| SpectraBase Compound ID | 966FNTthz89 |
|---|---|
| InChI | InChI=1S/C46H86O14/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-38(48)58-35(32-55-30-28-26-24-12-10-8-6-4-2)33-56-45-44(54)42(52)40(50)37(60-45)34-57-46-43(53)41(51)39(49)36(31-47)59-46/h16-17,35-37,39-47,49-54H,3-15,18-34H2,1-2H3/b17-16- |
| InChIKey | PTFXQNKFOFTBRE-MSUUIHNZNA-N |
| Mol Weight | 863.2 g/mol |
| Molecular Formula | C46H86O14 |
| Exact Mass | 862.601757 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EAOHJK3dtpx |
|---|---|
| Name | DGDG O-10:0_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 862.601757435 u |
| Formula | C46H86O14 |
| InChI | InChI=1S/C46H86O14/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-38(48)58-35(32-55-30-28-26-24-12-10-8-6-4-2)33-56-45-44(54)42(52)40(50)37(60-45)34-57-46-43(53)41(51)39(49)36(31-47)59-46/h16-17,35-37,39-47,49-54H,3-15,18-34H2,1-2H3/b17-16- |
| InChIKey | PTFXQNKFOFTBRE-MSUUIHNZNA-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 | CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |