Spectrum MoNA002627 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
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-RQOWECAXSA-N
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1

Mass Spectral Metadata

NameValue
Q Exactive Orbitrap Thermo Scientific
LC-ESI-HRMS
HCD (NCE 20-40-60%)
2.52 min
120-1700
Kinetex F5 100A column (50 x 2.1 mm, 2.6µm) (guard column: AJ0-9322)
West Coast Metabolomics Center, UC Davis
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
negative
0.9092602530073226
0.33576196358444255
179.0341
[M-H]-
4.930546750716945 ppm
-8.827360000225326E-4 Da