| SpectraBase Compound ID | 739Fm21pjNr |
|---|---|
| InChI | InChI=1S/C29H54O9/c1-3-5-7-9-10-11-12-13-14-15-17-19-35-21-23(37-25(31)18-16-8-6-4-2)22-36-29-28(34)27(33)26(32)24(20-30)38-29/h7,9,23-24,26-30,32-34H,3-6,8,10-22H2,1-2H3/b9-7- |
| InChIKey | MKOFXLAAPCQUPP-CLFYSBASNA-N |
| Mol Weight | 546.7 g/mol |
| Molecular Formula | C29H54O9 |
| Exact Mass | 546.376783 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3PyjnGNlkT0 |
|---|---|
| Name | MGDG O-13:1_7:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 546.376783310 u |
| Formula | C29H54O9 |
| InChI | InChI=1S/C29H54O9/c1-3-5-7-9-10-11-12-13-14-15-17-19-35-21-23(37-25(31)18-16-8-6-4-2)22-36-29-28(34)27(33)26(32)24(20-30)38-29/h7,9,23-24,26-30,32-34H,3-6,8,10-22H2,1-2H3/b9-7- |
| InChIKey | MKOFXLAAPCQUPP-CLFYSBASNA-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 | CCCCCCC(=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 |