| SpectraBase Spectrum ID |
5llEBlzrFl5 |
| Name |
PS O-22:1_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
795.541420085 u |
| Formula |
C44H78NO9P |
| InChI |
InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,24,26,30,32,41-42H,3-5,7,9-11,13,15-16,19-23,25,27-29,31,33-40,45H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,18-17-,26-24-,32-30- |
| InChIKey |
UDNIKMHEZWRQIS-PUSWTBOBNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CC\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 |
