| SpectraBase Spectrum ID |
9U0M6eLCkln |
| Name |
PS 16:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
773.484299129 u |
| Formula |
C40H72NO11P |
| InChI |
InChI=1S/C40H72NO11P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-38(43)49-32-36(33-50-53(47,48)51-34-37(41)40(45)46)52-39(44)31-27-23-20-17-14-15-18-21-25-29-35(42)28-24-6-4-2/h6,18,21,24-25,29,35-37,42H,3-5,7-17,19-20,22-23,26-28,30-34,41H2,1-2H3,(H,45,46)(H,47,48)/b21-18+,24-6+,29-25+ |
| InChIKey |
SPXMTWHFVPPWJR-XBRVMRCINA-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)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
