| SpectraBase Compound ID | AjIfNPh35Nc |
|---|---|
| InChI | InChI=1S/C39H72O15/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-31(42)52-27(24-49-30(41)21-19-17-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3 |
| InChIKey | LQSSYQQHNJWFKH-UHFFFAOYNA-N |
| Mol Weight | 781.0 g/mol |
| Molecular Formula | C39H72O15 |
| Exact Mass | 780.487122 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7K1lRhnQLa2 |
|---|---|
| Name | DGDG 9:0_15:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 780.487121603 u |
| Formula | C39H72O15 |
| InChI | InChI=1S/C39H72O15/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-31(42)52-27(24-49-30(41)21-19-17-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3 |
| InChIKey | LQSSYQQHNJWFKH-UHFFFAOYNA-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 | CCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |