| SpectraBase Spectrum ID |
53im8BzJuwk |
| Name |
PS 18:1_20:3;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
843.526163942 u |
| Formula |
C44H78NO12P |
| InChI |
InChI=1S/C44H78NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(48)54-35-38(36-55-58(52,53)56-37-39(45)44(50)51)57-43(49)34-30-26-22-19-20-24-28-32-41(47)40(46)31-27-23-10-8-6-4-2/h14-15,19,22-24,27-28,38-41,46-47H,3-13,16-18,20-21,25-26,29-37,45H2,1-2H3,(H,50,51)(H,52,53)/b15-14-,22-19-,27-23+,28-24- |
| InChIKey |
LXWRLHUAQGRXNU-MJLGALKXNA-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/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCC\C=C/C\C=C/CC(O)C(O)C\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
