| SpectraBase Compound ID | 3bExrH1Rn8d |
|---|---|
| InChI | InChI=1S/C45H86O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(48)54-38(36-52-40(47)33-31-29-10-8-6-4-2)37-53-45-44(51)43(50)42(49)39(35-46)55-45/h38-39,42-46,49-51H,3-37H2,1-2H3 |
| InChIKey | XAYUXRGDHOVNCT-UHFFFAOYNA-N |
| Mol Weight | 787.2 g/mol |
| Molecular Formula | C45H86O10 |
| Exact Mass | 786.622099 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KJXw6O84BPj |
|---|---|
| Name | MGDG 9:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 786.622098959 u |
| Formula | C45H86O10 |
| InChI | InChI=1S/C45H86O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(48)54-38(36-52-40(47)33-31-29-10-8-6-4-2)37-53-45-44(51)43(50)42(49)39(35-46)55-45/h38-39,42-46,49-51H,3-37H2,1-2H3 |
| InChIKey | XAYUXRGDHOVNCT-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |