| SpectraBase Compound ID | HXrP1cVoM1F |
|---|---|
| InChI | InChI=1S/C56H107NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(59)65-52(51-64-56(55(60)61)62-49-48-57(3,4)5)50-63-53(58)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h24-25,52,56H,6-23,26-51H2,1-5H3/b25-24- |
| InChIKey | JZZDOKVHRRQQOE-IZHYLOQSNA-N |
| Mol Weight | 922.5 g/mol |
| Molecular Formula | C56H107NO8 |
| Exact Mass | 921.799669 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KSQZteQKndQ |
|---|---|
| Name | DGCC 20:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 921.799669401 u |
| Formula | C56H107NO8 |
| InChI | InChI=1S/C56H107NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(59)65-52(51-64-56(55(60)61)62-49-48-57(3,4)5)50-63-53(58)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h24-25,52,56H,6-23,26-51H2,1-5H3/b25-24- |
| InChIKey | JZZDOKVHRRQQOE-IZHYLOQSNA-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |