| SpectraBase Compound ID | LglBsR9iGjk |
|---|---|
| InChI | InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(54)59-43-46(52)44-60-62(57,58)61-45-47(50(55)56)51-48(53)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27-28,30,34,36,46-47,52H,3-4,6,8-10,12,14-16,20,23,26,29,31-33,35,37-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,22-21-,25-24-,27-18-,30-28-,36-34- |
| InChIKey | TZASIAGEUKQXIZ-KBXMKZKONA-N |
| Mol Weight | 888.2 g/mol |
| Molecular Formula | C50H82NO10P |
| Exact Mass | 887.567635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JaVbVdQITro |
|---|---|
| Name | LNAPS 26:7/N-18:1 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 887.567634832 u |
| Formula | C50H82NO10P |
| InChI | InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(54)59-43-46(52)44-60-62(57,58)61-45-47(50(55)56)51-48(53)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27-28,30,34,36,46-47,52H,3-4,6,8-10,12,14-16,20,23,26,29,31-33,35,37-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,22-21-,25-24-,27-18-,30-28-,36-34- |
| InChIKey | TZASIAGEUKQXIZ-KBXMKZKONA-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 | CCCCCCCC\C=C/CCCCCCCC(=O)NC(COP(O)(=O)OCC(O)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |