| SpectraBase Compound ID | TEEib0kYu3 |
|---|---|
| InChI | InChI=1S/C47H94NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-8-6-4-2/h45H,3-44,48H2,1-2H3,(H,51,52) |
| InChIKey | DKPFBJHDCWSBBC-UHFFFAOYNA-N |
| Mol Weight | 832.2 g/mol |
| Molecular Formula | C47H94NO8P |
| Exact Mass | 831.671706 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2J2IOktg9yl |
|---|---|
| Name | PE 8:0_34:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 831.671705981 u |
| Formula | C47H94NO8P |
| InChI | InChI=1S/C47H94NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-8-6-4-2/h45H,3-44,48H2,1-2H3,(H,51,52) |
| InChIKey | DKPFBJHDCWSBBC-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |