| SpectraBase Spectrum ID |
JmySd6cwz5D |
| Name |
PS O-20:5_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
759.447519698 u |
| Formula |
C42H66NO9P |
| InChI |
InChI=1S/C42H66NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-22,24-25,27-28,30,39-40H,3-4,9-10,15-16,19,23,26,29,31-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,24-22-,27-25-,30-28- |
| InChIKey |
KSHVSXYKUFWCKL-NXSBKYJYNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(COCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(N)C(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
