| SpectraBase Compound ID | JEbU6TMhx9D |
|---|---|
| InChI | InChI=1S/C36H72NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-13-11-9-7-2/h17-18,35H,6-16,19-34H2,1-5H3/b18-17- |
| InChIKey | ATYQVQQQJQNJEG-ZCXUNETKNA-N |
| Mol Weight | 661.9 g/mol |
| Molecular Formula | C36H72NO7P |
| Exact Mass | 661.504641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AaFK5YKErhb |
|---|---|
| Name | PC O-18:1_10:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 661.504640653 u |
| Formula | C36H72NO7P |
| InChI | InChI=1S/C36H72NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37(3,4)5)44-36(38)29-27-25-23-13-11-9-7-2/h17-18,35H,6-16,19-34H2,1-5H3/b18-17- |
| InChIKey | ATYQVQQQJQNJEG-ZCXUNETKNA-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/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |