| SpectraBase Compound ID | 2s9VkUNVsMa |
|---|---|
| InChI | InChI=1S/C85H134NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-85(88)94-83(82-93-95(89,90)92-80-79-86)81-91-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,40-41,44,46,50,52,56,58,62,64,68,70,83H,3-4,9-10,15-16,21-22,27-28,33-34,39,42-43,45,47-49,51,53-55,57,59-61,63,65-67,69,71-82,86H2,1-2H3,(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-,41-40-,46-44-,52-50-,58-56-,64-62-,70-68- |
| InChIKey | BZVWAQOVARNXDM-ZNQJQGDNNA-N |
| Mol Weight | 1329.0 g/mol |
| Molecular Formula | C85H134NO8P |
| Exact Mass | 1327.984707 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6pJamkouF8Z |
|---|---|
| Name | PE 38:6_42:12 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1327.984707269 u |
| Formula | C85H134NO8P |
| InChI | InChI=1S/C85H134NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-85(88)94-83(82-93-95(89,90)92-80-79-86)81-91-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,40-41,44,46,50,52,56,58,62,64,68,70,83H,3-4,9-10,15-16,21-22,27-28,33-34,39,42-43,45,47-49,51,53-55,57,59-61,63,65-67,69,71-82,86H2,1-2H3,(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-,41-40-,46-44-,52-50-,58-56-,64-62-,70-68- |
| InChIKey | BZVWAQOVARNXDM-ZNQJQGDNNA-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/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(=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 |