| SpectraBase Spectrum ID |
AOHoIGTtObf |
| Name |
PS 18:0_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
841.510513877 u |
| Formula |
C44H76NO12P |
| InChI |
InChI=1S/C44H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-42(48)54-35-40(36-55-58(52,53)56-37-41(45)44(50)51)57-43(49)34-28-32-39(47)31-26-23-22-25-30-38(46)29-24-20-10-8-6-4-2/h6,8,20,22-26,30-31,38-41,46-47H,3-5,7,9-19,21,27-29,32-37,45H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,23-22-,24-20-,30-25+,31-26+ |
| InChIKey |
TVTYJIOGIAMDMO-YDAWSWDDNA-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)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
