| SpectraBase Spectrum ID |
vBRQUc9gPw |
| Name |
DGDG O-22:5_21:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1022.726957950 u |
| Formula |
C58H102O14 |
| InChI |
InChI=1S/C58H102O14/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-67-44-47(70-50(60)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2)45-68-57-56(66)54(64)52(62)49(72-57)46-69-58-55(65)53(63)51(61)48(43-59)71-58/h5,7,11,13,17,19,23-24,28,30,47-49,51-59,61-66H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-46H2,1-2H3/b7-5-,13-11-,19-17-,24-23-,30-28- |
| InChIKey |
LXSKLIKNMFDDFW-NGTXZCFPNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
