Spectrum FiehnHILIC002952 for Pyrogallol

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  • Originally submitted to the Fiehn Lab HILIC Library

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
WQGWDDDVZFFDIG-UHFFFAOYSA-N
C6H6O3
126.03169405199999
OC1=CC=CC(O)=C1O
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

Mass Spectral Metadata

NameValue
M + 0
1.418533
15 eV
negative
121
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4905404322464129
0.5504109309494131
125.0249
[M-H]-
3.8548161207496174 ppm
4.8194800001510885E-4 Da