| SpectraBase Spectrum ID |
BINtBAgB2cm |
| Name |
PS O-26:0_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.682270664 u |
| Formula |
C49H96NO9P |
| InChI |
InChI=1S/C49H96NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56-43-46(44-57-60(54,55)58-45-47(50)49(52)53)59-48(51)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h16,18,46-47H,3-15,17,19-45,50H2,1-2H3,(H,52,53)(H,54,55)/b18-16- |
| InChIKey |
GHROKFUSEBLWSS-VLGSPTGONA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
