Spectrum PM018597 for 3-Caffeoylquinic acids

Rating: (*)★(*)★(*)★(*)☆( )☆

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
H2O/CH3OH/CH3COOH
PM018597
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
QqQ
Micromass Quattromicro
60eV
ESI
negative
Green coffee beans of Coffea arabica (Arabica) and Coffea canephora (Robusta)
[M-H]-
MS2
1.6211398959473629
0.9047754030544065
352.8
[M-H]-
815.7770861677659 ppm
-0.2878061559999878 Da