| SpectraBase Compound ID | Dvs1qavJsbx |
|---|---|
| InChI | InChI=1S/C82H161NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(85)91-78(77-90-82(81(86)87)88-75-74-83(3,4)5)76-89-79(84)72-70-68-66-64-62-60-58-56-54-52-50-48-46-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h78,82H,6-77H2,1-5H3 |
| InChIKey | ZWOIXGPIEOSHCE-UHFFFAOYNA-N |
| Mol Weight | 1289.2 g/mol |
| Molecular Formula | C82H161NO8 |
| Exact Mass | 1288.222221 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9ggZm1B6FkB |
|---|---|
| Name | DGCC 31:0_41:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1288.222221140 u |
| Formula | C82H161NO8 |
| InChI | InChI=1S/C82H161NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(85)91-78(77-90-82(81(86)87)88-75-74-83(3,4)5)76-89-79(84)72-70-68-66-64-62-60-58-56-54-52-50-48-46-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h78,82H,6-77H2,1-5H3 |
| InChIKey | ZWOIXGPIEOSHCE-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |