| SpectraBase Compound ID | FSPj7WFTkcf |
|---|---|
| InChI | InChI=1S/C54H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55)51-59-49-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29,31,35,37,53H,3-4,6,8-10,12,14-16,18,21,25,28,30,32-34,36,38-52,55H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,31-29-,37-35- |
| InChIKey | MCMFDJZCWWJIBN-OKCBHFBKNA-N |
| Mol Weight | 900.3 g/mol |
| Molecular Formula | C54H94NO7P |
| Exact Mass | 899.676791 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IURKVY2f8xM |
|---|---|
| Name | PE O-21:1_28:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 899.676791362 u |
| Formula | C54H94NO7P |
| InChI | InChI=1S/C54H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55)51-59-49-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29,31,35,37,53H,3-4,6,8-10,12,14-16,18,21,25,28,30,32-34,36,38-52,55H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,31-29-,37-35- |
| InChIKey | MCMFDJZCWWJIBN-OKCBHFBKNA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(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 |