Spectrum AU595953 for Perfluorooctane sulfonic acid (PFOS)

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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/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
YFSUTJLHUFNCNZ-UHFFFAOYSA-N
C8HF17O3S
499.937494632
O=S(=O)(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)F

Mass Spectral Metadata

NameValue
AU595953
2020.04.11
Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
CC BY
Copyright (C) 2020 Department of Chemistry, University of Athens
499.9375
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
40 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
10.415 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
0.0
NaN
498.9302
[M-H]-
0.03734390096735891 ppm
-1.8631999978424574E-5 Da