| SpectraBase Compound ID | GHgvGsPX8iB |
|---|---|
| InChI | InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,29,31,35,37,44-45,50H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,30,32-34,36,38-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,37-35- |
| InChIKey | TUMVOOHAENLRAG-YAJYGSEINA-N |
| Mol Weight | 862.1 g/mol |
| Molecular Formula | C48H80NO10P |
| Exact Mass | 861.551985 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GX9WxsjLfSU |
|---|---|
| Name | LNAPS 18:0/N-24:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 861.551984768 u |
| Formula | C48H80NO10P |
| InChI | InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,29,31,35,37,44-45,50H,3-4,6,8-10,12,14-16,18,20,23,25,27-28,30,32-34,36,38-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,22-21-,26-24-,31-29-,37-35- |
| InChIKey | TUMVOOHAENLRAG-YAJYGSEINA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(NC(=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 |