| SpectraBase Compound ID | GU4biEE4LF6 |
|---|---|
| InChI | InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-18-16-14-12-10-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)/b21-20- |
| InChIKey | GGKJIOSZFLKAGO-MRCUWXFGNA-N |
| Mol Weight | 731.0 g/mol |
| Molecular Formula | C41H79O8P |
| Exact Mass | 730.551256 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 20YNvvNrUY3 |
|---|---|
| Name | PEtOH 15:0_21:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 730.551256494 u |
| Formula | C41H79O8P |
| InChI | InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-18-16-14-12-10-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)/b21-20- |
| InChIKey | GGKJIOSZFLKAGO-MRCUWXFGNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |