| SpectraBase Compound ID | Ct804rjFNzt |
|---|---|
| InChI | InChI=1S/C59H100O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-65-51-53(52-66-59-58(64)57(63)56(62)54(50-60)68-59)67-55(61)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,30,32,36,38,42,44,53-54,56-60,62-64H,3-5,7,9-11,13,16,19,22,24-29,31,33-35,37,39-41,43,45-52H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,32-30-,38-36-,44-42- |
| InChIKey | CQPRSOHREUZWOV-XNFUSUPMNA-N |
| Mol Weight | 953.4 g/mol |
| Molecular Formula | C59H100O9 |
| Exact Mass | 952.736735 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3jhZyiPTbiE |
|---|---|
| Name | MGDG O-28:2_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 952.736734791 u |
| Formula | C59H100O9 |
| InChI | InChI=1S/C59H100O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-65-51-53(52-66-59-58(64)57(63)56(62)54(50-60)68-59)67-55(61)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,30,32,36,38,42,44,53-54,56-60,62-64H,3-5,7,9-11,13,16,19,22,24-29,31,33-35,37,39-41,43,45-52H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,32-30-,38-36-,44-42- |
| InChIKey | CQPRSOHREUZWOV-XNFUSUPMNA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |