Spectrum VF-NPL-QEHF004388 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
45HCD
MX_C2_202_p05_B02_NEG_QEHF_850.raw
9
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.4104164447099847
0.2902203474858698
193.0506286621094
[M-H]-
0.0214342250110327 ppm
-4.137890613264972E-6 Da