| SpectraBase Compound ID | BVBqRkN3ChF |
|---|---|
| InChI | InChI=1S/C64H128NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-64(67)73-62(61-72-74(68,69)71-59-58-65)60-70-63(66)56-54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h62H,3-61,65H2,1-2H3,(H,68,69) |
| InChIKey | KQXVVVCQZHJKTL-UHFFFAOYNA-N |
| Mol Weight | 1070.7 g/mol |
| Molecular Formula | C64H128NO8P |
| Exact Mass | 1069.937757 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DlZ2k5wAE9Z |
|---|---|
| Name | PE 20:0_39:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1069.937757076 u |
| Formula | C64H128NO8P |
| InChI | InChI=1S/C64H128NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-64(67)73-62(61-72-74(68,69)71-59-58-65)60-70-63(66)56-54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h62H,3-61,65H2,1-2H3,(H,68,69) |
| InChIKey | KQXVVVCQZHJKTL-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |