| SpectraBase Spectrum ID |
IUeu6f8YLsw |
| 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 |
729.924989208 u |
| Formula |
C14HClF26O2 |
| InChI |
InChI=1S/C14HClF26O2/c15-14(40,41)13(38,39)12(36,37)11(34,35)10(32,33)9(30,31)8(28,29)7(26,27)6(24,25)5(22,23)4(20,21)3(18,19)2(16,17)1(42)43/h(H,42,43) |
| InChIKey |
CHLPJPFPFIAASS-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 |
728.918 |
| SMILES |
O=C([OH])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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 |
