| SpectraBase Compound ID | H2yXF2a7eq6 |
|---|---|
| InChI | InChI=1S/C50H96O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(52)58-44(43-57-50-49(55)48(54)47(53)45(41-51)59-50)42-56-40-38-36-34-32-30-14-12-10-8-6-4-2/h8,10,44-45,47-51,53-55H,3-7,9,11-43H2,1-2H3/b10-8- |
| InChIKey | PIJVPCOECGHIRE-NTMALXAHNA-N |
| Mol Weight | 841.3 g/mol |
| Molecular Formula | C50H96O9 |
| Exact Mass | 840.705435 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 65cjHb7CuCK |
|---|---|
| Name | MGDG O-13:1_28:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 840.705434662 u |
| Formula | C50H96O9 |
| InChI | InChI=1S/C50H96O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(52)58-44(43-57-50-49(55)48(54)47(53)45(41-51)59-50)42-56-40-38-36-34-32-30-14-12-10-8-6-4-2/h8,10,44-45,47-51,53-55H,3-7,9,11-43H2,1-2H3/b10-8- |
| InChIKey | PIJVPCOECGHIRE-NTMALXAHNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |