| SpectraBase Compound ID | KMFdC0Jykpd |
|---|---|
| InChI | InChI=1S/C52H98O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-47(54)59-43-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)61-48(55)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,45-46,49-53,56-58H,3-17,19,21-44H2,1-2H3/b20-18- |
| InChIKey | JCTSFXPDHIJQAH-ZZEZOPTANA-N |
| Mol Weight | 883.3 g/mol |
| Molecular Formula | C52H98O10 |
| Exact Mass | 882.715999 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2zXRKX7djRZ |
|---|---|
| Name | MGDG 23:0_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 882.715999346 u |
| Formula | C52H98O10 |
| InChI | InChI=1S/C52H98O10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-47(54)59-43-45(44-60-52-51(58)50(57)49(56)46(42-53)62-52)61-48(55)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h18,20,45-46,49-53,56-58H,3-17,19,21-44H2,1-2H3/b20-18- |
| InChIKey | JCTSFXPDHIJQAH-ZZEZOPTANA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |