| SpectraBase Compound ID | 7G9ZyGHsYaN |
|---|---|
| InChI | InChI=1S/C46H92NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-8-6-4-2/h44H,3-43,47H2,1-2H3,(H,50,51) |
| InChIKey | OKTZBVUHWWBHQV-UHFFFAOYNA-N |
| Mol Weight | 818.2 g/mol |
| Molecular Formula | C46H92NO8P |
| Exact Mass | 817.656056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6UXziUpFubZ |
|---|---|
| Name | PE 8:0_33:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 817.656055916 u |
| Formula | C46H92NO8P |
| InChI | InChI=1S/C46H92NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-8-6-4-2/h44H,3-43,47H2,1-2H3,(H,50,51) |
| InChIKey | OKTZBVUHWWBHQV-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |