| SpectraBase Compound ID | BJv9R66gcei |
|---|---|
| InChI | InChI=1S/C82H164NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-82(85)91-80(79-90-92(86,87)89-77-76-83)78-88-81(84)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h80H,3-79,83H2,1-2H3,(H,86,87) |
| InChIKey | FNYSBWKRIWETMX-UHFFFAOYNA-N |
| Mol Weight | 1323.2 g/mol |
| Molecular Formula | C82H164NO8P |
| Exact Mass | 1322.219458 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4TiMk7KDwzF |
|---|---|
| Name | PE 36:0_41:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1322.219458235 u |
| Formula | C82H164NO8P |
| InChI | InChI=1S/C82H164NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-82(85)91-80(79-90-92(86,87)89-77-76-83)78-88-81(84)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h80H,3-79,83H2,1-2H3,(H,86,87) |
| InChIKey | FNYSBWKRIWETMX-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |