| SpectraBase Spectrum ID |
J6uwyvMKSOi |
| 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 |
679.928182882 u |
| Formula |
C13HClF24O2 |
| InChI |
InChI=1S/C13HClF24O2/c14-13(37,38)12(35,36)11(33,34)10(31,32)9(29,30)8(27,28)7(25,26)6(23,24)5(21,22)4(19,20)3(17,18)2(15,16)1(39)40/h(H,39,40) |
| InChIKey |
OIDYQZMTSBTBBP-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 |
678.921 |
| 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)[Cl] |
| Sample Comments |
Built using spectra from literature, one standard for a given lipid class was obtained |
| Synonyms |
Perfluorocarboxylic acid-Cl-substituted |
