| SpectraBase Compound ID | J9Ag60ZekUG |
|---|---|
| InChI | InChI=1S/C44H82O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(47)57-33(29-54-32(2)46)30-55-43-42(53)40(51)38(49)35(59-43)31-56-44-41(52)39(50)37(48)34(28-45)58-44/h33-35,37-45,48-53H,3-31H2,1-2H3 |
| InChIKey | VIOBVILXDZHMNZ-UHFFFAOYNA-N |
| Mol Weight | 851.1 g/mol |
| Molecular Formula | C44H82O15 |
| Exact Mass | 850.565372 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8FywO70y7wz |
|---|---|
| Name | DGDG 2:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 850.565371925 u |
| Formula | C44H82O15 |
| InChI | InChI=1S/C44H82O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(47)57-33(29-54-32(2)46)30-55-43-42(53)40(51)38(49)35(59-43)31-56-44-41(52)39(50)37(48)34(28-45)58-44/h33-35,37-45,48-53H,3-31H2,1-2H3 |
| InChIKey | VIOBVILXDZHMNZ-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |