| SpectraBase Compound ID | DX0P8e4x2fw |
|---|---|
| InChI | InChI=1S/C35H62O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(38)48-24(20-45-23(2)37)21-46-34-33(44)31(42)29(40)26(50-34)22-47-35-32(43)30(41)28(39)25(19-36)49-35/h10-11,24-26,28-36,39-44H,3-9,12-22H2,1-2H3/b11-10- |
| InChIKey | SPGNLOOUERQVDP-KHPPLWFENA-N |
| Mol Weight | 722.9 g/mol |
| Molecular Formula | C35H62O15 |
| Exact Mass | 722.408871 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9XlRQovXjN3 |
|---|---|
| Name | DGDG 2:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 722.408871281 u |
| Formula | C35H62O15 |
| InChI | InChI=1S/C35H62O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(38)48-24(20-45-23(2)37)21-46-34-33(44)31(42)29(40)26(50-34)22-47-35-32(43)30(41)28(39)25(19-36)49-35/h10-11,24-26,28-36,39-44H,3-9,12-22H2,1-2H3/b11-10- |
| InChIKey | SPGNLOOUERQVDP-KHPPLWFENA-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 | CCCCCCCC\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 |