| SpectraBase Compound ID | 6DD3eU1iQ2C |
|---|---|
| InChI | InChI=1S/C47H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,29,31,35,37,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-28,30,32-34,36,38-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,31-29-,37-35- |
| InChIKey | LEAYZHWTNSXOGX-MEDNBGHANA-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 | GZ9Gmpihpks |
|---|---|
| Name | LNAPS 24:7/N-17:1 |
| 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/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,29,31,35,37,43-44,49H,3-4,6,8-10,12,14-15,20,23,26-28,30,32-34,36,38-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,31-29-,37-35- |
| InChIKey | LEAYZHWTNSXOGX-MEDNBGHANA-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)NC(COP(O)(=O)OCC(O)COC(=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 |