| SpectraBase Compound ID | 862HSm7gdoK |
|---|---|
| InChI | InChI=1S/C45H86O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-51-37-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)53-41(47)34-32-30-28-26-14-12-10-8-6-4-2/h8,10,39-40,42-46,48-50H,3-7,9,11-38H2,1-2H3/b10-8- |
| InChIKey | NSLORTBVEHIIQH-NTMALXAHNA-N |
| Mol Weight | 771.2 g/mol |
| Molecular Formula | C45H86O9 |
| Exact Mass | 770.627184 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A0lZyzhBbCS |
|---|---|
| Name | MGDG O-23:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 770.627184340 u |
| Formula | C45H86O9 |
| InChI | InChI=1S/C45H86O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-51-37-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)53-41(47)34-32-30-28-26-14-12-10-8-6-4-2/h8,10,39-40,42-46,48-50H,3-7,9,11-38H2,1-2H3/b10-8- |
| InChIKey | NSLORTBVEHIIQH-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |