| SpectraBase Compound ID | DtaDkH3m6RI |
|---|---|
| InChI | InChI=1S/C51H96O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-57-43-45(44-58-51-50(56)49(55)48(54)46(42-52)60-51)59-47(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,45-46,48-52,54-56H,3-18,23-44H2,1-2H3/b21-19-,22-20- |
| InChIKey | FIBWCPJKMMPPLI-WRBBJXAJNA-N |
| Mol Weight | 853.3 g/mol |
| Molecular Formula | C51H96O9 |
| Exact Mass | 852.705435 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FEtm3DyNeOx |
|---|---|
| Name | MGDG O-21:1_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 852.705434662 u |
| Formula | C51H96O9 |
| InChI | InChI=1S/C51H96O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-57-43-45(44-58-51-50(56)49(55)48(54)46(42-52)60-51)59-47(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,45-46,48-52,54-56H,3-18,23-44H2,1-2H3/b21-19-,22-20- |
| InChIKey | FIBWCPJKMMPPLI-WRBBJXAJNA-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+HCOO]- |
| SMILES | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |