| SpectraBase Spectrum ID |
BRCabLTR6CI |
| Name |
MGDG O-22:5_17:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.580234147 u |
| Formula |
C48H80O9 |
| InChI |
InChI=1S/C48H80O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54-40-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)56-44(50)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24,26,42-43,45-49,51-53H,3-4,6,8-9,14-15,20,23,25,27-41H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-24- |
| InChIKey |
KMRWASOAYNDAOE-YVULLBGUNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
