| SpectraBase Compound ID | A2WRMgefCvj |
|---|---|
| InChI | InChI=1S/C36H72NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41) |
| InChIKey | CCGNWNTVUQTWRA-UHFFFAOYNA-N |
| Mol Weight | 677.9 g/mol |
| Molecular Formula | C36H72NO8P |
| Exact Mass | 677.499555 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2Zgr9BqG7bz |
|---|---|
| Name | PE 31:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 677.499555272 u |
| Formula | C36H72NO8P |
| InChI | InChI=1S/C36H72NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41) |
| InChIKey | CCGNWNTVUQTWRA-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+Na]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(=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 |