| SpectraBase Compound ID | 8C7xQHzNWL8 |
|---|---|
| InChI | InChI=1S/C35H62O15/c1-3-5-7-8-9-10-11-12-13-14-16-18-27(38)48-23(20-45-26(37)17-15-6-4-2)21-46-34-33(44)31(42)29(40)25(50-34)22-47-35-32(43)30(41)28(39)24(19-36)49-35/h8-9,23-25,28-36,39-44H,3-7,10-22H2,1-2H3/b9-8- |
| InChIKey | XDIUTHKELPDEND-HJWRWDBZNA-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 | HrabIJwgZZZ |
|---|---|
| Name | DGDG 6:0_14:1 |
| 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/c1-3-5-7-8-9-10-11-12-13-14-16-18-27(38)48-23(20-45-26(37)17-15-6-4-2)21-46-34-33(44)31(42)29(40)25(50-34)22-47-35-32(43)30(41)28(39)24(19-36)49-35/h8-9,23-25,28-36,39-44H,3-7,10-22H2,1-2H3/b9-8- |
| InChIKey | XDIUTHKELPDEND-HJWRWDBZNA-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+NH4]+ |
| SMILES | CCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |