| SpectraBase Compound ID | HQSF2RQ44rJ |
|---|---|
| InChI | InChI=1S/C49H97O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)55-6-3)45-54-48(50)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-5-2/h47H,4-46H2,1-3H3,(H,52,53) |
| InChIKey | PKIZAYWPAXQPPY-UHFFFAOYNA-N |
| Mol Weight | 845.3 g/mol |
| Molecular Formula | C49H97O8P |
| Exact Mass | 844.692107 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | H5JfUkpU9sL |
|---|---|
| Name | PEtOH 20:0_24:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 844.692107073 u |
| Formula | C49H97O8P |
| InChI | InChI=1S/C49H97O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)55-6-3)45-54-48(50)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-5-2/h47H,4-46H2,1-3H3,(H,52,53) |
| InChIKey | PKIZAYWPAXQPPY-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |