Spectrum KO003837 for 4-Pyridoxate

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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/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
HXACOUQIXZGNBF-UHFFFAOYSA-N
C8H9NO4
183.05315776799998
O=C(O)C1=C(O)C(=NC=C1CO)C

Mass Spectral Metadata

NameValue
KO003837
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 P079
183.05316
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
2.857612922822574
0.7342612720864495
184
[M+H]+
332.21613043465936 ppm
-0.06112776799997732 Da