| SpectraBase Compound ID | 9qXluNOgHOy |
|---|---|
| InChI | InChI=1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(48)53-37-40(46)38-54-56(51,52)55-39-41(44(49)50)45-42(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,30,32,40-41,46H,3-4,6,9,12,15,19,22-23,25,27-29,31,33-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30- |
| InChIKey | HKKKXZAPVACJHJ-YVVDXQGONA-N |
| Mol Weight | 804.0 g/mol |
| Molecular Formula | C44H70NO10P |
| Exact Mass | 803.473734 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DkUKTigGjbt |
|---|---|
| Name | LNAPS 22:6/N-16:2 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 803.473734446 u |
| Formula | C44H70NO10P |
| InChI | InChI=1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(48)53-37-40(46)38-54-56(51,52)55-39-41(44(49)50)45-42(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,30,32,40-41,46H,3-4,6,9,12,15,19,22-23,25,27-29,31,33-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30- |
| InChIKey | HKKKXZAPVACJHJ-YVVDXQGONA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)NC(COP(O)(=O)OCC(O)COC(=O)CC\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 |