| SpectraBase Compound ID | HfBQNBFvIkE |
|---|---|
| InChI | InChI=1S/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40) |
| InChIKey | UNVVBZCYZBRZSQ-UHFFFAOYNA-N |
| Mol Weight | 664.0 g/mol |
| Molecular Formula | C36H74NO7P |
| Exact Mass | 663.520291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3hwaKXNOyHa |
|---|---|
| Name | PE O-18:0_13:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 663.520290718 u |
| Formula | C36H74NO7P |
| InChI | InChI=1S/C36H74NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h35H,3-34,37H2,1-2H3,(H,39,40) |
| InChIKey | UNVVBZCYZBRZSQ-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 | CCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |