| SpectraBase Spectrum ID |
AtAtFqbBPEw |
| Name |
PS 18:1_18:1;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
835.521078561 u |
| Formula |
C42H78NO13P |
| InChI |
InChI=1S/C42H78NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-40(47)53-32-36(33-54-57(51,52)55-34-37(43)42(49)50)56-41(48)29-25-21-18-19-23-26-35(44)30-31-39(46)38(45)27-22-6-4-2/h12-13,30-31,35-39,44-46H,3-11,14-29,32-34,43H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,31-30+ |
| InChIKey |
PMULJAWIDGJSHG-JOWYLZJINA-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)CCCCCCCC(O)\C=C\C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
