| SpectraBase Compound ID | ByAf6oMpSD2 |
|---|---|
| InChI | InChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(30-17(24)10-8-6-4-2)13-29-21-20(27)19(26)18(25)15(11-22)31-21/h14-15,18-22,25-27H,3-13H2,1-2H3 |
| InChIKey | XNVQCRIBXRDGBG-UHFFFAOYNA-N |
| Mol Weight | 450.5 g/mol |
| Molecular Formula | C21H38O10 |
| Exact Mass | 450.246497 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9qOO11KVcPR |
|---|---|
| Name | MGDG 6:0_6:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.246497414 u |
| Formula | C21H38O10 |
| InChI | InChI=1S/C21H38O10/c1-3-5-7-9-16(23)28-12-14(30-17(24)10-8-6-4-2)13-29-21-20(27)19(26)18(25)15(11-22)31-21/h14-15,18-22,25-27H,3-13H2,1-2H3 |
| InChIKey | XNVQCRIBXRDGBG-UHFFFAOYNA-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 | CCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |