SpectraBase Compound ID | 8TUvXI5AzXx |
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InChI | InChI=1S/C25H50NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-20-30-22-24(33-25(27)18-7-2)23-32-34(28,29)31-21-19-26(3,4)5/h9-10,24H,6-8,11-23H2,1-5H3/b10-9- |
InChIKey | PNMAFAQYBVBMQN-KTKRTIGZNA-N |
Mol Weight | 507.6 g/mol |
Molecular Formula | C25H50NO7P |
Exact Mass | 507.33249 g/mol |
SpectraBase Spectrum ID | JiGU98ooYvW |
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Name | PC O-13:1_4:0 |
Classification | Glycerophospholipids [GP] |
Comments | Ether-linked phosphatidylcholine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 507.332489945 u |
Formula | C25H50NO7P |
InChI | InChI=1S/C25H50NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-20-30-22-24(33-25(27)18-7-2)23-32-34(28,29)31-21-19-26(3,4)5/h9-10,24H,6-8,11-23H2,1-5H3/b10-9- |
InChIKey | PNMAFAQYBVBMQN-KTKRTIGZNA-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 | CCC\C=C/CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |