| SpectraBase Compound ID | 4Q0wLQzxxrw |
|---|---|
| InChI | InChI=1S/C36H66O10/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(39)45-29(27-43-31(38)24-22-20-18-12-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h13-14,29-30,33-37,40-42H,3-12,15-28H2,1-2H3/b14-13- |
| InChIKey | XDVRUDRRAKBKRD-YPKPFQOONA-N |
| Mol Weight | 658.9 g/mol |
| Molecular Formula | C36H66O10 |
| Exact Mass | 658.465598 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Sdk68lk498 |
|---|---|
| Name | MGDG 11:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 658.465598315 u |
| Formula | C36H66O10 |
| InChI | InChI=1S/C36H66O10/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(39)45-29(27-43-31(38)24-22-20-18-12-10-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h13-14,29-30,33-37,40-42H,3-12,15-28H2,1-2H3/b14-13- |
| InChIKey | XDVRUDRRAKBKRD-YPKPFQOONA-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 | CCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |