Spectrum VF-NPL-QEHF004393 for isoferulic 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/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
C10H10O4
194.0579088
O=C(O)C=CC1=CC=C(OC)C(O)=C1
QURCVMIEKCOAJU-HWKANZROSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_202_p05_B02_POS_QEHF_844.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.645847802877246
0.7777026896951135
233.02105712890622
[M+K]+
579.9976738540621 ppm
-0.13515167109378012 Da