Spectrum AU594851 for Perfluorooctanoic acid (PFOA)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
SNGREZUHAYWORS-UHFFFAOYSA-N
C8HF15O2
413.97370257200004
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
AU594851
2020.04.11
Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
CC BY
Copyright (C) 2020 Department of Chemistry, University of Athens
413.9737
Bruker maXis Impact
MS2
ESI
CID
20 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
9.686 min
90:10 water:methanol with 5 mM ammonium acetate
methanol with 5 mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 2.8.0
negative
0.8754501342829659
0.7968690531800878
412.9664
[M-H]-
0.06434421789355348 ppm
-2.6572000024316367E-5 Da