| SpectraBase Spectrum ID |
Gh6o1qcBWii |
| Name |
PS O-14:0_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
685.431869634 u |
| Formula |
C36H64NO9P |
| InChI |
InChI=1S/C36H64NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(38)46-33(31-44-47(41,42)45-32-34(37)36(39)40)30-43-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,33-34H,3-4,6,8-10,12,14-16,19-21,23,25-32,37H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,13-11-,18-17-,24-22- |
| InChIKey |
RLWBDHRYQVRATK-NMZZQFTHNA-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 |
CCCCCCCCCCCCCCOCC(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 |
