| SpectraBase Compound ID | GDxABry7raa |
|---|---|
| InChI | InChI=1S/C51H98O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(53)59-45(44-58-51-50(56)49(55)48(54)46(42-52)60-51)43-57-41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h20,25,45-46,48-52,54-56H,3-19,21-24,26-44H2,1-2H3/b25-20- |
| InChIKey | YRNNMRASJXWCPG-QQTULTPQNA-N |
| Mol Weight | 855.3 g/mol |
| Molecular Formula | C51H98O9 |
| Exact Mass | 854.721085 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1DbgPHHFykn |
|---|---|
| Name | MGDG O-19:1_23:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 854.721084727 u |
| Formula | C51H98O9 |
| InChI | InChI=1S/C51H98O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(53)59-45(44-58-51-50(56)49(55)48(54)46(42-52)60-51)43-57-41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h20,25,45-46,48-52,54-56H,3-19,21-24,26-44H2,1-2H3/b25-20- |
| InChIKey | YRNNMRASJXWCPG-QQTULTPQNA-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)OC(COCCCCCCCC\C=C/CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |