| SpectraBase Compound ID | KljgRXOXZWA |
|---|---|
| InChI | InChI=1S/C33H60O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-42-19-22(45-25(35)16-4-2)20-43-32-31(41)29(39)27(37)24(47-32)21-44-33-30(40)28(38)26(36)23(18-34)46-33/h7-8,22-24,26-34,36-41H,3-6,9-21H2,1-2H3/b8-7- |
| InChIKey | YLCKMNMJASDQAF-FPLPWBNLNA-N |
| Mol Weight | 680.8 g/mol |
| Molecular Formula | C33H60O14 |
| Exact Mass | 680.398307 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4LlUige4BcS |
|---|---|
| Name | DGDG O-14:1_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.398306598 u |
| Formula | C33H60O14 |
| InChI | InChI=1S/C33H60O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-42-19-22(45-25(35)16-4-2)20-43-32-31(41)29(39)27(37)24(47-32)21-44-33-30(40)28(38)26(36)23(18-34)46-33/h7-8,22-24,26-34,36-41H,3-6,9-21H2,1-2H3/b8-7- |
| InChIKey | YLCKMNMJASDQAF-FPLPWBNLNA-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+Na]+ |
| SMILES | CCCC\C=C/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |