| SpectraBase Spectrum ID |
FEQmBNSDi9P |
| Name |
DGGA 13:1_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl glucuronide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
748.476162999 u |
| Formula |
C42H68O11 |
| InChI |
InChI=1S/C42H68O11/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(43)50-32-34(33-51-42-39(47)37(45)38(46)40(53-42)41(48)49)52-36(44)31-29-27-25-22-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,34,37-40,42,45-47H,3-4,6,9,12,14-15,18,21-33H2,1-2H3,(H,48,49)/b7-5-,10-8-,13-11-,17-16-,20-19- |
| InChIKey |
KQCNHEGVORLMNF-VEXKFZTGNA-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 |
CCC\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 |
