| SpectraBase Compound ID | FcEopvATP5w |
|---|---|
| InChI | InChI=1S/C44H88NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49) |
| InChIKey | XCAGVBAXQYPDEM-UHFFFAOYNA-N |
| Mol Weight | 790.2 g/mol |
| Molecular Formula | C44H88NO8P |
| Exact Mass | 789.624756 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6RawHKsZJjl |
|---|---|
| Name | PE 8:0_31:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 789.624755788 u |
| Formula | C44H88NO8P |
| InChI | InChI=1S/C44H88NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49) |
| InChIKey | XCAGVBAXQYPDEM-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |