| SpectraBase Compound ID | oGmhVBV7q6 |
|---|---|
| InChI | InChI=1S/C37H68O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(40)46-31(28-44-30(2)39)29-45-37-36(43)35(42)34(41)32(27-38)47-37/h12-13,31-32,34-38,41-43H,3-11,14-29H2,1-2H3/b13-12- |
| InChIKey | YZVHLTSMERQEJN-SEYXRHQNNA-N |
| Mol Weight | 672.9 g/mol |
| Molecular Formula | C37H68O10 |
| Exact Mass | 672.481248 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KwcOuCD7kyv |
|---|---|
| Name | MGDG 2:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 672.481248380 u |
| Formula | C37H68O10 |
| InChI | InChI=1S/C37H68O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(40)46-31(28-44-30(2)39)29-45-37-36(43)35(42)34(41)32(27-38)47-37/h12-13,31-32,34-38,41-43H,3-11,14-29H2,1-2H3/b13-12- |
| InChIKey | YZVHLTSMERQEJN-SEYXRHQNNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |