| SpectraBase Spectrum ID |
4dj9QbhrsrC |
| Name |
MGDG 5:0_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
654.434298186 u |
| Formula |
C36H62O10 |
| InChI |
InChI=1S/C36H62O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-32(39)45-29(27-43-31(38)24-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h9-10,12-13,15-16,29-30,33-37,40-42H,3-8,11,14,17-28H2,1-2H3/b10-9-,13-12-,16-15- |
| InChIKey |
PIKUPKBIYRYKCG-YOILPLPUNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
