| SpectraBase Compound ID | DvNx1LEPFSC |
|---|---|
| InChI | InChI=1S/C65H116NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-53-55-57-64(67)71-61-63(62-73-75(69,70)72-60-59-66)74-65(68)58-56-54-52-50-48-46-44-42-39-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,39,42,46,48,52,54,63H,3-5,7,9-11,13,15-17,19,22,24-38,40-41,43-45,47,49-51,53,55-62,66H2,1-2H3,(H,69,70)/b8-6-,14-12-,20-18-,23-21-,42-39-,48-46-,54-52- |
| InChIKey | LJGBXRITRZPMGY-MYTJOEKVNA-N |
| Mol Weight | 1070.6 g/mol |
| Molecular Formula | C65H116NO8P |
| Exact Mass | 1069.843857 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C6Fd0d5YwjC |
|---|---|
| Name | PE 38:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1069.843856689 u |
| Formula | C65H116NO8P |
| InChI | InChI=1S/C65H116NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-53-55-57-64(67)71-61-63(62-73-75(69,70)72-60-59-66)74-65(68)58-56-54-52-50-48-46-44-42-39-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,39,42,46,48,52,54,63H,3-5,7,9-11,13,15-17,19,22,24-38,40-41,43-45,47,49-51,53,55-62,66H2,1-2H3,(H,69,70)/b8-6-,14-12-,20-18-,23-21-,42-39-,48-46-,54-52- |
| InChIKey | LJGBXRITRZPMGY-MYTJOEKVNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\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 |