| SpectraBase Compound ID | dx3VW6gXMt |
|---|---|
| InChI | InChI=1S/C53H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54)49-59-52(55)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,31,35,37,41,43,51H,3-4,9-10,15-16,20,23,26-30,32-34,36,38-40,42,44-50,54H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,31-18-,37-35-,43-41- |
| InChIKey | BARKBZXRUSNGMZ-MICYJFQRNA-N |
| Mol Weight | 896.2 g/mol |
| Molecular Formula | C53H86NO8P |
| Exact Mass | 895.609106 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 42xqMOuAzWG |
|---|---|
| Name | PE 18:5_30:5 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 895.609105723 u |
| Formula | C53H86NO8P |
| InChI | InChI=1S/C53H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54)49-59-52(55)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,31,35,37,41,43,51H,3-4,9-10,15-16,20,23,26-30,32-34,36,38-40,42,44-50,54H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,31-18-,37-35-,43-41- |
| InChIKey | BARKBZXRUSNGMZ-MICYJFQRNA-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/CCCCCCCCCCCCCC(=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 |