| SpectraBase Compound ID | 6DfMDfyMuK |
|---|---|
| InChI | InChI=1S/C50H94O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h14,16,43-44,47-51,54-56H,3-13,15,17-42H2,1-2H3/b16-14- |
| InChIKey | XSLQMICVROCMCI-PEZBUJJGNA-N |
| Mol Weight | 855.3 g/mol |
| Molecular Formula | C50H94O10 |
| Exact Mass | 854.684699 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4XQ4W7jsj8n |
|---|---|
| Name | MGDG 25:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 854.684699217 u |
| Formula | C50H94O10 |
| InChI | InChI=1S/C50H94O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h14,16,43-44,47-51,54-56H,3-13,15,17-42H2,1-2H3/b16-14- |
| InChIKey | XSLQMICVROCMCI-PEZBUJJGNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |