| SpectraBase Compound ID | 6ajWL4C9v1M |
|---|---|
| InChI | InChI=1S/C35H64O14/c1-3-5-7-9-10-11-12-13-14-15-17-19-44-21-24(47-27(37)18-16-8-6-4-2)22-45-34-33(43)31(41)29(39)26(49-34)23-46-35-32(42)30(40)28(38)25(20-36)48-35/h7,9,24-26,28-36,38-43H,3-6,8,10-23H2,1-2H3/b9-7- |
| InChIKey | VJMKQCHKURABBY-CLFYSBASNA-N |
| Mol Weight | 708.9 g/mol |
| Molecular Formula | C35H64O14 |
| Exact Mass | 708.429607 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5OPFK9uuIU5 |
|---|---|
| Name | DGDG O-13:1_7:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 708.429606727 u |
| Formula | C35H64O14 |
| InChI | InChI=1S/C35H64O14/c1-3-5-7-9-10-11-12-13-14-15-17-19-44-21-24(47-27(37)18-16-8-6-4-2)22-45-34-33(43)31(41)29(39)26(49-34)23-46-35-32(42)30(40)28(38)25(20-36)48-35/h7,9,24-26,28-36,38-43H,3-6,8,10-23H2,1-2H3/b9-7- |
| InChIKey | VJMKQCHKURABBY-CLFYSBASNA-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 | CCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |