| SpectraBase Compound ID | 5vF2fUmtQXV |
|---|---|
| InChI | InChI=1S/C39H71NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(42)48-35(34-47-39(38(43)44)45-32-31-40(3,4)5)33-46-36(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13-16,35,39H,6-12,17-34H2,1-5H3/b15-13-,16-14- |
| InChIKey | KBQICFQUQJAHNQ-VMNXYWKNNA-N |
| Mol Weight | 682.0 g/mol |
| Molecular Formula | C39H71NO8 |
| Exact Mass | 681.517968 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FgIM1C2y09q |
|---|---|
| Name | DGCC 14:1_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 681.517968242 u |
| Formula | C39H71NO8 |
| InChI | InChI=1S/C39H71NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(42)48-35(34-47-39(38(43)44)45-32-31-40(3,4)5)33-46-36(41)29-27-25-23-21-19-17-15-13-11-9-7-2/h13-16,35,39H,6-12,17-34H2,1-5H3/b15-13-,16-14- |
| InChIKey | KBQICFQUQJAHNQ-VMNXYWKNNA-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 | CCCCC\C=C/CCCCCCCC(=O)OC(COC(OCC[N+](C)(C)C)C([O-])=O)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |