| SpectraBase Compound ID | GHXfUiyBHDu |
|---|---|
| InChI | InChI=1S/C54H102O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(56)61-45-47(46-62-54-53(60)52(59)51(58)48(44-55)64-54)63-50(57)43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h20,28,47-48,51-55,58-60H,3-19,21-27,29-46H2,1-2H3/b28-20- |
| InChIKey | MBZZGDPHCNKKBB-RRAHZORUNA-N |
| Mol Weight | 911.4 g/mol |
| Molecular Formula | C54H102O10 |
| Exact Mass | 910.747299 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K6awkYp5xfa |
|---|---|
| Name | MGDG 26:0_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 910.747299474 u |
| Formula | C54H102O10 |
| InChI | InChI=1S/C54H102O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(56)61-45-47(46-62-54-53(60)52(59)51(58)48(44-55)64-54)63-50(57)43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h20,28,47-48,51-55,58-60H,3-19,21-27,29-46H2,1-2H3/b28-20- |
| InChIKey | MBZZGDPHCNKKBB-RRAHZORUNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |