| SpectraBase Spectrum ID |
1T5y53QRxVI |
| Name |
PC 18:0_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
821.557070149 u |
| Formula |
C46H80NO9P |
| InChI |
InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-35-44-43(56-44)34-31-29-27-25-23-19-17-15-13-11-9-7-2/h9,11,15,17,23,25,27,29,31,34,42-44H,6-8,10,12-14,16,18-22,24,26,28,30,32-33,35-41H2,1-5H3/b11-9-,17-15-,25-23-,29-27+,34-31+ |
| InChIKey |
QPFVDVPFNFNLBG-LFPZVBBZNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
