| SpectraBase Compound ID | CO0SXpffRr0 |
|---|---|
| InChI | InChI=1S/C67H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-67(70)76-65(64-75-77(71,72)74-62-61-68)63-73-66(69)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-33,35-36,38-39,41-44,47-50,65H,3-4,9-10,15-16,21-22,25,28,31,34,37,40,45-46,51-64,68H2,1-2H3,(H,71,72)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,43-41-,44-42-,49-47-,50-48- |
| InChIKey | SQRDHSVLIWPNCP-RVSARWBMNA-N |
| Mol Weight | 1080.5 g/mol |
| Molecular Formula | C67H102NO8P |
| Exact Mass | 1079.734306 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CwXrmw3JnAN |
|---|---|
| Name | PE 22:5_40:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1079.734306238 u |
| Formula | C67H102NO8P |
| InChI | InChI=1S/C67H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-67(70)76-65(64-75-77(71,72)74-62-61-68)63-73-66(69)59-57-55-53-51-49-47-45-43-41-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-30,32-33,35-36,38-39,41-44,47-50,65H,3-4,9-10,15-16,21-22,25,28,31,34,37,40,45-46,51-64,68H2,1-2H3,(H,71,72)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,43-41-,44-42-,49-47-,50-48- |
| InChIKey | SQRDHSVLIWPNCP-RVSARWBMNA-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/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 |