| SpectraBase Spectrum ID |
AFF7S0F8ABe |
| Name |
MGDG O-20:2_24:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
876.705434662 u |
| Formula |
C53H96O9 |
| InChI |
InChI=1S/C53H96O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(55)61-47(46-60-53-52(58)51(57)50(56)48(44-54)62-53)45-59-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23,47-48,50-54,56-58H,3-11,13,16,19,22,24-46H2,1-2H3/b14-12-,17-15-,20-18-,23-21- |
| InChIKey |
LBHMVEXAYFRSGI-YZZGWLFINA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
