| SpectraBase Spectrum ID |
8JIJGTH53pX |
| Name |
PC 16:0_20:5;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
843.526163942 u |
| Formula |
C44H78NO12P |
| InChI |
InChI=1S/C44H78NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(46)51-35-38(36-53-58(49,50)52-33-32-45(3,4)5)54-44(47)29-25-21-20-23-27-39-40(42-34-41(39)56-57-42)31-30-37(55-48)26-22-9-7-2/h9,20,22-23,30-31,37-42H,6-8,10-19,21,24-29,32-36H2,1-5H3,(H-,48,49,50)/b22-9-,23-20-,31-30+ |
| InChIKey |
CFWPBJBBOMABKR-VFQRZMKENA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1C2CC(OO2)C1\C=C\C(C\C=C/CC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
