| SpectraBase Spectrum ID |
8HA70tNf5vU |
| Name |
PS 16:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.484693051 u |
| Formula |
C44H74NO14P |
| InChI |
InChI=1S/C44H74NO14P/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-28-42(50)56-33-40(34-57-60(54,55)58-35-41(45)44(52)53)59-43(51)32-31-39(49)30-29-38(48)27-22-18-17-21-26-37(47)25-20-16-15-19-24-36(2)46/h16-22,24,26-27,29-30,36-41,46-49H,3-15,23,25,28,31-35,45H2,1-2H3,(H,52,53)(H,54,55)/b18-17+,20-16+,24-19-,26-21-,27-22+,30-29+ |
| InChIKey |
BIAIUYQHUJWHFK-BREAOWQZNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
