| SpectraBase Spectrum ID |
ChVYJVfYZ1f |
| Name |
PC 18:0_20:3;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
843.598934961 u |
| Formula |
C46H86NO10P |
| InChI |
InChI=1S/C46H86NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(50)54-40-42(41-56-58(52,53)55-39-38-47(3,4)5)57-46(51)37-33-29-25-22-23-27-31-35-44(49)43(48)34-30-26-13-11-9-7-2/h22,25-27,30-31,42-44,48-49H,6-21,23-24,28-29,32-41H2,1-5H3/b25-22-,30-26+,31-27- |
| InChIKey |
VCKSSRJYHMYKRX-DCXHSTQANA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC(O)C(O)C\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
