| SpectraBase Compound ID | 7dYRM8mT7nk |
|---|---|
| InChI | InChI=1S/C57H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-56(61)66-50-53(59)51-67-69(64,65)68-52-54(57(62)63)58-55(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,32,34,38,40,44,46,53-54,59H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-31,33,35-37,39,41-43,45,47-52H2,1-2H3,(H,58,60)(H,62,63)(H,64,65)/b8-6-,14-12-,20-18-,28-24-,34-32-,40-38-,46-44- |
| InChIKey | SCHFJQHDODCVNE-VGLOUTLSNA-N |
| Mol Weight | 988.4 g/mol |
| Molecular Formula | C57H98NO10P |
| Exact Mass | 987.692835 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JWW47OGiS5H |
|---|---|
| Name | LNAPS 27:0/N-24:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 987.692835348 u |
| Formula | C57H98NO10P |
| InChI | InChI=1S/C57H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-56(61)66-50-53(59)51-67-69(64,65)68-52-54(57(62)63)58-55(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,32,34,38,40,44,46,53-54,59H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-31,33,35-37,39,41-43,45,47-52H2,1-2H3,(H,58,60)(H,62,63)(H,64,65)/b8-6-,14-12-,20-18-,28-24-,34-32-,40-38-,46-44- |
| InChIKey | SCHFJQHDODCVNE-VGLOUTLSNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |