| SpectraBase Spectrum ID |
DGaVP5QDvE |
| Name |
PC 16:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
847.557464070 u |
| Formula |
C44H82NO12P |
| InChI |
InChI=1S/C44H82NO12P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-42(48)53-35-38(36-55-58(51,52)54-33-32-45(3,4)5)56-43(49)29-25-21-20-23-27-39-40(47)34-44(50)57-41(39)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-41,44,46-47,50H,6-19,21-22,24-29,32-36H2,1-5H3/b23-20-,31-30+ |
| InChIKey |
ZCBZROAATVFHPH-OHXZNRDZNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
