Spectrum CCMSLIB00005721438 for NCGC00247490-02!(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid [IIN-based on: CCMSLIB00000846001]

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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
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
LC-ESI
Commercial
qTof
194.059
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.4713096614350785
0.9634925751052134
217.048
[M+Na]+
1.4798569901676535 ppm
3.2120000000190885E-4 Da