| SpectraBase Compound ID | ByUgc0kfqsp |
|---|---|
| InChI | InChI=1S/C47H91O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)53-6-3)43-52-46(48)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3,(H,50,51)/b23-22- |
| InChIKey | PDHMSRNHFUNVES-FCQUAONHNA-N |
| Mol Weight | 815.2 g/mol |
| Molecular Formula | C47H91O8P |
| Exact Mass | 814.645157 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6RxB27FY0Nh |
|---|---|
| Name | PEtOH 18:0_24:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 814.645156880 u |
| Formula | C47H91O8P |
| InChI | InChI=1S/C47H91O8P/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)53-6-3)43-52-46(48)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-5-2/h22-23,45H,4-21,24-44H2,1-3H3,(H,50,51)/b23-22- |
| InChIKey | PDHMSRNHFUNVES-FCQUAONHNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |