Spectrum MoNA032482 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
O=CC1=C(O)C(=NC=C1CO)C
RADKZDMFGJYCBB-UHFFFAOYSA-N
C8H9NO3
167.05824314799997
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
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C8H9NO3
positive
20 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.6740417077948055
0.6343332101992873
168.0655192
[M+H]+
4.129032553888837 ppm
-6.939479999630294E-4 Da