| SpectraBase Compound ID | uSuY87VWiG |
|---|---|
| InChI | InChI=1S/C34H68NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-39-31-33(42-34(36)27-9-7-2)32-41-43(37,38)40-30-28-35(3,4)5/h16-17,33H,6-15,18-32H2,1-5H3/b17-16- |
| InChIKey | LIYBPTWHJBNPMT-MSUUIHNZNA-N |
| Mol Weight | 633.9 g/mol |
| Molecular Formula | C34H68NO7P |
| Exact Mass | 633.473341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DaY7uuoA4uf |
|---|---|
| Name | PC O-21:1_5:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 633.473340525 u |
| Formula | C34H68NO7P |
| InChI | InChI=1S/C34H68NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-39-31-33(42-34(36)27-9-7-2)32-41-43(37,38)40-30-28-35(3,4)5/h16-17,33H,6-15,18-32H2,1-5H3/b17-16- |
| InChIKey | LIYBPTWHJBNPMT-MSUUIHNZNA-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 | CCCCCCCCC\C=C/CCCCCCCCCCOCC(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 |