| SpectraBase Compound ID | JfAr6xeO2hl |
|---|---|
| InChI | InChI=1S/C38H70O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-47-24-28(50-27(2)40)25-48-37-36(46)34(44)32(42)30(52-37)26-49-38-35(45)33(43)31(41)29(23-39)51-38/h11-12,28-39,41-46H,3-10,13-26H2,1-2H3/b12-11- |
| InChIKey | HTXWVWHJIJRLMT-QXMHVHEDNA-N |
| Mol Weight | 751.0 g/mol |
| Molecular Formula | C38H70O14 |
| Exact Mass | 750.476557 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B5Ms3GhnRKm |
|---|---|
| Name | DGDG O-21:1_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 750.476556920 u |
| Formula | C38H70O14 |
| InChI | InChI=1S/C38H70O14/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-47-24-28(50-27(2)40)25-48-37-36(46)34(44)32(42)30(52-37)26-49-38-35(45)33(43)31(41)29(23-39)51-38/h11-12,28-39,41-46H,3-10,13-26H2,1-2H3/b12-11- |
| InChIKey | HTXWVWHJIJRLMT-QXMHVHEDNA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |