| SpectraBase Compound ID | EednRAMOHzG |
|---|---|
| InChI | InChI=1S/C59H110O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-68-45-48(71-51(61)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-58-57(67)55(65)53(63)50(73-58)47-70-59-56(66)54(64)52(62)49(44-60)72-59/h17-20,48-50,52-60,62-67H,3-16,21-47H2,1-2H3/b19-17-,20-18- |
| InChIKey | YDRRKMOZYJRFPQ-CLFAGFIQNA-N |
| Mol Weight | 1043.5 g/mol |
| Molecular Formula | C59H110O14 |
| Exact Mass | 1042.789558 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C8T6sHf2iv2 |
|---|---|
| Name | DGDG O-22:1_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1042.789558208 u |
| Formula | C59H110O14 |
| InChI | InChI=1S/C59H110O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-68-45-48(71-51(61)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-58-57(67)55(65)53(63)50(73-58)47-70-59-56(66)54(64)52(62)49(44-60)72-59/h17-20,48-50,52-60,62-67H,3-16,21-47H2,1-2H3/b19-17-,20-18- |
| InChIKey | YDRRKMOZYJRFPQ-CLFAGFIQNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |