| SpectraBase Compound ID | 8V2YlrApx61 |
|---|---|
| InChI | InChI=1S/C43H80O14/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-35(45)55-32(29-52-27-25-23-21-19-17-14-12-10-8-6-4-2)30-53-42-41(51)39(49)37(47)34(57-42)31-54-43-40(50)38(48)36(46)33(28-44)56-43/h8,10,32-34,36-44,46-51H,3-7,9,11-31H2,1-2H3/b10-8- |
| InChIKey | UMORTOUMTFNELT-NTMALXAHNA-N |
| Mol Weight | 821.1 g/mol |
| Molecular Formula | C43H80O14 |
| Exact Mass | 820.554807 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IwWPshtYe7U |
|---|---|
| Name | DGDG O-13:1_15:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 820.554807242 u |
| Formula | C43H80O14 |
| InChI | InChI=1S/C43H80O14/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-35(45)55-32(29-52-27-25-23-21-19-17-14-12-10-8-6-4-2)30-53-42-41(51)39(49)37(47)34(57-42)31-54-43-40(50)38(48)36(46)33(28-44)56-43/h8,10,32-34,36-44,46-51H,3-7,9,11-31H2,1-2H3/b10-8- |
| InChIKey | UMORTOUMTFNELT-NTMALXAHNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCC(=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 |