Spectrum PM018522 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
180.04
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+
QAIPRVGONGVQAS-DUXPYHPUSA-N
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1

Mass Spectral Metadata

NameValue
PM018522
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
in source CID
Micromass Quattromicro
15V
ESI
positive
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M+H]+
MS2
0.583331426801516
0.8415693566412304
180.8
[M+H]+
1384.0084955752036 ppm
-0.25022873599999684 Da