| SpectraBase Compound ID | 5o0KMbLA2hs |
|---|---|
| InChI | InChI=1S/C52H98O14/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-61-38-41(64-44(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-62-51-50(60)48(58)46(56)43(66-51)40-63-52-49(59)47(57)45(55)42(37-53)65-52/h19-20,41-43,45-53,55-60H,3-18,21-40H2,1-2H3/b20-19- |
| InChIKey | QUQNNENVUHQPBQ-VXPUYCOJNA-N |
| Mol Weight | 947.3 g/mol |
| Molecular Formula | C52H98O14 |
| Exact Mass | 946.695658 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | aMWKZByfuY |
|---|---|
| Name | DGDG O-19:1_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 946.695657822 u |
| Formula | C52H98O14 |
| InChI | InChI=1S/C52H98O14/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-61-38-41(64-44(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-62-51-50(60)48(58)46(56)43(66-51)40-63-52-49(59)47(57)45(55)42(37-53)65-52/h19-20,41-43,45-53,55-60H,3-18,21-40H2,1-2H3/b20-19- |
| InChIKey | QUQNNENVUHQPBQ-VXPUYCOJNA-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |