| SpectraBase Spectrum ID |
Hapgq14wtVn |
| Name |
MGDG O-28:3_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
944.768034920 u |
| Formula |
C58H104O9 |
| InChI |
InChI=1S/C58H104O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-64-50-52(51-65-58-57(63)56(62)55(61)53(49-59)67-58)66-54(60)47-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,25-26,52-53,55-59,61-63H,3-13,18-19,24,27-51H2,1-2H3/b16-14-,17-15-,22-20-,23-21-,26-25- |
| InChIKey |
RQGZDXQVJJEPSE-JEFOLWGBNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
