| SpectraBase Spectrum ID |
G31Ynp1F19j |
| Name |
PC O-13:1_10:0 |
| 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/c1-6-8-10-12-14-15-16-17-19-21-23-26-36-28-30(29-38-40(34,35)37-27-25-32(3,4)5)39-31(33)24-22-20-18-13-11-9-7-2/h10,12,30H,6-9,11,13-29H2,1-5H3/b12-10- |
| InChIKey |
RZTORBNRDYQSRM-BENRWUELNA-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 |
CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
