| SpectraBase Compound ID | DN5hj4yNei2 |
|---|---|
| InChI | InChI=1S/C50H94O9/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-56-42-44(43-57-50-49(55)48(54)47(53)45(41-51)59-50)58-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18-21,44-45,47-51,53-55H,3-17,22-43H2,1-2H3/b20-18-,21-19- |
| InChIKey | SFORUHWKVGQRJL-AUYXYSRINA-N |
| Mol Weight | 839.3 g/mol |
| Molecular Formula | C50H94O9 |
| Exact Mass | 838.689785 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EokdbJal5cn |
|---|---|
| Name | MGDG O-21:1_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 838.689784598 u |
| Formula | C50H94O9 |
| InChI | InChI=1S/C50H94O9/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-56-42-44(43-57-50-49(55)48(54)47(53)45(41-51)59-50)58-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18-21,44-45,47-51,53-55H,3-17,22-43H2,1-2H3/b20-18-,21-19- |
| InChIKey | SFORUHWKVGQRJL-AUYXYSRINA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |