| SpectraBase Spectrum ID |
DmGcaSjXUXp |
| Name |
MGDG 24:1_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
906.715999346 u |
| Formula |
C54H98O10 |
| InChI |
InChI=1S/C54H98O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-49(56)61-45-47(46-62-54-53(60)52(59)51(58)48(44-55)64-54)63-50(57)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h14,16,20-23,47-48,51-55,58-60H,3-13,15,17-19,24-46H2,1-2H3/b16-14-,22-20-,23-21- |
| InChIKey |
KHKWRXZPBJVRNC-UQNIBARNNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(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 |
