| SpectraBase Spectrum ID |
G2tsMH9RfRj |
| Name |
PC O-14:1_13:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
647.488990589 u |
| Formula |
C35H70NO7P |
| InChI |
InChI=1S/C35H70NO7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36(3,4)5)43-35(37)28-26-24-22-20-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/b14-12- |
| InChIKey |
LIQCQIHJPYEYST-OWBHPGMINA-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 |
CCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
