| SpectraBase Compound ID | 3if80imrliJ |
|---|---|
| InChI | InChI=1S/C46H88O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42(49)55-39(37-53-41(48)34-32-30-28-10-8-6-4-2)38-54-46-45(52)44(51)43(50)40(36-47)56-46/h39-40,43-47,50-52H,3-38H2,1-2H3 |
| InChIKey | VUGPZKOVSHQHQR-UHFFFAOYNA-N |
| Mol Weight | 801.2 g/mol |
| Molecular Formula | C46H88O10 |
| Exact Mass | 800.637749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C63hzO6HMx2 |
|---|---|
| Name | MGDG 10:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 800.637749024 u |
| Formula | C46H88O10 |
| InChI | InChI=1S/C46H88O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42(49)55-39(37-53-41(48)34-32-30-28-10-8-6-4-2)38-54-46-45(52)44(51)43(50)40(36-47)56-46/h39-40,43-47,50-52H,3-38H2,1-2H3 |
| InChIKey | VUGPZKOVSHQHQR-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |