Spectrum MoNA038417 for ACONITIC 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
GTZCVFVGUGFEME-HNQUOIGGSA-N
C6H6O6
174.016437912
O=C(O)C=C(C(=O)O)CC(=O)O
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C6H6O6
negative
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.6784530584229136
0.4894004314313438
173.0091619
[M-H]-
6.936041218999592E-5 ppm
-1.1999986782029737E-8 Da