| SpectraBase Spectrum ID |
EF4KRgq6Dtr |
| Name |
DGDG O-13:1_25:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
960.711307886 u |
| Formula |
C53H100O14 |
| InChI |
InChI=1S/C53H100O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-45(55)65-42(39-62-37-35-33-31-29-27-14-12-10-8-6-4-2)40-63-52-51(61)49(59)47(57)44(67-52)41-64-53-50(60)48(58)46(56)43(38-54)66-53/h8,10,42-44,46-54,56-61H,3-7,9,11-41H2,1-2H3/b10-8- |
| InChIKey |
CXQPLLAAPFKGQJ-NTMALXAHNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)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 |
