| SpectraBase Compound ID | AeLyZqZnD1T |
|---|---|
| InChI | InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,44-45,50H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | AIBIXCGVBQYWIA-ZVJYVBFZNA-N |
| Mol Weight | 864.2 g/mol |
| Molecular Formula | C48H82NO10P |
| Exact Mass | 863.567635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8J00LopLByW |
|---|---|
| Name | LNAPS 22:6/N-20:0 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 863.567634832 u |
| Formula | C48H82NO10P |
| InChI | InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(52)57-41-44(50)42-58-60(55,56)59-43-45(48(53)54)49-46(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,44-45,50H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34- |
| InChIKey | AIBIXCGVBQYWIA-ZVJYVBFZNA-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 | CCCCCCCCCCCCCCCCCCCC(=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 |