| SpectraBase Compound ID | JPBH70ZxLYv |
|---|---|
| InChI | InChI=1S/C52H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-28,30-31,33-34,36,40,42,48-49,54H,3-4,6,8-10,15-16,21-22,26,29,32,35,37-39,41,43-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,27-25-,30-28-,33-31-,36-34-,42-40- |
| InChIKey | ITMHNDATSNLRIR-KLRHMKJINA-N |
| Mol Weight | 910.2 g/mol |
| Molecular Formula | C52H80NO10P |
| Exact Mass | 909.551985 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B4Ti13RCuJg |
|---|---|
| Name | LNAPS 24:7/N-22:4 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 909.551984768 u |
| Formula | C52H80NO10P |
| InChI | InChI=1S/C52H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(56)61-45-48(54)46-62-64(59,60)63-47-49(52(57)58)53-50(55)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-28,30-31,33-34,36,40,42,48-49,54H,3-4,6,8-10,15-16,21-22,26,29,32,35,37-39,41,43-47H2,1-2H3,(H,53,55)(H,57,58)(H,59,60)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,27-25-,30-28-,33-31-,36-34-,42-40- |
| InChIKey | ITMHNDATSNLRIR-KLRHMKJINA-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 | CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)NC(COP(O)(=O)OCC(O)COC(=O)C\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 |