| SpectraBase Spectrum ID |
JCx69oveK5H |
| Name |
DGDG 4:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
720.393221217 u |
| Formula |
C35H60O15 |
| InChI |
InChI=1S/C35H60O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-27(38)48-23(20-45-26(37)17-4-2)21-46-34-33(44)31(42)29(40)25(50-34)22-47-35-32(43)30(41)28(39)24(19-36)49-35/h6-7,9-10,23-25,28-36,39-44H,3-5,8,11-22H2,1-2H3/b7-6-,10-9- |
| InChIKey |
CIUGTCRGVKUJOL-HZJYTTRNNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
