-43)42(49)50)53-37(45)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,35,38-41,43,46-48H,3-4,6,8-9,14-15,18,21-34H2,1-2H3,(H,49,50)/b7-5-,12-10-,13-11-,17-16-,20-19- |
| InChIKey |
CBPXLDSUKDISHA-REJVNYKHNA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CCCCCC\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 |
