| SpectraBase Compound ID | 2UcBXtcsUwP |
|---|---|
| InChI | InChI=1S/C47H88O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,40-41,44-48,51-53H,3-13,15,17-39H2,1-2H3/b16-14- |
| InChIKey | YBIZQNVCUKPGIV-PEZBUJJGNA-N |
| Mol Weight | 813.2 g/mol |
| Molecular Formula | C47H88O10 |
| Exact Mass | 812.637749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DoyXaWQheBY |
|---|---|
| Name | MGDG 22:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 812.637749024 u |
| Formula | C47H88O10 |
| InChI | InChI=1S/C47H88O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,40-41,44-48,51-53H,3-13,15,17-39H2,1-2H3/b16-14- |
| InChIKey | YBIZQNVCUKPGIV-PEZBUJJGNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=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 |