| SpectraBase Compound ID | 7ka19uoatmb |
|---|---|
| InChI | InChI=1S/C36H65NO8/c1-6-8-10-12-14-16-18-20-22-24-26-33(38)43-30-32(31-44-36(35(40)41)42-29-28-37(3,4)5)45-34(39)27-25-23-21-19-17-15-13-11-9-7-2/h10-13,32,36H,6-9,14-31H2,1-5H3/b12-10-,13-11- |
| InChIKey | PVFFFIVDMJEDPQ-MIMPSMLTNA-N |
| Mol Weight | 639.9 g/mol |
| Molecular Formula | C36H65NO8 |
| Exact Mass | 639.471018 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8Sw6M8EgZBN |
|---|---|
| Name | DGCC 13:1_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 639.471018049 u |
| Formula | C36H65NO8 |
| InChI | InChI=1S/C36H65NO8/c1-6-8-10-12-14-16-18-20-22-24-26-33(38)43-30-32(31-44-36(35(40)41)42-29-28-37(3,4)5)45-34(39)27-25-23-21-19-17-15-13-11-9-7-2/h10-13,32,36H,6-9,14-31H2,1-5H3/b12-10-,13-11- |
| InChIKey | PVFFFIVDMJEDPQ-MIMPSMLTNA-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 | CCC\C=C/CCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |