Spectrum FiehnHILIC000941 for 3,4-Dihydroxymandelic 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
RGHMISIYKIHAJW-UHFFFAOYSA-N
C8H8O5
184.03717335599998
O=C(O)C(O)C1=CC=C(O)C(O)=C1
InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)

Mass Spectral Metadata

NameValue
M + 0
7.599
negative
HCD (NCE 20-30-40%)
1340
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)
0.9610177882846975
0.38674200834332617
183.0293
[M-H]-
3.2637178855292213 ppm
-5.973559999858935E-4 Da