| SpectraBase Compound ID | AhpquxHXC97 |
|---|---|
| InChI | InChI=1S/C33H66NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38) |
| InChIKey | QXUOBHOTYPUTAR-UHFFFAOYNA-N |
| Mol Weight | 635.9 g/mol |
| Molecular Formula | C33H66NO8P |
| Exact Mass | 635.452605 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5nwijBjLqUp |
|---|---|
| Name | PE 8:0_20:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 635.452605079 u |
| Formula | C33H66NO8P |
| InChI | InChI=1S/C33H66NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34)29-39-32(35)25-23-21-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38) |
| InChIKey | QXUOBHOTYPUTAR-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 | CCCCCCCCCCCCCCCCCCCC(=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 |