| SpectraBase Compound ID | 9aqDlZoM0Lg |
|---|---|
| InChI | InChI=1S/C43H78O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35(46)56-31(28-53-34(45)25-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h13-14,31-33,36-44,47-52H,3-12,15-30H2,1-2H3/b14-13- |
| InChIKey | MTPJYQNRMKQZFQ-YPKPFQOONA-N |
| Mol Weight | 835.1 g/mol |
| Molecular Formula | C43H78O15 |
| Exact Mass | 834.534072 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8E1U07Wv9JR |
|---|---|
| Name | DGDG 4:0_24:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 834.534071797 u |
| Formula | C43H78O15 |
| InChI | InChI=1S/C43H78O15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35(46)56-31(28-53-34(45)25-4-2)29-54-42-41(52)39(50)37(48)33(58-42)30-55-43-40(51)38(49)36(47)32(27-44)57-43/h13-14,31-33,36-44,47-52H,3-12,15-30H2,1-2H3/b14-13- |
| InChIKey | MTPJYQNRMKQZFQ-YPKPFQOONA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |