| SpectraBase Compound ID | ECwmLHQ22pC |
|---|---|
| InChI | InChI=1S/C49H92O15/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h37-39,42-50,53-58H,3-36H2,1-2H3 |
| InChIKey | VRAQBFNFODCRRJ-UHFFFAOYNA-N |
| Mol Weight | 921.3 g/mol |
| Molecular Formula | C49H92O15 |
| Exact Mass | 920.643622 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 70JdFShlt7b |
|---|---|
| Name | DGDG 8:0_26:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 920.643622247 u |
| Formula | C49H92O15 |
| InChI | InChI=1S/C49H92O15/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h37-39,42-50,53-58H,3-36H2,1-2H3 |
| InChIKey | VRAQBFNFODCRRJ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |