| SpectraBase Spectrum ID |
47KIQ0DbjWi |
| Name |
DGGA 13:1_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
778.523113192 u |
| Formula |
C44H74O11 |
| InChI |
InChI=1S/C44H74O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-37(45)52-34-36(35-53-44-41(49)39(47)40(48)42(55-44)43(50)51)54-38(46)33-31-29-27-24-14-12-10-8-6-4-2/h8,10-11,13,16-17,19-20,36,39-42,44,47-49H,3-7,9,12,14-15,18,21-35H2,1-2H3,(H,50,51)/b10-8-,13-11-,17-16-,20-19- |
| InChIKey |
KVOPWXHWIIXNAH-UUIOPBDPNA-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/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
