| SpectraBase Spectrum ID |
KEmY15QFbyl |
| 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 |
579.934570230 u |
| Formula |
C11HClF20O2 |
| InChI |
InChI=1S/C11HClF20O2/c12-11(31,32)10(29,30)9(27,28)8(25,26)7(23,24)6(21,22)5(19,20)4(17,18)3(15,16)2(13,14)1(33)34/h(H,33,34) |
| InChIKey |
ACWJDDIKDCUGLO-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 |
578.927 |
| 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)[Cl] |
| Sample Comments |
Built using spectra from literature, one standard for a given lipid class was obtained |
| Synonyms |
Perfluorocarboxylic acid-Cl-substituted |
