| SpectraBase Spectrum ID |
KMEbi7YJc5d |
| Name |
MGDG O-22:2_21:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
864.705434662 u |
| Formula |
C52H96O9 |
| InChI |
InChI=1S/C52H96O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-58-44-46(45-59-52-51(57)50(56)49(55)47(43-53)61-52)60-48(54)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22,46-47,49-53,55-57H,3-10,12,14-16,18,21,23-45H2,1-2H3/b13-11-,19-17-,22-20- |
| InChIKey |
INCLGXQRAXEZAH-MBDPHOHUNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCCCCCC\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 |
