| SpectraBase Spectrum ID |
48nDkh7vnwP |
| Name |
DGDG O-28:7_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1070.726957950 u |
| Formula |
C62H102O14 |
| InChI |
InChI=1S/C62H102O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-71-48-51(74-54(64)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2)49-72-61-60(70)58(68)56(66)53(76-61)50-73-62-59(69)57(67)55(65)52(47-63)75-62/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34,51-53,55-63,65-70H,3-4,6,8-10,12,15,18,21,24,27,30,33,35-50H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,29-28-,31-20-,34-32- |
| InChIKey |
PUIBMYAFSABSMW-RTLBEWQYNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\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 |
