| SpectraBase Compound ID | 9bqD2RYpMWh |
|---|---|
| InChI | InChI=1S/C57H94NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58)53-63-56(59)49-47-45-43-41-39-37-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,26-27,29-30,32-33,35-36,55H,3-4,6,8-10,12,15,19,22,25,28,31,34,37-54,58H2,1-2H3,(H,61,62)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35- |
| InChIKey | WGBLWVHWWVJIMT-GRNJWNAHNA-N |
| Mol Weight | 952.4 g/mol |
| Molecular Formula | C57H94NO8P |
| Exact Mass | 951.671706 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DTFFWYM28IQ |
|---|---|
| Name | PE 16:1_36:9 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 951.671705981 u |
| Formula | C57H94NO8P |
| InChI | InChI=1S/C57H94NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58)53-63-56(59)49-47-45-43-41-39-37-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,23-24,26-27,29-30,32-33,35-36,55H,3-4,6,8-10,12,15,19,22,25,28,31,34,37-54,58H2,1-2H3,(H,61,62)/b7-5-,13-11-,16-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35- |
| InChIKey | WGBLWVHWWVJIMT-GRNJWNAHNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\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 |