| SpectraBase Spectrum ID |
LUPBzXCUHW4 |
| Name |
PS 18:1_18:2;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylserine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
817.510513877 u |
| Formula |
C42H76NO12P |
| InChI |
InChI=1S/C42H76NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-28-32-40(44)51-34-38(35-52-56(49,50)53-36-39(43)42(46)47)54-41(45)33-29-25-22-19-16-17-20-23-27-31-37(55-48)30-26-6-4-2/h12-13,20,23,27,31,37-39,48H,3-11,14-19,21-22,24-26,28-30,32-36,43H2,1-2H3,(H,46,47)(H,49,50)/b13-12-,23-20-,31-27+ |
| InChIKey |
DQIFJGTXDPMATK-DYMQBEGYNA-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)CCCCCCC\C=C/C=C/C(CCCCC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
