| SpectraBase Compound ID | DQjejAtpmFv |
|---|---|
| InChI | InChI=1S/C48H90O14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-40(50)60-37(34-57-32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h18-19,37-39,41-49,51-56H,3-17,20-36H2,1-2H3/b19-18- |
| InChIKey | AKUWRLCROTUUMJ-HNENSFHCNA-N |
| Mol Weight | 891.2 g/mol |
| Molecular Formula | C48H90O14 |
| Exact Mass | 890.633058 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1jeAoJyIHxW |
|---|---|
| Name | DGDG O-14:0_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 890.633057564 u |
| Formula | C48H90O14 |
| InChI | InChI=1S/C48H90O14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-40(50)60-37(34-57-32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h18-19,37-39,41-49,51-56H,3-17,20-36H2,1-2H3/b19-18- |
| InChIKey | AKUWRLCROTUUMJ-HNENSFHCNA-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 | CCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |