Spectrum CCMSLIB00005464306 for GLUCONATE

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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
526-95-4
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
C6H12O7
196.058302724
O=C(O)C(O)C(O)C(O)C(O)CO
RGHNJXZEOKUKBD-SQOUGZDYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
196.058
1
MSV000084495/peak/mzXML/GNPS00006_B1_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.9587609088121405
0.5759033331534847
219.048
[M+Na]+
0.33200029207113274 ppm
-7.272399997759749E-5 Da