Spectrum VF-NPL-QEHF026288 for Aconitic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/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-
C6H6O6
174.016437912
O=C(O)C=C(C(=O)O)CC(=O)O
GTZCVFVGUGFEME-IWQZZHSRSA-N

Mass Spectral Metadata

NameValue
MS2
45HCD
NP_UC_2320_p4_H11_9.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
direct injection
0.9073482540200567
0.18855226379826354
173.0091552734375
[M-H]-
0.03837116299233932 ppm
-6.638562496164013E-6 Da