| SpectraBase Spectrum ID |
1Ug39OZaZdT |
| Name |
PC O-18:1_22:6;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
849.588370278 u |
| Formula |
C48H84NO9P |
| InChI |
InChI=1S/C48H84NO9P/c1-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30-35-41-55-43-47(44-57-59(53,54)56-42-40-49(3,4)5)58-48(52)39-34-27-24-21-18-17-20-23-26-32-37-46(51)38-33-29-28-31-36-45(2)50/h13-14,17-18,23-24,26-27,29,31-33,36-37,45-47,50-51H,6-12,15-16,19-22,25,28,30,34-35,38-44H2,1-5H3/b14-13-,18-17+,26-23+,27-24+,33-29+,36-31-,37-32- |
| InChIKey |
QQKPTPUPEXPEKY-QXXJMEKENA-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/CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
