| SpectraBase Compound ID | BGDX2vtGIJ |
|---|---|
| InChI | InChI=1S/C65H100NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-65(68)74-63(62-73-75(69,70)72-60-59-66)61-71-64(67)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,43,47,49,53,55,63H,3-4,9-10,15-16,20,23,26,29,32,35,38,41-42,44-46,48,50-52,54,56-62,66H2,1-2H3,(H,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-18-,49-47-,55-53- |
| InChIKey | BSMYWJIDONWSLZ-XPSXKZEJNA-N |
| Mol Weight | 1054.5 g/mol |
| Molecular Formula | C65H100NO8P |
| Exact Mass | 1053.718656 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KH70IsD90e2 |
|---|---|
| Name | PE 18:5_42:10 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1053.718656174 u |
| Formula | C65H100NO8P |
| InChI | InChI=1S/C65H100NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-65(68)74-63(62-73-75(69,70)72-60-59-66)61-71-64(67)57-55-53-51-49-47-45-43-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,43,47,49,53,55,63H,3-4,9-10,15-16,20,23,26,29,32,35,38,41-42,44-46,48,50-52,54,56-62,66H2,1-2H3,(H,69,70)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-18-,49-47-,55-53- |
| InChIKey | BSMYWJIDONWSLZ-XPSXKZEJNA-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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |