| SpectraBase Spectrum ID |
CEhzL2BtukS |
| Name |
MGDG O-21:2_5:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
628.455033632 u |
| Formula |
C35H64O9 |
| InChI |
InChI=1S/C35H64O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-41-27-29(43-31(37)24-6-4-2)28-42-35-34(40)33(39)32(38)30(26-36)44-35/h10-11,13-14,29-30,32-36,38-40H,3-9,12,15-28H2,1-2H3/b11-10-,14-13- |
| InChIKey |
AIGCRKWCXQORDO-XVTLYKPTNA-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+Na]+ |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
