| SpectraBase Compound ID | BdxQQKEiEI4 |
|---|---|
| InChI | InChI=1S/C55H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26-27,29-30,32-33,35-38,53H,3-4,9-10,15-16,19,22,25,28,31,34,39-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35-,38-36- |
| InChIKey | DTNAXAJLXBBJNW-UDPRQTLDNA-N |
| Mol Weight | 920.3 g/mol |
| Molecular Formula | C55H86NO8P |
| Exact Mass | 919.609106 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4NovOklwv2L |
|---|---|
| Name | PE 16:3_34:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 919.609105723 u |
| Formula | C55H86NO8P |
| InChI | InChI=1S/C55H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-55(58)64-53(52-63-65(59,60)62-50-49-56)51-61-54(57)47-45-43-41-39-37-35-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-24,26-27,29-30,32-33,35-38,53H,3-4,9-10,15-16,19,22,25,28,31,34,39-52,56H2,1-2H3,(H,59,60)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35-,38-36- |
| InChIKey | DTNAXAJLXBBJNW-UDPRQTLDNA-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/CCCCCC(=O)OCC(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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |