| SpectraBase Compound ID | 1tXo6KPh4Vx |
|---|---|
| InChI | InChI=1S/C57H112O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)65-51(50-64-57-56(62)55(61)54(60)52(48-58)66-57)49-63-47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h51-52,54-58,60-62H,3-50H2,1-2H3 |
| InChIKey | WBKALOAAHSORMB-UHFFFAOYNA-N |
| Mol Weight | 941.5 g/mol |
| Molecular Formula | C57H112O9 |
| Exact Mass | 940.830635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9pi8oL1E0Cm |
|---|---|
| Name | MGDG O-21:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 940.830635177 u |
| Formula | C57H112O9 |
| InChI | InChI=1S/C57H112O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)65-51(50-64-57-56(62)55(61)54(60)52(48-58)66-57)49-63-47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h51-52,54-58,60-62H,3-50H2,1-2H3 |
| InChIKey | WBKALOAAHSORMB-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |