Spectrum PM018546 for 3-Caffeoylquinic acids

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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
354.1
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1
CWVRJTMFETXNAD-XYXZIBEBSA-N
C16H18O9
354.095082156
O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

Mass Spectral Metadata

NameValue
PM018546
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
QqQ
Micromass Quattromicro
30eV
ESI
positive
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M+H]+
MS2
1.1545387132730456
0.8328236380766739
354.8
[M+H]+
854.1492559187666 ppm
-0.30305215599997837 Da