| SpectraBase Compound ID | 3vUiHZy3bba |
|---|---|
| InChI | InChI=1S/C52H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,30,32,36,38,48-49,54H,3-4,6,8-10,12,14-16,21,24,27-29,31,33-35,37,39-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,20-18-,23-22-,26-25-,32-30-,38-36- |
| InChIKey | BPEPSKRZECHUHH-MGUOHTCVNA-N |
| Mol Weight | 916.2 g/mol |
| Molecular Formula | C52H86NO10P |
| Exact Mass | 915.598935 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 35pchFNZ6t2 |
|---|---|
| Name | LNAPS 26:7/N-20:1 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 915.598934961 u |
| Formula | C52H86NO10P |
| InChI | InChI=1S/C52H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,25-26,30,32,36,38,48-49,54H,3-4,6,8-10,12,14-16,21,24,27-29,31,33-35,37,39-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,20-18-,23-22-,26-25-,32-30-,38-36- |
| InChIKey | BPEPSKRZECHUHH-MGUOHTCVNA-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 | CCCCCCCC\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 |