| SpectraBase Compound ID | HdOuROuC8bw |
|---|---|
| InChI | InChI=1S/C54H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(57)55-51(54(59)60)49-65-66(61,62)64-48-50(56)47-63-53(58)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,31,33,37,39,50-51,56H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-30,32,34-36,38,40-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b7-5-,13-11-,19-17-,24-23-,28-26-,33-31-,39-37- |
| InChIKey | DUJGFFKYLDGALU-KIMNIOJENA-N |
| Mol Weight | 946.3 g/mol |
| Molecular Formula | C54H92NO10P |
| Exact Mass | 945.645885 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CJf457ESj9P |
|---|---|
| Name | LNAPS 22:0/N-26:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 945.645885154 u |
| Formula | C54H92NO10P |
| InChI | InChI=1S/C54H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(57)55-51(54(59)60)49-65-66(61,62)64-48-50(56)47-63-53(58)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26,28,31,33,37,39,50-51,56H,3-4,6,8-10,12,14-16,18,20-22,25,27,29-30,32,34-36,38,40-49H2,1-2H3,(H,55,57)(H,59,60)(H,61,62)/b7-5-,13-11-,19-17-,24-23-,28-26-,33-31-,39-37- |
| InChIKey | DUJGFFKYLDGALU-KIMNIOJENA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(NC(=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 |