| SpectraBase Spectrum ID |
BhD0Z9Csr25 |
| Name |
MGDG O-20:5_3:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
580.361133245 u |
| Formula |
C32H52O9 |
| InChI |
InChI=1S/C32H52O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-24-26(40-28(34)4-2)25-39-32-31(37)30(36)29(35)27(23-33)41-32/h5-6,8-9,11-12,14-15,17-18,26-27,29-33,35-37H,3-4,7,10,13,16,19-25H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- |
| InChIKey |
JIJRGMOHQHFIBW-AAQCHOMXNA-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+NH4]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
