| SpectraBase Compound ID | KRkXK7n6SIO |
|---|---|
| InChI | InChI=1S/C27H50O9/c1-3-5-7-8-9-10-11-12-13-14-15-17-33-19-21(35-23(29)16-6-4-2)20-34-27-26(32)25(31)24(30)22(18-28)36-27/h7-8,21-22,24-28,30-32H,3-6,9-20H2,1-2H3/b8-7- |
| InChIKey | ZCAWIJORZYXZIF-FPLPWBNLNA-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 | Jx3HwJX9s3M |
|---|---|
| Name | MGDG O-13:1_5:0 |
| 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/c1-3-5-7-8-9-10-11-12-13-14-15-17-33-19-21(35-23(29)16-6-4-2)20-34-27-26(32)25(31)24(30)22(18-28)36-27/h7-8,21-22,24-28,30-32H,3-6,9-20H2,1-2H3/b8-7- |
| InChIKey | ZCAWIJORZYXZIF-FPLPWBNLNA-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+Na]+ |
| SMILES | CCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |