| SpectraBase Compound ID | GFAzSTxrVPB |
|---|---|
| InChI | InChI=1S/C26H49NO8/c1-6-8-10-12-14-16-23(28)33-20-22(35-24(29)17-15-13-11-9-7-2)21-34-26(25(30)31)32-19-18-27(3,4)5/h22,26H,6-21H2,1-5H3 |
| InChIKey | KZUNURPZKZKQRD-UHFFFAOYNA-N |
| Mol Weight | 503.7 g/mol |
| Molecular Formula | C26H49NO8 |
| Exact Mass | 503.345818 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | mQPhoCZWU8 |
|---|---|
| Name | DGCC 8:0_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 503.345817534 u |
| Formula | C26H49NO8 |
| InChI | InChI=1S/C26H49NO8/c1-6-8-10-12-14-16-23(28)33-20-22(35-24(29)17-15-13-11-9-7-2)21-34-26(25(30)31)32-19-18-27(3,4)5/h22,26H,6-21H2,1-5H3 |
| InChIKey | KZUNURPZKZKQRD-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 | CCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |