Spectrum FiehnHILIC000110 for 4-Pyridoxic 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
HXACOUQIXZGNBF-UHFFFAOYSA-N
C8H9NO4
183.053157768
O=C(O)C1=C(O)C(=NC=C1CO)C
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
417
2.5782
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)
1.1962253997896892
0.4062659842006086
184.0602
[M+H]+
5.040568248849189 ppm
-9.277679999968313E-4 Da