| SpectraBase Spectrum ID |
EvWs31kb7p6 |
| Name |
MGDG O-20:5_26:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.658484469 u |
| Formula |
C55H90O9 |
| InChI |
InChI=1S/C55H90O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(57)63-49(48-62-55-54(60)53(59)52(58)50(46-56)64-55)47-61-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,29,31,35,37,49-50,52-56,58-60H,3-4,9-10,15-16,21-22,25-28,30,32-34,36,38-48H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,31-29-,37-35- |
| InChIKey |
BPBPTLWVKZRGJC-FCUGPRBDNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)OC(COCCCC\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 |
