| SpectraBase Compound ID | IXAQ4J0AjbD |
|---|---|
| InChI | InChI=1S/C31H54O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(34)44-20(16-41-19(2)33)17-42-30-29(40)27(38)25(36)22(46-30)18-43-31-28(39)26(37)24(35)21(15-32)45-31/h6-7,20-22,24-32,35-40H,3-5,8-18H2,1-2H3/b7-6- |
| InChIKey | DOEBENREONGEOT-SREVYHEPNA-N |
| Mol Weight | 666.8 g/mol |
| Molecular Formula | C31H54O15 |
| Exact Mass | 666.346271 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 22AXwwBnvDm |
|---|---|
| Name | DGDG 2:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 666.346271024 u |
| Formula | C31H54O15 |
| InChI | InChI=1S/C31H54O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(34)44-20(16-41-19(2)33)17-42-30-29(40)27(38)25(36)22(46-30)18-43-31-28(39)26(37)24(35)21(15-32)45-31/h6-7,20-22,24-32,35-40H,3-5,8-18H2,1-2H3/b7-6- |
| InChIKey | DOEBENREONGEOT-SREVYHEPNA-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 | CCCC\C=C/CCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |