| SpectraBase Compound ID | DNUPjNcfHap |
|---|---|
| InChI | InChI=1S/C54H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-61-48-51(49-62-65(59,60)63-50-52(55)54(57)58)64-53(56)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,28,30,34,36,40,42,51-52H,3-5,7,9-11,13,15-17,19,22,24-27,29,31-33,35,37-39,41,43-50,55H2,1-2H3,(H,57,58)(H,59,60)/b8-6-,14-12-,20-18-,23-21-,30-28-,36-34-,42-40- |
| InChIKey | ZXGZTHHJUONJMG-QTJYWCLVNA-N |
| Mol Weight | 932.3 g/mol |
| Molecular Formula | C54H94NO9P |
| Exact Mass | 931.666621 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GjjC7lK11KN |
|---|---|
| Name | PS O-26:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 931.666620600 u |
| Formula | C54H94NO9P |
| InChI | InChI=1S/C54H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-47-61-48-51(49-62-65(59,60)63-50-52(55)54(57)58)64-53(56)46-44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,28,30,34,36,40,42,51-52H,3-5,7,9-11,13,15-17,19,22,24-27,29,31-33,35,37-39,41,43-50,55H2,1-2H3,(H,57,58)(H,59,60)/b8-6-,14-12-,20-18-,23-21-,30-28-,36-34-,42-40- |
| InChIKey | ZXGZTHHJUONJMG-QTJYWCLVNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(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 |