| SpectraBase Spectrum ID |
AgUtKEDCMiA |
| Name |
DGDG O-18:1_13:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
860.586107371 u |
| Formula |
C46H84O14 |
| InChI |
InChI=1S/C46H84O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-55-32-35(58-38(48)29-27-25-23-21-14-12-10-8-6-4-2)33-56-45-44(54)42(52)40(50)37(60-45)34-57-46-43(53)41(51)39(49)36(31-47)59-46/h8,10,16-17,35-37,39-47,49-54H,3-7,9,11-15,18-34H2,1-2H3/b10-8-,17-16- |
| InChIKey |
YWWQRRRUIWBAOA-YQPLWNAZNA-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+CH3COO]- |
| SMILES |
CCCCCCCC\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
