| SpectraBase Compound ID | HTohTOYwak0 |
|---|---|
| InChI | InChI=1S/C85H126NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56,59-62,65-68,83H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57-58,63-64,69-82,86H2,1-2H3,(H,89,90)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,49-47-,50-48-,55-53-,56-54-,61-59-,62-60-,67-65-,68-66- |
| InChIKey | PRGWGRIGURMVSA-CUTJYRLLNA-N |
| Mol Weight | 1320.9 g/mol |
| Molecular Formula | C85H126NO8P |
| Exact Mass | 1319.922107 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CgRt2WWsyJt |
|---|---|
| Name | PE 40:11_40:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1319.922107011 u |
| Formula | C85H126NO8P |
| InChI | InChI=1S/C85H126NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56,59-62,65-68,83H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57-58,63-64,69-82,86H2,1-2H3,(H,89,90)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,49-47-,50-48-,55-53-,56-54-,61-59-,62-60-,67-65-,68-66- |
| InChIKey | PRGWGRIGURMVSA-CUTJYRLLNA-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/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(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/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 |