| SpectraBase Spectrum ID |
6d0rtJHbITu |
| Name |
PS 18:0_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
823.499949194 u |
| Formula |
C44H74NO11P |
| InChI |
InChI=1S/C44H74NO11P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-42(46)52-35-38(36-53-57(50,51)54-37-39(45)44(48)49)55-43(47)34-30-32-41-40(56-41)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,24,26,28,31,38-41H,3-5,7,9-11,13,15-19,21,23,25,27,29-30,32-37,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,22-20-,26-24+,31-28+ |
| InChIKey |
MPCUPTPDVNIBAS-GTJZUOQONA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCC1OC1\C=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 |
