| SpectraBase Compound ID | 5vDicLpVc5c |
|---|---|
| InChI | InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,41-42,45-49,52-54H,3-16,18,20-40H2,1-2H3/b19-17- |
| InChIKey | JSRLPPAGUNPVAO-ZPHPHTNENA-N |
| Mol Weight | 827.2 g/mol |
| Molecular Formula | C48H90O10 |
| Exact Mass | 826.653399 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ImJf3nMgjfJ |
|---|---|
| Name | MGDG 17:0_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 826.653399088 u |
| Formula | C48H90O10 |
| InChI | InChI=1S/C48H90O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,41-42,45-49,52-54H,3-16,18,20-40H2,1-2H3/b19-17- |
| InChIKey | JSRLPPAGUNPVAO-ZPHPHTNENA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |