Spectrum FiehnHILIC000940 for 3,4-Dihydroxybenzoic 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
YQUVCSBJEUQKSH-UHFFFAOYSA-N
C7H6O4
154.026608672
O=C(O)C1=CC=C(O)C(O)=C1
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

Mass Spectral Metadata

NameValue
M + 0
2.221867
negative
HCD (NCE 20-30-40%)
307
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.5940748797931885
0.27037512957069165
153.0181
[M-H]-
8.05572674091918 ppm
-0.0012326720000146452 Da