| SpectraBase Compound ID | 3CV5uu9JA1a |
|---|---|
| InChI | InChI=1S/C81H130NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-81(84)90-79(78-89-91(85,86)88-76-75-82)77-87-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,35-36,38-39,41-42,46,48,52,54,58,60,64,66,79H,3-4,9-10,15-16,21-22,27-28,30,32-34,37,40,43-45,47,49-51,53,55-57,59,61-63,65,67-78,82H2,1-2H3,(H,85,86)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,36-35-,39-38-,42-41-,48-46-,54-52-,60-58-,66-64- |
| InChIKey | KISRNIWUJBWNDF-MYOXMGEBNA-N |
| Mol Weight | 1276.9 g/mol |
| Molecular Formula | C81H130NO8P |
| Exact Mass | 1275.953407 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7jsHeogLJE4 |
|---|---|
| Name | PE 34:4_42:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1275.953407140 u |
| Formula | C81H130NO8P |
| InChI | InChI=1S/C81H130NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-81(84)90-79(78-89-91(85,86)88-76-75-82)77-87-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,35-36,38-39,41-42,46,48,52,54,58,60,64,66,79H,3-4,9-10,15-16,21-22,27-28,30,32-34,37,40,43-45,47,49-51,53,55-57,59,61-63,65,67-78,82H2,1-2H3,(H,85,86)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,36-35-,39-38-,42-41-,48-46-,54-52-,60-58-,66-64- |
| InChIKey | KISRNIWUJBWNDF-MYOXMGEBNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |