| SpectraBase Compound ID | 2S6GpaxIefk |
|---|---|
| InChI | InChI=1S/C42H84NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-10-8-6-4-2/h40H,3-39,43H2,1-2H3,(H,46,47) |
| InChIKey | AKOGQYKVGHLHFF-UHFFFAOYNA-N |
| Mol Weight | 762.1 g/mol |
| Molecular Formula | C42H84NO8P |
| Exact Mass | 761.593456 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FOXBvGUVQ1M |
|---|---|
| Name | PE 9:0_28:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 761.593455659 u |
| Formula | C42H84NO8P |
| InChI | InChI=1S/C42H84NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-10-8-6-4-2/h40H,3-39,43H2,1-2H3,(H,46,47) |
| InChIKey | AKOGQYKVGHLHFF-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |