Spectrum PM018536 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
QqQ
PM018536
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
Micromass Quattromicro
40eV
ESI
negative
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M-H]-
MS2
1.6523236688446326
0.9221793980843335
178.9
[M-H]-
754.5150139743544 ppm
-0.13498273600001198 Da