| SpectraBase Spectrum ID |
1WNtyZEEBd |
| Name |
PC O-9:0_22:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
693.473340525 u |
| Formula |
C39H68NO7P |
| InChI |
InChI=1S/C39H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-39(41)47-38(36-44-34-31-29-27-13-11-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h8,10,14-15,17-18,20-21,23-24,26,28,38H,6-7,9,11-13,16,19,22,25,27,29-37H2,1-5H3/b10-8-,15-14-,18-17-,21-20-,24-23-,28-26- |
| InChIKey |
ZFRQKPPVWGSTIJ-YTFNXUQINA-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 |
CCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
