| SpectraBase Spectrum ID |
6WH0totmarX |
| Name |
MGDG O-20:2_24:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
868.642834405 u |
| Formula |
C53H88O9 |
| InChI |
InChI=1S/C53H88O9/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/h5,7,11-14,17-20,23-24,26,28,32,34,47-48,50-54,56-58H,3-4,6,8-10,15-16,21-22,25,27,29-31,33,35-46H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,34-32- |
| InChIKey |
YNRLLHCHWXIWJX-LPWJTLGVNA-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+HCOO]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
