| SpectraBase Compound ID | 4tivLDkRhW7 |
|---|---|
| InChI | InChI=1S/C42H79NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(45)51-38(36-49-39(44)32-30-28-26-13-11-9-7-2)37-50-42(41(46)47)48-35-34-43(3,4)5/h17-18,38,42H,6-16,19-37H2,1-5H3/b18-17- |
| InChIKey | FVYSFWZWGGJDDJ-ZCXUNETKNA-N |
| Mol Weight | 726.1 g/mol |
| Molecular Formula | C42H79NO8 |
| Exact Mass | 725.580568 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 21bnxRqeMke |
|---|---|
| Name | DGCC 10:0_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 725.580568500 u |
| Formula | C42H79NO8 |
| InChI | InChI=1S/C42H79NO8/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(45)51-38(36-49-39(44)32-30-28-26-13-11-9-7-2)37-50-42(41(46)47)48-35-34-43(3,4)5/h17-18,38,42H,6-16,19-37H2,1-5H3/b18-17- |
| InChIKey | FVYSFWZWGGJDDJ-ZCXUNETKNA-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 | CCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |