| SpectraBase Spectrum ID |
1s4wCTT5R6 |
| Name |
PC O-18:0_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
785.593455659 u |
| Formula |
C44H84NO8P |
| InChI |
InChI=1S/C44H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-23-26-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-22-20-21-24-27-31-35-42(46)34-30-9-7-2/h9,24,27,30-31,35,42-43,46H,6-8,10-23,25-26,28-29,32-34,36-41H2,1-5H3/b27-24+,30-9+,35-31+ |
| InChIKey |
ZKULNRNVBZQPOV-CTNRWWLNNA-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 |
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
