| SpectraBase Compound ID | 1XEwCoDmnsh |
|---|---|
| InChI | InChI=1S/C89H154NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-88(91)95-85-87(86-97-99(93,94)96-84-83-90)98-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,42,44,48,50,54,56,60,62,66,68,87H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-41,43,45-47,49,51-53,55,57-59,61,63-65,67,69-86,90H2,1-2H3,(H,93,94)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-,44-42-,50-48-,56-54-,62-60-,68-66- |
| InChIKey | OLLXJNLUEVPGIM-NEGIDKMENA-N |
| Mol Weight | 1397.2 g/mol |
| Molecular Formula | C89H154NO8P |
| Exact Mass | 1396.141208 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LpZo7j1m6FF |
|---|---|
| Name | PE 42:1_42:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1396.141207913 u |
| Formula | C89H154NO8P |
| InChI | InChI=1S/C89H154NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-88(91)95-85-87(86-97-99(93,94)96-84-83-90)98-89(92)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,42,44,48,50,54,56,60,62,66,68,87H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-41,43,45-47,49,51-53,55,57-59,61,63-65,67,69-86,90H2,1-2H3,(H,93,94)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-,44-42-,50-48-,56-54-,62-60-,68-66- |
| InChIKey | OLLXJNLUEVPGIM-NEGIDKMENA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\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 |