| SpectraBase Compound ID | 9IEJJAQLAag |
|---|---|
| InChI | InChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-14-12-10-8-6-4-2/h10,12,39-40,43-47,50-52H,3-9,11,13-38H2,1-2H3/b12-10- |
| InChIKey | XJYZFVINNMJHAJ-BENRWUELNA-N |
| Mol Weight | 799.2 g/mol |
| Molecular Formula | C46H86O10 |
| Exact Mass | 798.622099 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BlHV5tS64Kn |
|---|---|
| Name | MGDG 23:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 798.622098959 u |
| Formula | C46H86O10 |
| InChI | InChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-41(48)53-37-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)55-42(49)35-33-31-29-27-24-14-12-10-8-6-4-2/h10,12,39-40,43-47,50-52H,3-9,11,13-38H2,1-2H3/b12-10- |
| InChIKey | XJYZFVINNMJHAJ-BENRWUELNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |