| SpectraBase Compound ID | K9labkMV1Qm |
|---|---|
| InChI | InChI=1S/C54H86NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,52H,3-4,6,8-10,13,16,19,22,25,28,31,34,37,40-51,55H2,1-2H3,(H,58,59)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38- |
| InChIKey | KFHVPFDFYDUVKA-LMKUMJHZNA-N |
| Mol Weight | 908.3 g/mol |
| Molecular Formula | C54H86NO8P |
| Exact Mass | 907.609106 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7igoi1KpIJA |
|---|---|
| Name | PE 9:0_40:11 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 907.609105723 u |
| Formula | C54H86NO8P |
| InChI | InChI=1S/C54H86NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,52H,3-4,6,8-10,13,16,19,22,25,28,31,34,37,40-51,55H2,1-2H3,(H,58,59)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38- |
| InChIKey | KFHVPFDFYDUVKA-LMKUMJHZNA-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 | CCCCCCCCC(=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 |