Spectrum FiehnHILIC001956 for Gentisinic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • 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
WXTMDXOMEHJXQO-UHFFFAOYSA-N
C7H6O4
154.026608672
O=C(O)C1=CC(O)=CC=C1O
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

Mass Spectral Metadata

NameValue
M + 0
15 eV
3.18395
positive
247
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)
1.1960521547129512
0.862769256124467
155.0338
[M+H]+
5.022595072787965 ppm
-7.786719999955949E-4 Da