Spectrum MoNA016788 for PYRIDOXAL

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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
RADKZDMFGJYCBB-UHFFFAOYSA-N
C8H9NO3
167.05824314799997
O=CC1=C(O)C(=NC=C1CO)C
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

Mass Spectral Metadata

NameValue
C8H9NO3
-1
0.63915
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
2.381055037878249
0.7948156979506987
168.0693
[M+H]+
18.36654284883682 ppm
0.0030868520000240096 Da