Spectrum CCMSLIB00005721666 for NCGC00386069-01!ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate [IIN-based on: CCMSLIB00000848590]

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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/C12H14O5/c1-3-17-11(16)5-8-4-9(14)6-10(15)12(8)7(2)13/h4,6,14-15H,3,5H2,1-2H3
C12H14O5
238.084123548
O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C
TURXCFUGBPBPRS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
238.085
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
0.6018382550258919
0.33589232559500987
499.16
[2M+Na]+
3.9724817693478722 ppm
0.001982903999987684 Da