| SpectraBase Compound ID | 3R5ZkAp4jVh |
|---|---|
| InChI | InChI=1S/C55H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,33,37,39,43,45,53H,3-4,9-10,15-16,20,23,26,29-32,34-36,38,40-42,44,46-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,33-18-,39-37-,45-43- |
| InChIKey | WJAIGGYGQHHPGY-OBYLMLFNNA-N |
| Mol Weight | 922.3 g/mol |
| Molecular Formula | C55H88NO8P |
| Exact Mass | 921.624756 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GG8fgx1Mm01 |
|---|---|
| Name | PE 18:5_32:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 921.624755788 u |
| Formula | C55H88NO8P |
| InChI | InChI=1S/C55H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-33-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,33,37,39,43,45,53H,3-4,9-10,15-16,20,23,26,29-32,34-36,38,40-42,44,46-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,33-18-,39-37-,45-43- |
| InChIKey | WJAIGGYGQHHPGY-OBYLMLFNNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)OC(COC(=O)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 |