| SpectraBase Spectrum ID |
J54PtXX36qa |
| Name |
PS 22:0_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
885.645885154 u |
| Formula |
C49H92NO10P |
| InChI |
InChI=1S/C49H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,45-46H,3-13,15,17-19,21,23-44,50H2,1-2H3,(H,53,54)(H,55,56)/b16-14-,22-20- |
| InChIKey |
ULLFZHDQZFRQIK-DYMXKLMANA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
