| SpectraBase Compound ID | 1TKujkTkkvH |
|---|---|
| InChI | InChI=1S/C40H72O15/c1-3-5-7-9-11-13-15-17-19-21-23-32(43)53-28(25-50-31(42)22-20-18-16-14-12-10-8-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h7,9,28-30,33-41,44-49H,3-6,8,10-27H2,1-2H3/b9-7- |
| InChIKey | VZKLKBHCTNLXFP-CLFYSBASNA-N |
| Mol Weight | 793.0 g/mol |
| Molecular Formula | C40H72O15 |
| Exact Mass | 792.487122 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7S4h4ZR5g55 |
|---|---|
| Name | DGDG 12:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 792.487121603 u |
| Formula | C40H72O15 |
| InChI | InChI=1S/C40H72O15/c1-3-5-7-9-11-13-15-17-19-21-23-32(43)53-28(25-50-31(42)22-20-18-16-14-12-10-8-6-4-2)26-51-39-38(49)36(47)34(45)30(55-39)27-52-40-37(48)35(46)33(44)29(24-41)54-40/h7,9,28-30,33-41,44-49H,3-6,8,10-27H2,1-2H3/b9-7- |
| InChIKey | VZKLKBHCTNLXFP-CLFYSBASNA-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 | CCCCCCCCCCCC(=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 |