| SpectraBase Spectrum ID |
KhFWNn8cQou |
| Name |
PC 18:1_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
837.551984768 u |
| Formula |
C46H80NO10P |
| InChI |
InChI=1S/C46H80NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-30-36-45(50)54-40-44(41-56-58(52,53)55-39-38-47(3,4)5)57-46(51)37-31-35-43(49)34-29-26-25-28-33-42(48)32-27-23-13-11-9-7-2/h9,11,17-18,23,25-29,33-34,42-44,48-49H,6-8,10,12-16,19-22,24,30-32,35-41H2,1-5H3/b11-9-,18-17-,26-25-,27-23-,33-28+,34-29+ |
| InChIKey |
ITKOJDPIBUEZHD-KNDMOSIRNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
