| SpectraBase Compound ID | 3H4TYfBaoAP |
|---|---|
| InChI | InChI=1S/C27H50O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33-19-22(35-21(2)29)20-34-27-26(32)25(31)24(30)23(18-28)36-27/h8-9,22-28,30-32H,3-7,10-20H2,1-2H3/b9-8- |
| InChIKey | NUTAGJGTFPTXTH-HJWRWDBZNA-N |
| Mol Weight | 518.7 g/mol |
| Molecular Formula | C27H50O9 |
| Exact Mass | 518.345483 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3XqGD7LqHXc |
|---|---|
| Name | MGDG O-16:1_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 518.345483181 u |
| Formula | C27H50O9 |
| InChI | InChI=1S/C27H50O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33-19-22(35-21(2)29)20-34-27-26(32)25(31)24(30)23(18-28)36-27/h8-9,22-28,30-32H,3-7,10-20H2,1-2H3/b9-8- |
| InChIKey | NUTAGJGTFPTXTH-HJWRWDBZNA-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 | CCCCCC\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |