| SpectraBase Compound ID | 9zfe4h4V58Q |
|---|---|
| InChI | InChI=1S/C45H89O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)51-6-3)41-50-44(46)39-37-35-33-31-29-16-14-12-10-8-5-2/h43H,4-42H2,1-3H3,(H,48,49) |
| InChIKey | XGKSRTBXWLQPTI-UHFFFAOYNA-N |
| Mol Weight | 789.2 g/mol |
| Molecular Formula | C45H89O8P |
| Exact Mass | 788.629507 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GYrzFnc4wvS |
|---|---|
| Name | PEtOH 14:0_26:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.629506816 u |
| Formula | C45H89O8P |
| InChI | InChI=1S/C45H89O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)51-6-3)41-50-44(46)39-37-35-33-31-29-16-14-12-10-8-5-2/h43H,4-42H2,1-3H3,(H,48,49) |
| InChIKey | XGKSRTBXWLQPTI-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |