| SpectraBase Spectrum ID |
1bJBseyyAjS |
| Name |
DGGA 15:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
720.444862870 u |
| Formula |
C40H64O11 |
| InChI |
InChI=1S/C40H64O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(41)48-30-32(31-49-40-37(45)35(43)36(44)38(51-40)39(46)47)50-34(42)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,22,24,32,35-38,40,43-45H,3-4,6,8-10,15-16,18,20-21,23,25-31H2,1-2H3,(H,46,47)/b7-5-,13-11-,14-12-,19-17-,24-22- |
| InChIKey |
DXYXODDTXWMCSH-RQSOFNBQNA-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/CCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1O)C(O)=O)COC(=O)CC\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 |
