| SpectraBase Compound ID | 34eKAt1duA2 |
|---|---|
| InChI | InChI=1S/C48H90O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(50)56-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)40-54-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18-21,42-43,45-49,51-53H,3-17,22-41H2,1-2H3/b20-18-,21-19- |
| InChIKey | IGSRDYCUMDTBOH-AUYXYSRINA-N |
| Mol Weight | 811.2 g/mol |
| Molecular Formula | C48H90O9 |
| Exact Mass | 810.658484 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 56TCq1gDZdO |
|---|---|
| Name | MGDG O-18:1_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 810.658484469 u |
| Formula | C48H90O9 |
| InChI | InChI=1S/C48H90O9/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(50)56-42(41-55-48-47(53)46(52)45(51)43(39-49)57-48)40-54-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h18-21,42-43,45-49,51-53H,3-17,22-41H2,1-2H3/b20-18-,21-19- |
| InChIKey | IGSRDYCUMDTBOH-AUYXYSRINA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |