| SpectraBase Compound ID | HpmE6XC5zLq |
|---|---|
| InChI | InChI=1S/C22H38O15/c1-3-5-14(25)35-10(7-32-13(24)4-2)8-33-21-20(31)18(29)16(27)12(37-21)9-34-22-19(30)17(28)15(26)11(6-23)36-22/h10-12,15-23,26-31H,3-9H2,1-2H3 |
| InChIKey | UBLQHXYBPDAIIV-UHFFFAOYNA-N |
| Mol Weight | 542.5 g/mol |
| Molecular Formula | C22H38O15 |
| Exact Mass | 542.221071 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KeEZuYwcCgR |
|---|---|
| Name | DGDG 3:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 542.221070509 u |
| Formula | C22H38O15 |
| InChI | InChI=1S/C22H38O15/c1-3-5-14(25)35-10(7-32-13(24)4-2)8-33-21-20(31)18(29)16(27)12(37-21)9-34-22-19(30)17(28)15(26)11(6-23)36-22/h10-12,15-23,26-31H,3-9H2,1-2H3 |
| InChIKey | UBLQHXYBPDAIIV-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(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |