| SpectraBase Compound ID | 9xyq2lp01MX |
|---|---|
| InChI | InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20- |
| InChIKey | ATCAZCJQBAHCLE-MRCUWXFGNA-N |
| Mol Weight | 760.1 g/mol |
| Molecular Formula | C42H82NO8P |
| Exact Mass | 759.577806 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IbNjdr0GDl2 |
|---|---|
| Name | PC 13:0_21:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylcholine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 759.577805594 u |
| Formula | C42H82NO8P |
| InChI | InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20- |
| InChIKey | ATCAZCJQBAHCLE-MRCUWXFGNA-N |
| Ion Polarity | P |
| 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+H]+ |
| SMILES | CCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |