| SpectraBase Spectrum ID |
1S0qWfwaOcR |
| Name |
DGDG O-28:3_17:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1050.758258079 u |
| Formula |
C60H106O14 |
| InChI |
InChI=1S/C60H106O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-69-46-49(72-52(62)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2)47-70-59-58(68)56(66)54(64)51(74-59)48-71-60-57(67)55(65)53(63)50(45-61)73-60/h10,12,15-18,20-21,23-24,49-51,53-61,63-68H,3-9,11,13-14,19,22,25-48H2,1-2H3/b12-10-,17-15-,18-16-,21-20-,24-23- |
| InChIKey |
BIQHXZOHQBLUMC-ZKUULIQHNA-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+Na]+ |
| SMILES |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
