| SpectraBase Compound ID | 1WT0vZvQZ9q |
|---|---|
| InChI | InChI=1S/C32H56O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-24(35)45-20(17-42-23(34)4-2)18-43-31-30(41)28(39)26(37)22(47-31)19-44-32-29(40)27(38)25(36)21(16-33)46-32/h7-8,20-22,25-33,36-41H,3-6,9-19H2,1-2H3/b8-7- |
| InChIKey | PUPNSWNNHWZARO-FPLPWBNLNA-N |
| Mol Weight | 680.8 g/mol |
| Molecular Formula | C32H56O15 |
| Exact Mass | 680.361921 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2QyX5UU9UpV |
|---|---|
| Name | DGDG 3:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.361921088 u |
| Formula | C32H56O15 |
| InChI | InChI=1S/C32H56O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-24(35)45-20(17-42-23(34)4-2)18-43-31-30(41)28(39)26(37)22(47-31)19-44-32-29(40)27(38)25(36)21(16-33)46-32/h7-8,20-22,25-33,36-41H,3-6,9-19H2,1-2H3/b8-7- |
| InChIKey | PUPNSWNNHWZARO-FPLPWBNLNA-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 | CCCC\C=C/CCCCCCCC(=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 |