| SpectraBase Compound ID | GMskCnndCNt |
|---|---|
| InChI | InChI=1S/C42H76O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-33(44)52-27-30(55-34(45)25-23-21-19-16-14-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h8,10,30-32,35-43,46-51H,3-7,9,11-29H2,1-2H3/b10-8- |
| InChIKey | INHVLUBAVZEOGX-NTMALXAHNA-N |
| Mol Weight | 821.1 g/mol |
| Molecular Formula | C42H76O15 |
| Exact Mass | 820.518422 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | J87o6QovehB |
|---|---|
| Name | DGDG 14:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 820.518421732 u |
| Formula | C42H76O15 |
| InChI | InChI=1S/C42H76O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-33(44)52-27-30(55-34(45)25-23-21-19-16-14-12-10-8-6-4-2)28-53-41-40(51)38(49)36(47)32(57-41)29-54-42-39(50)37(48)35(46)31(26-43)56-42/h8,10,30-32,35-43,46-51H,3-7,9,11-29H2,1-2H3/b10-8- |
| InChIKey | INHVLUBAVZEOGX-NTMALXAHNA-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 | CCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |