Spectrum KO003684 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
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
167.05824314799997
O=CC1=C(O)C(=NC=C1CO)C

Mass Spectral Metadata

NameValue
KO003684
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID P014
167.05824
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
2.3758003253626874
0.6737258736814181
168
[M+H]+
394.12588095222833 ppm
-0.06621314799997435 Da