| SpectraBase Spectrum ID |
7rrmLwmQN9Q |
| Name |
DGDG O-18:3_26:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1036.742608015 u |
| Formula |
C59H104O14 |
| InChI |
InChI=1S/C59H104O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-51(61)71-48(45-68-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2)46-69-58-57(67)55(65)53(63)50(73-58)47-70-59-56(66)54(64)52(62)49(44-60)72-59/h6,8,12,14-15,17-18,20-22,48-50,52-60,62-67H,3-5,7,9-11,13,16,19,23-47H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,22-21- |
| InChIKey |
KCMUPGPAAXAYRF-QFLPHEOCNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\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 |
