| SpectraBase Compound ID | D2ILuISMdSp |
|---|---|
| InChI | InChI=1S/C21H36O15/c1-3-4-13(24)34-10(6-31-9(2)23)7-32-20-19(30)17(28)15(26)12(36-20)8-33-21-18(29)16(27)14(25)11(5-22)35-21/h10-12,14-22,25-30H,3-8H2,1-2H3 |
| InChIKey | PBGTWHDFURTNIN-UHFFFAOYNA-N |
| Mol Weight | 528.5 g/mol |
| Molecular Formula | C21H36O15 |
| Exact Mass | 528.20542 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 70q3vv6kFXY |
|---|---|
| Name | DGDG 2:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.205420444 u |
| Formula | C21H36O15 |
| InChI | InChI=1S/C21H36O15/c1-3-4-13(24)34-10(6-31-9(2)23)7-32-20-19(30)17(28)15(26)12(36-20)8-33-21-18(29)16(27)14(25)11(5-22)35-21/h10-12,14-22,25-30H,3-8H2,1-2H3 |
| InChIKey | PBGTWHDFURTNIN-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 | CCCC(=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 |