Spectrum CCMSLIB00000479730 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
66-72-8
1050
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
RADKZDMFGJYCBB-UHFFFAOYSA-N
C8H9NO3
167.058243148
O=CC1=C(O)C(=NC=C1CO)C

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
Orbitrap
167.058
1
Pyridoxal2.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.7213848269762744
0.2601845781128035
168.065
[M+H]+
7.218326242852759 ppm
-0.0012131480000050487 Da