| SpectraBase Compound ID | ou4Es4yofz |
|---|---|
| InChI | InChI=1S/C49H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(53)58-42-45(51)43-59-61(56,57)60-44-46(49(54)55)50-47(52)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27,29,33,35,45-46,51H,3-4,6,8-9,14-15,20,23,26,28,30-32,34,36-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,29-27-,35-33- |
| InChIKey | IBWHYRHOQXHRSW-QMFNUAQPNA-N |
| Mol Weight | 872.1 g/mol |
| Molecular Formula | C49H78NO10P |
| Exact Mass | 871.536335 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E8V2sEk7Bby |
|---|---|
| Name | LNAPS 26:7/N-17:2 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 871.536334704 u |
| Formula | C49H78NO10P |
| InChI | InChI=1S/C49H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(53)58-42-45(51)43-59-61(56,57)60-44-46(49(54)55)50-47(52)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,24-25,27,29,33,35,45-46,51H,3-4,6,8-9,14-15,20,23,26,28,30-32,34,36-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,25-24-,29-27-,35-33- |
| InChIKey | IBWHYRHOQXHRSW-QMFNUAQPNA-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 | CCCC\C=C/C\C=C/CCCCCCCC(=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 |