| SpectraBase Compound ID | BcnDAfOVpjQ |
|---|---|
| InChI | InChI=1S/C35H70NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-40-32-34(43-35(37)28-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h15-16,34H,6-14,17-33H2,1-5H3/b16-15- |
| InChIKey | NUTITNXEBAKXSF-NXVVXOECNA-N |
| Mol Weight | 647.9 g/mol |
| Molecular Formula | C35H70NO7P |
| Exact Mass | 647.488991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5JJqAkyFwr6 |
|---|---|
| Name | PC O-22:1_5:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 647.488990589 u |
| Formula | C35H70NO7P |
| InChI | InChI=1S/C35H70NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-40-32-34(43-35(37)28-9-7-2)33-42-44(38,39)41-31-29-36(3,4)5/h15-16,34H,6-14,17-33H2,1-5H3/b16-15- |
| InChIKey | NUTITNXEBAKXSF-NXVVXOECNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |