| SpectraBase Compound ID | DZTMdM1AUKA |
|---|---|
| InChI | InChI=1S/C50H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,38,40,48,52H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-37,39,41-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,19-17-,22-20-,24-23-,28-26-,34-32-,40-38- |
| InChIKey | GQYPSOZDSJPEGZ-GUPCEZHONA-N |
| Mol Weight | 858.2 g/mol |
| Molecular Formula | C50H84NO8P |
| Exact Mass | 857.593456 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gcp8eWHwYhF |
|---|---|
| Name | LNAPE 21:1/N-24:7 |
| Classification | Glycerophospholipids [GP] |
| Comments | N-acyl-lysophosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 857.593455659 u |
| Formula | C50H84NO8P |
| InChI | InChI=1S/C50H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-49(53)51-44-45-58-60(55,56)59-47-48(52)46-57-50(54)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,38,40,48,52H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-37,39,41-47H2,1-2H3,(H,51,53)(H,55,56)/b7-5-,13-11-,19-17-,22-20-,24-23-,28-26-,34-32-,40-38- |
| InChIKey | GQYPSOZDSJPEGZ-GUPCEZHONA-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\C=C/CCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCCNC(=O)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 |