| SpectraBase Compound ID | C3hyuUTQUpP |
|---|---|
| InChI | InChI=1S/C53H100O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h18,27,46-47,50-54,57-59H,3-17,19-26,28-45H2,1-2H3/b27-18- |
| InChIKey | GROSPCFWURQMRY-IMRQLAEWNA-N |
| Mol Weight | 897.4 g/mol |
| Molecular Formula | C53H100O10 |
| Exact Mass | 896.731649 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JtRiTKq4Sna |
|---|---|
| Name | MGDG 26:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 896.731649410 u |
| Formula | C53H100O10 |
| InChI | InChI=1S/C53H100O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h18,27,46-47,50-54,57-59H,3-17,19-26,28-45H2,1-2H3/b27-18- |
| InChIKey | GROSPCFWURQMRY-IMRQLAEWNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |