| SpectraBase Compound ID | KyMSuE4L8vz |
|---|---|
| InChI | InChI=1S/C43H80O15/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-35(46)56-31(28-53-34(45)25-23-21-19-17-14-12-10-8-6-4-2)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/h31-33,36-44,47-52H,3-30H2,1-2H3 |
| InChIKey | XQUBFSIPTDARLW-UHFFFAOYNA-N |
| Mol Weight | 837.1 g/mol |
| Molecular Formula | C43H80O15 |
| Exact Mass | 836.549722 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G3i9XlJyfYY |
|---|---|
| Name | DGDG 13:0_15:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.549721861 u |
| Formula | C43H80O15 |
| InChI | InChI=1S/C43H80O15/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-35(46)56-31(28-53-34(45)25-23-21-19-17-14-12-10-8-6-4-2)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/h31-33,36-44,47-52H,3-30H2,1-2H3 |
| InChIKey | XQUBFSIPTDARLW-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 | CCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |