| SpectraBase Compound ID | 1IDXPD83ws1 |
|---|---|
| InChI | InChI=1S/C57H94O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-63-49-51(50-64-57-56(62)55(61)54(60)52(48-58)66-57)65-53(59)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,25-26,28,30,34,36,40,42,51-52,54-58,60-62H,3-5,7,9-11,13,16,19,22,24,27,29,31-33,35,37-39,41,43-50H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-25-,30-28-,36-34-,42-40- |
| InChIKey | WJCKJZYHJLZYST-SDKIWRGXNA-N |
| Mol Weight | 923.4 g/mol |
| Molecular Formula | C57H94O9 |
| Exact Mass | 922.689785 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FOUFYA9LHnF |
|---|---|
| Name | MGDG O-26:3_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 922.689784598 u |
| Formula | C57H94O9 |
| InChI | InChI=1S/C57H94O9/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-63-49-51(50-64-57-56(62)55(61)54(60)52(48-58)66-57)65-53(59)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23,25-26,28,30,34,36,40,42,51-52,54-58,60-62H,3-5,7,9-11,13,16,19,22,24,27,29,31-33,35,37-39,41,43-50H2,1-2H3/b8-6-,14-12-,17-15-,20-18-,23-21-,26-25-,30-28-,36-34-,42-40- |
| InChIKey | WJCKJZYHJLZYST-SDKIWRGXNA-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/C\C=C/CCCCCCCCCCCOCC(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 |