Spectrum CCMSLIB00000078847 for Caffeic acid

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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-DUXPYHPUSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
180.042
1
f.rsilva/caffeic_acid_pos_MSMS_181.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
0.6909388262247944
0.3550723174758231
181.044
[M+H]+
34.40454254212827 ppm
-0.00622873599999707 Da