Spectrum CCMSLIB00000081719 for Quinic acid

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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
36413-60-2
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7?/m0/s1
C7H12O6
192.06338810399998
O=C(O)C1(O)CC(O)C(O)C(O)C1
AAWZDTNXLSGCEK-TUNDHVGDSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
192.063
1
gnps_Quinic_acid_neg.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
negative
1.0089475962117023
0.7278018467857316
191.051
[M-H]-
26.757797656152036 ppm
-0.005112104000005502 Da