| SpectraBase Compound ID | JKNkZlbHzto |
|---|---|
| InChI | InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,46-47H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36- |
| InChIKey | AAEHIVYIVPNEDF-AZELPPKVNA-N |
| Mol Weight | 888.2 g/mol |
| Molecular Formula | C50H82NO10P |
| Exact Mass | 887.567635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5mIlFTVWnZE |
|---|---|
| Name | PS 22:2_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 887.567634832 u |
| Formula | C50H82NO10P |
| InChI | InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,46-47H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36- |
| InChIKey | AAEHIVYIVPNEDF-AZELPPKVNA-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/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |