| SpectraBase Compound ID | 6lQPbIT5Haj |
|---|---|
| InChI | InChI=1S/C28H52O14/c1-3-5-6-7-8-9-10-12-37-14-17(40-20(30)11-4-2)15-38-27-26(36)24(34)22(32)19(42-27)16-39-28-25(35)23(33)21(31)18(13-29)41-28/h17-19,21-29,31-36H,3-16H2,1-2H3 |
| InChIKey | ZTCUJRJWZIJODC-UHFFFAOYNA-N |
| Mol Weight | 612.7 g/mol |
| Molecular Formula | C28H52O14 |
| Exact Mass | 612.335706 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9z6zYlBQhMD |
|---|---|
| Name | DGDG O-9:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 612.335706340 u |
| Formula | C28H52O14 |
| InChI | InChI=1S/C28H52O14/c1-3-5-6-7-8-9-10-12-37-14-17(40-20(30)11-4-2)15-38-27-26(36)24(34)22(32)19(42-27)16-39-28-25(35)23(33)21(31)18(13-29)41-28/h17-19,21-29,31-36H,3-16H2,1-2H3 |
| InChIKey | ZTCUJRJWZIJODC-UHFFFAOYNA-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 | CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |