| SpectraBase Compound ID | 4MkWfoXdAs2 |
|---|---|
| InChI | InChI=1S/C43H82O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(46)52-36(34-50-38(45)31-29-27-25-12-10-8-6-4-2)35-51-43-42(49)41(48)40(47)37(33-44)53-43/h36-37,40-44,47-49H,3-35H2,1-2H3 |
| InChIKey | NDHBTQZRCUPNNB-UHFFFAOYNA-N |
| Mol Weight | 759.1 g/mol |
| Molecular Formula | C43H82O10 |
| Exact Mass | 758.590799 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IZH6holkQbS |
|---|---|
| Name | MGDG 11:0_23:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 758.590798830 u |
| Formula | C43H82O10 |
| InChI | InChI=1S/C43H82O10/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(46)52-36(34-50-38(45)31-29-27-25-12-10-8-6-4-2)35-51-43-42(49)41(48)40(47)37(33-44)53-43/h36-37,40-44,47-49H,3-35H2,1-2H3 |
| InChIKey | NDHBTQZRCUPNNB-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |