| SpectraBase Compound ID | KlfEobC2mKi |
|---|---|
| InChI | InChI=1S/C51H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,53H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | WVSANYGEQBZPKL-QMJRETMCNA-N |
| Mol Weight | 906.2 g/mol |
| Molecular Formula | C51H88NO10P |
| Exact Mass | 905.614585 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GWLEqJeMC8b |
|---|---|
| Name | LNAPS 22:6/N-23:0 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 905.614585026 u |
| Formula | C51H88NO10P |
| InChI | InChI=1S/C51H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(54)52-48(51(56)57)46-62-63(58,59)61-45-47(53)44-60-50(55)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,53H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | WVSANYGEQBZPKL-QMJRETMCNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=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 |