| SpectraBase Compound ID | AEYeDUvrC6h |
|---|---|
| InChI | InChI=1S/C53H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(57)62-46-49(55)47-63-65(60,61)64-48-50(53(58)59)54-51(56)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,49-50,55H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | OHEBQOHWJMXIST-DTHFXYLSNA-N |
| Mol Weight | 930.3 g/mol |
| Molecular Formula | C53H88NO10P |
| Exact Mass | 929.614585 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5tA3JOCC681 |
|---|---|
| Name | LNAPS 26:7/N-21:1 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 929.614585026 u |
| Formula | C53H88NO10P |
| InChI | InChI=1S/C53H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(57)62-46-49(55)47-63-65(60,61)64-48-50(53(58)59)54-51(56)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,37,39,49-50,55H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-36,38,40-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | OHEBQOHWJMXIST-DTHFXYLSNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(COP(O)(=O)OCC(O)COC(=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 |