| SpectraBase Spectrum ID |
6dMXg63SZX2 |
| Name |
PFCA-perfluoroalkyl-standards-Multiple_Y |
| Classification |
Perfluoroalkyl carboxylic acid/perfluoroalkyl carboxylate (PFCA) |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
963.938571301 u |
| Formula |
C19HF37O2 |
| InChI |
InChI=1S/C19HF37O2/c20-2(21,1(57)58)3(22,23)4(24,25)5(26,27)6(28,29)7(30,31)8(32,33)9(34,35)10(36,37)11(38,39)12(40,41)13(42,43)14(44,45)15(46,47)16(48,49)17(50,51)18(52,53)19(54,55)56/h(H,57,58) |
| InChIKey |
OOIOCQXPBHHQGB-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 |
962.931 |
| SMILES |
OC(=O)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| Sample Comments |
Built using spectra from authentic standards and literature, multiple standards were implemented |
| Synonyms |
Perfluorocarboxylic acid-perfluoroalkyl |
