| SpectraBase Spectrum ID |
4xuxWhXqWhY |
| Name |
MGDG 13:1_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
708.481248380 u |
| Formula |
C40H68O10 |
| InChI |
InChI=1S/C40H68O10/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(43)49-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)31-47-35(42)28-26-24-22-20-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,33-34,37-41,44-46H,3-4,6,9,12,14-15,18-32H2,1-2H3/b7-5-,10-8-,13-11-,17-16- |
| InChIKey |
CQBQNRPUODADJO-FALJLNFXNA-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 |
CCC\C=C/CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
