| SpectraBase Compound ID | JomxbAx6VN4 |
|---|---|
| InChI | InChI=1S/C81H136NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(83)87-77-79(78-89-91(85,86)88-76-75-82)90-81(84)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,43,46,50,52,56,58,62,64,79H,3-4,9-10,15-16,21-22,27-29,31,33-42,44-45,47-49,51,53-55,57,59-61,63,65-78,82H2,1-2H3,(H,85,86)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,46-43-,52-50-,58-56-,64-62- |
| InChIKey | GZFZSTNHIOTPOT-RQFVVRPYNA-N |
| Mol Weight | 1283.0 g/mol |
| Molecular Formula | C81H136NO8P |
| Exact Mass | 1282.000357 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EIWOD4mVilv |
|---|---|
| Name | PE 42:4_34:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1282.000357333 u |
| Formula | C81H136NO8P |
| InChI | InChI=1S/C81H136NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(83)87-77-79(78-89-91(85,86)88-76-75-82)90-81(84)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30,32,43,46,50,52,56,58,62,64,79H,3-4,9-10,15-16,21-22,27-29,31,33-42,44-45,47-49,51,53-55,57,59-61,63,65-78,82H2,1-2H3,(H,85,86)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-,46-43-,52-50-,58-56-,64-62- |
| InChIKey | GZFZSTNHIOTPOT-RQFVVRPYNA-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/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |