Spectrum CCMSLIB00005464227 for CAFFEATE

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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
331-39-5
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1
QAIPRVGONGVQAS-RQOWECAXSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
180.042
1
MSV000084479/peak/mzXML/GNPS00005_G3_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.9012899164176622
0.47026114448357936
163.038
[M-H2O+H]+
19.083060390900986 ppm
0.0031112640000117153 Da