| SpectraBase Spectrum ID |
8FxmtCvb3R7 |
| Name |
PC 16:0_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
869.541814006 u |
| Formula |
C46H80NO12P |
| InChI |
InChI=1S/C46H80NO12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-26-31-45(52)56-38-44(39-58-60(54,55)57-37-36-47(3,4)5)59-46(53)35-34-43(51)33-32-42(50)30-25-21-20-24-29-41(49)28-23-19-18-22-27-40(2)48/h19-25,27,29-30,32-33,40-44,48-51H,6-18,26,28,31,34-39H2,1-5H3/b21-20+,23-19+,27-22-,29-24-,30-25+,33-32+ |
| InChIKey |
YUASHYTVMYBEDS-GBDGBMKLNA-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(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
