| SpectraBase Compound ID | 6tmhxNob2aU |
|---|---|
| InChI | InChI=1S/C31H58O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-40-17-20(43-23(33)4-2)18-41-30-29(39)27(37)25(35)22(45-30)19-42-31-28(38)26(36)24(34)21(16-32)44-31/h20-22,24-32,34-39H,3-19H2,1-2H3 |
| InChIKey | ZWJCKQSLAQVKLV-UHFFFAOYNA-N |
| Mol Weight | 654.8 g/mol |
| Molecular Formula | C31H58O14 |
| Exact Mass | 654.382657 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | EZcBkLPQOc5 |
|---|---|
| Name | DGDG O-13:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 654.382656534 u |
| Formula | C31H58O14 |
| InChI | InChI=1S/C31H58O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-40-17-20(43-23(33)4-2)18-41-30-29(39)27(37)25(35)22(45-30)19-42-31-28(38)26(36)24(34)21(16-32)44-31/h20-22,24-32,34-39H,3-19H2,1-2H3 |
| InChIKey | ZWJCKQSLAQVKLV-UHFFFAOYNA-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 | CCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |