| SpectraBase Compound ID | 654hraosl39 |
|---|---|
| InChI | InChI=1S/C54H104O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-60-46-48(47-61-54-53(59)52(58)51(57)49(45-55)63-54)62-50(56)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h16,18,48-49,51-55,57-59H,3-15,17,19-47H2,1-2H3/b18-16- |
| InChIKey | XRZWCSUJYPMVRG-VLGSPTGONA-N |
| Mol Weight | 897.4 g/mol |
| Molecular Formula | C54H104O9 |
| Exact Mass | 896.768035 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FpEsDia5DGJ |
|---|---|
| Name | MGDG O-28:0_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 896.768034920 u |
| Formula | C54H104O9 |
| InChI | InChI=1S/C54H104O9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-60-46-48(47-61-54-53(59)52(58)51(57)49(45-55)63-54)62-50(56)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h16,18,48-49,51-55,57-59H,3-15,17,19-47H2,1-2H3/b18-16- |
| InChIKey | XRZWCSUJYPMVRG-VLGSPTGONA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |