| SpectraBase Spectrum ID |
Kb6Lvx2AZfR |
| Name |
DGDG O-21:2_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1024.742608015 u |
| Formula |
C58H104O14 |
| InChI |
InChI=1S/C58H104O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(60)70-47(44-67-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)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/h11,13-14,16-17,19-20,22,47-49,51-59,61-66H,3-10,12,15,18,21,23-46H2,1-2H3/b13-11-,16-14-,19-17-,22-20- |
| InChIKey |
TXQIELRMYBEKFZ-OORQJPOANA-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+HCOO]- |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
