| SpectraBase Spectrum ID |
IOOyOAfeWmb |
| Name |
MGDG 5:0_21:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Monogalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
642.434298186 u |
| Formula |
C35H62O10 |
| InChI |
InChI=1S/C35H62O10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(38)44-28(26-42-30(37)23-6-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h10-11,13-14,28-29,32-36,39-41H,3-9,12,15-27H2,1-2H3/b11-10-,14-13- |
| InChIKey |
ACPYQDPLNFPQBY-XVTLYKPTNA-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+HCOO]- |
| SMILES |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
