| SpectraBase Compound ID | 1ECPqrYfBMq |
|---|---|
| InChI | InChI=1S/C51H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52)48-56-46-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-28,31,33,37,39,50H,3-5,7,9-11,13,16,19,22,25,29-30,32,34-36,38,40-49,52H2,1-2H3,(H,54,55)/b8-6-,14-12-,17-15-,20-18-,23-21-,27-24-,28-26-,33-31-,39-37- |
| InChIKey | FKWLGWNTIKZRCE-FRRUOSDENA-N |
| Mol Weight | 856.2 g/mol |
| Molecular Formula | C51H86NO7P |
| Exact Mass | 855.614191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KG8mndPXBs8 |
|---|---|
| Name | PE O-22:6_24:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 855.614191104 u |
| Formula | C51H86NO7P |
| InChI | InChI=1S/C51H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52)48-56-46-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,26-28,31,33,37,39,50H,3-5,7,9-11,13,16,19,22,25,29-30,32,34-36,38,40-49,52H2,1-2H3,(H,54,55)/b8-6-,14-12-,17-15-,20-18-,23-21-,27-24-,28-26-,33-31-,39-37- |
| InChIKey | FKWLGWNTIKZRCE-FRRUOSDENA-N |
| Ion Polarity | N |
| 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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |