| SpectraBase Compound ID | AB3iXVwPsWr |
|---|---|
| InChI | InChI=1S/C49H92O14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-58-35-38(61-41(51)32-30-28-26-24-22-16-14-12-10-8-6-4-2)36-59-48-47(57)45(55)43(53)40(63-48)37-60-49-46(56)44(54)42(52)39(34-50)62-49/h18-19,38-40,42-50,52-57H,3-17,20-37H2,1-2H3/b19-18- |
| InChIKey | MFFMILZDGNRBLI-HNENSFHCNA-N |
| Mol Weight | 905.3 g/mol |
| Molecular Formula | C49H92O14 |
| Exact Mass | 904.648708 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FnB47sFACTk |
|---|---|
| Name | DGDG O-19:1_15:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 904.648707628 u |
| Formula | C49H92O14 |
| InChI | InChI=1S/C49H92O14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-58-35-38(61-41(51)32-30-28-26-24-22-16-14-12-10-8-6-4-2)36-59-48-47(57)45(55)43(53)40(63-48)37-60-49-46(56)44(54)42(52)39(34-50)62-49/h18-19,38-40,42-50,52-57H,3-17,20-37H2,1-2H3/b19-18- |
| InChIKey | MFFMILZDGNRBLI-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+Na]+ |
| SMILES | CCCCCCCCCCCCCCC(=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 |