| SpectraBase Compound ID | JuVRNRvqMwS |
|---|---|
| InChI | InChI=1S/C28H56NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-20-23-33-25-27(36-28(30)21-19-9-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h11-12,27H,6-10,13-26H2,1-5H3/b12-11- |
| InChIKey | QEDNGFNMKSIDKD-QXMHVHEDNA-N |
| Mol Weight | 549.7 g/mol |
| Molecular Formula | C28H56NO7P |
| Exact Mass | 549.37944 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HarGFZ4eqsP |
|---|---|
| Name | PC O-14:1_6:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 549.379440138 u |
| Formula | C28H56NO7P |
| InChI | InChI=1S/C28H56NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-20-23-33-25-27(36-28(30)21-19-9-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h11-12,27H,6-10,13-26H2,1-5H3/b12-11- |
| InChIKey | QEDNGFNMKSIDKD-QXMHVHEDNA-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 | CCCCCC(=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 |