| SpectraBase Spectrum ID |
23eLN7FbZMD |
| Name |
DGDG O-18:1_21:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
974.726957950 u |
| Formula |
C54H102O14 |
| InChI |
InChI=1S/C54H102O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-46(56)66-43(40-63-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)41-64-53-52(62)50(60)48(58)45(68-53)42-65-54-51(61)49(59)47(57)44(39-55)67-54/h18,20,43-45,47-55,57-62H,3-17,19,21-42H2,1-2H3/b20-18- |
| InChIKey |
MVTRMKANYUQVPI-ZZEZOPTANA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)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 |
