| SpectraBase Compound ID | 3H4I4p2meQL |
|---|---|
| InChI | InChI=1S/C55H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(58)56-52(55(60)61)50-66-67(62,63)65-49-51(57)48-64-54(59)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,35,37,41,43,51-52,57H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-34,36,38-40,42,44-50H2,1-2H3,(H,56,58)(H,60,61)(H,62,63)/b8-6-,14-12-,20-18-,31-28-,37-35-,43-41- |
| InChIKey | VEXILJYILOTKPB-FKBGVHQGNA-N |
| Mol Weight | 962.3 g/mol |
| Molecular Formula | C55H96NO10P |
| Exact Mass | 961.677185 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5VgtDyaRo8X |
|---|---|
| Name | LNAPS 22:6/N-27:0 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 961.677185283 u |
| Formula | C55H96NO10P |
| InChI | InChI=1S/C55H96NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-53(58)56-52(55(60)61)50-66-67(62,63)65-49-51(57)48-64-54(59)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,31,35,37,41,43,51-52,57H,3-5,7,9-11,13,15-17,19,21-27,29-30,32-34,36,38-40,42,44-50H2,1-2H3,(H,56,58)(H,60,61)(H,62,63)/b8-6-,14-12-,20-18-,31-28-,37-35-,43-41- |
| InChIKey | VEXILJYILOTKPB-FKBGVHQGNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |