| SpectraBase Compound ID | Ly4GKGnWuId |
|---|---|
| InChI | InChI=1S/C51H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31,35,37,47-48,53H,3-4,6,8-10,12,15,18,21,24,27,30,32-34,36,38-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-,31-29-,37-35- |
| InChIKey | BDTYRFMZNQNHSI-AXYTYZBENA-N |
| Mol Weight | 900.2 g/mol |
| Molecular Formula | C51H82NO10P |
| Exact Mass | 899.567635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JcVLdwbGeMe |
|---|---|
| Name | LNAPS 26:7/N-19:2 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 899.567634832 u |
| Formula | C51H82NO10P |
| InChI | InChI=1S/C51H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(55)60-44-47(53)45-61-63(58,59)62-46-48(51(56)57)52-49(54)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31,35,37,47-48,53H,3-4,6,8-10,12,15,18,21,24,27,30,32-34,36,38-46H2,1-2H3,(H,52,54)(H,56,57)(H,58,59)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-,31-29-,37-35- |
| InChIKey | BDTYRFMZNQNHSI-AXYTYZBENA-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 | CCCCCC\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 |