| SpectraBase Compound ID | 8s8rzhPx93q |
|---|---|
| InChI | InChI=1S/C47H90O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(49)55-41(40-54-47-46(52)45(51)44(50)42(38-48)56-47)39-53-37-35-33-31-29-27-14-12-10-8-6-4-2/h8,10,41-42,44-48,50-52H,3-7,9,11-40H2,1-2H3/b10-8- |
| InChIKey | CGPGWJRTZHEGTK-NTMALXAHNA-N |
| Mol Weight | 799.2 g/mol |
| Molecular Formula | C47H90O9 |
| Exact Mass | 798.658484 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LZsVruO0kT1 |
|---|---|
| Name | MGDG O-13:1_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 798.658484469 u |
| Formula | C47H90O9 |
| InChI | InChI=1S/C47H90O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-43(49)55-41(40-54-47-46(52)45(51)44(50)42(38-48)56-47)39-53-37-35-33-31-29-27-14-12-10-8-6-4-2/h8,10,41-42,44-48,50-52H,3-7,9,11-40H2,1-2H3/b10-8- |
| InChIKey | CGPGWJRTZHEGTK-NTMALXAHNA-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)OC(COCCCCCCCC\C=C/CCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |