| SpectraBase Compound ID | LFwBQiub2qM |
|---|---|
| InChI | InChI=1S/C45H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h11-14,33-35,38-46,49-54H,3-10,15-32H2,1-2H3/b13-11-,14-12- |
| InChIKey | LIXBGGKMYYUUMX-XSYHWHKQNA-N |
| Mol Weight | 861.1 g/mol |
| Molecular Formula | C45H80O15 |
| Exact Mass | 860.549722 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | FL8DrJZJ9wl |
|---|---|
| Name | DGDG 15:1_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 860.549721861 u |
| Formula | C45H80O15 |
| InChI | InChI=1S/C45H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h11-14,33-35,38-46,49-54H,3-10,15-32H2,1-2H3/b13-11-,14-12- |
| InChIKey | LIXBGGKMYYUUMX-XSYHWHKQNA-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+HCOO]- |
| SMILES | CCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |