| SpectraBase Compound ID | 3QPbaAlqCm0 |
|---|---|
| InChI | InChI=1S/C47H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)48-44(47(52)53)42-58-59(54,55)57-41-43(49)40-56-46(51)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,28,30,34,36,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-27,29,31-33,35,37-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | LVEYKVJRWBMRMT-XIQWBLJMNA-N |
| Mol Weight | 846.1 g/mol |
| Molecular Formula | C47H76NO10P |
| Exact Mass | 845.520685 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KmD8o3ROR |
|---|---|
| Name | LNAPS 17:1/N-24:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 845.520684639 u |
| Formula | C47H76NO10P |
| InChI | InChI=1S/C47H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)48-44(47(52)53)42-58-59(54,55)57-41-43(49)40-56-46(51)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,28,30,34,36,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-27,29,31-33,35,37-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,30-28-,36-34- |
| InChIKey | LVEYKVJRWBMRMT-XIQWBLJMNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(NC(=O)C\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 |