| SpectraBase Spectrum ID |
DlczpnQvyMG |
| Name |
PS 16:0_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.479213748 u |
| Formula |
C42H72NO12P |
| InChI |
InChI=1S/C42H72NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-40(46)52-33-38(34-53-56(50,51)54-35-39(43)42(48)49)55-41(47)32-26-30-37(45)29-24-21-20-23-28-36(44)27-22-18-10-8-6-4-2/h6,8,18,20-24,28-29,36-39,44-45H,3-5,7,9-17,19,25-27,30-35,43H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,21-20-,22-18-,28-23+,29-24+ |
| InChIKey |
QALWUVIWILCPPL-SSKJHGEDNA-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)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 |
