Spectrum FiehnHILIC000720 for Pyridoxine

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
LXNHXLLTXMVWPM-UHFFFAOYSA-N
C8H11NO3
169.07389321199997
OC=1C(=NC=C(C1CO)CO)C
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
3.7783
620
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)
1.4573005463533417
0.47145924662730937
170.081
[M+H]+
5.0752994160694875 ppm
-8.632119999845145E-4 Da