| SpectraBase Spectrum ID |
7t1w7p0YDFe |
| Name |
PC O-9:0_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
591.426390331 u |
| Formula |
C31H62NO7P |
| InChI |
InChI=1S/C31H62NO7P/c1-6-8-10-12-14-15-16-17-18-20-22-24-31(33)39-30(28-36-26-23-21-19-13-11-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h12,14,30H,6-11,13,15-29H2,1-5H3/b14-12- |
| InChIKey |
IHINZEGWRTUZQL-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+HCOO]- |
| SMILES |
CCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
