| SpectraBase Compound ID | HD4a9pdofPK |
|---|---|
| InChI | InChI=1S/C55H96NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(57)63-54(53-62-64(58,59)61-51-49-56)52-60-50-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,27-28,30,32,36,38,54H,3-4,6,8-10,12,14-16,21-22,24,26,29,31,33-35,37,39-53,56H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,20-18-,25-23-,28-27-,32-30-,38-36- |
| InChIKey | DFPJZAKDNFVDBT-FSHXWIDBNA-N |
| Mol Weight | 914.3 g/mol |
| Molecular Formula | C55H96NO7P |
| Exact Mass | 913.692441 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AAvzzo1Ieyh |
|---|---|
| Name | PE O-22:1_28:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 913.692441426 u |
| Formula | C55H96NO7P |
| InChI | InChI=1S/C55H96NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-55(57)63-54(53-62-64(58,59)61-51-49-56)52-60-50-47-45-43-41-39-37-35-33-31-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,27-28,30,32,36,38,54H,3-4,6,8-10,12,14-16,21-22,24,26,29,31,33-35,37,39-53,56H2,1-2H3,(H,58,59)/b7-5-,13-11-,19-17-,20-18-,25-23-,28-27-,32-30-,38-36- |
| InChIKey | DFPJZAKDNFVDBT-FSHXWIDBNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |