| SpectraBase Compound ID | 6igjqOeETrz |
|---|---|
| InChI | InChI=1S/C62H108O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-68-54-56(55-69-62-61(67)60(66)59(65)57(53-63)71-62)70-58(64)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,31,33,37,39,43,45,56-57,59-63,65-67H,3-5,7,9-11,13,15-17,19,21-23,25,27-30,32,34-36,38,40-42,44,46-55H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,33-31-,39-37-,45-43- |
| InChIKey | VGLHTMQRICLDBR-MYLMJORGNA-N |
| Mol Weight | 997.5 g/mol |
| Molecular Formula | C62H108O9 |
| Exact Mass | 996.799335 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AMXmu94Rp4j |
|---|---|
| Name | MGDG O-27:0_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 996.799335049 u |
| Formula | C62H108O9 |
| InChI | InChI=1S/C62H108O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-68-54-56(55-69-62-61(67)60(66)59(65)57(53-63)71-62)70-58(64)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,31,33,37,39,43,45,56-57,59-63,65-67H,3-5,7,9-11,13,15-17,19,21-23,25,27-30,32,34-36,38,40-42,44,46-55H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,33-31-,39-37-,45-43- |
| InChIKey | VGLHTMQRICLDBR-MYLMJORGNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCC\C=C/C\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 |