| SpectraBase Compound ID | 9CuqdTLApTl |
|---|---|
| InChI | InChI=1S/C53H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-51(56)54-50(53(58)59)48-64-65(60,61)63-47-49(55)46-62-52(57)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,39,41,49-50,55H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-38,40,42-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b8-6-,14-12-,20-18-,29-26-,35-33-,41-39- |
| InChIKey | WXVUHTSXZWHRFY-QFLVRXTDNA-N |
| Mol Weight | 934.3 g/mol |
| Molecular Formula | C53H92NO10P |
| Exact Mass | 933.645885 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | M3pIVYBhv |
|---|---|
| Name | LNAPS 22:6/N-25:0 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 933.645885154 u |
| Formula | C53H92NO10P |
| InChI | InChI=1S/C53H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-51(56)54-50(53(58)59)48-64-65(60,61)63-47-49(55)46-62-52(57)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,39,41,49-50,55H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-38,40,42-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b8-6-,14-12-,20-18-,29-26-,35-33-,41-39- |
| InChIKey | WXVUHTSXZWHRFY-QFLVRXTDNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |