| SpectraBase Spectrum ID |
El4bHcBlX5n |
| Name |
PC 18:1_20:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
825.588370278 u |
| Formula |
C46H84NO9P |
| InChI |
InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h17-18,23-24,26,28,32,36,43-44,48H,6-16,19-22,25,27,29-31,33-35,37-42H2,1-5H3/b18-17-,26-23-,28-24-,36-32- |
| InChIKey |
RBABHNBXJCSKKZ-WRQHHRNLNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C\C(O)CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
