| SpectraBase Compound ID | D5TTej84c17 |
|---|---|
| InChI | InChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-6-4-2/h8-9,21H,3-7,10-20H2,1-2H3,(H2,26,27,28)/b9-8- |
| InChIKey | QKNYZUHPTPBDIO-HJWRWDBZNA-N |
| Mol Weight | 478.6 g/mol |
| Molecular Formula | C23H43O8P |
| Exact Mass | 478.269555 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AFvuEGNWej9 |
|---|---|
| Name | PA 6:0_14:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 478.269555335 u |
| Formula | C23H43O8P |
| InChI | InChI=1S/C23H43O8P/c1-3-5-7-8-9-10-11-12-13-14-16-18-23(25)31-21(20-30-32(26,27)28)19-29-22(24)17-15-6-4-2/h8-9,21H,3-7,10-20H2,1-2H3,(H2,26,27,28)/b9-8- |
| InChIKey | QKNYZUHPTPBDIO-HJWRWDBZNA-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-H]- |
| SMILES | CCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |