| SpectraBase Spectrum ID |
Ayk23WIqEfY |
| Name |
PFCA-Cl-substituted-literature-Multiple_N |
| Classification |
Perfluoroalkyl carboxylic acid/perfluoroalkyl carboxylate (PFCA) |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
179.960119622 u |
| Formula |
C3HClF4O2 |
| InChI |
InChI=1S/C3HClF4O2/c4-3(7,8)2(5,6)1(9)10/h(H,9,10) |
| InChIKey |
XJRMCFMZGRJXEZ-UHFFFAOYSA-N |
| Ion Polarity |
N |
| Literature Reference |
Koelmel, J. P.; Stelben, P.; McDonough, C. A.; Dukes, D. A.; Aristizabal-Henao, J. J.; Nason, S. L.; Yang, L.; Sternberg, S.; Lin, E. Z.; Beckmann, M.; Williams, A. J.; Draper, J.; Finch, J.; Munk, J.; Deigl, C.; Rennie, E. E.; Bowden, J. A.; Godri, K. J. FluoroMatch 2.0—Making Automated and Comprehensive Non-Targeted PFAS Annotation a Reality. Analytical and Bioanalytical Chemistry 2021, 414 (3), 1201–1215. |
| Literature Reference DOI |
10.1007/s00216-021-03392-7 |
| Precursor Ion |
[M-H]- |
| Precursor m/z |
178.953 |
| SMILES |
O=C([OH])C(F)(F)C(F)(F)[Cl] |
| Sample Comments |
Built using spectra from literature, one standard for a given lipid class was obtained |
| Synonyms |
Perfluorocarboxylic acid-Cl-substituted |
