| SpectraBase Compound ID | EQtCwKEA5tL |
|---|---|
| InChI | InChI=1S/C55H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(58)64-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)46-62-50(57)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h48-49,52-56,59-61H,3-47H2,1-2H3 |
| InChIKey | JBMIIBXLJGYCDV-UHFFFAOYNA-N |
| Mol Weight | 927.4 g/mol |
| Molecular Formula | C55H106O10 |
| Exact Mass | 926.7786 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LM1cHCe1Pg |
|---|---|
| Name | MGDG 21:0_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 926.778599603 u |
| Formula | C55H106O10 |
| InChI | InChI=1S/C55H106O10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(58)64-48(47-63-55-54(61)53(60)52(59)49(45-56)65-55)46-62-50(57)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h48-49,52-56,59-61H,3-47H2,1-2H3 |
| InChIKey | JBMIIBXLJGYCDV-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |