Spectrum PM013909 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
PM013909
Zhang Y, Shi P, Qu H, & Cheng Y
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ Deca Xpplus
40%
ESI
negative
Erigeron breviscapus
[M-H]-
MS2
0.6615632381579821
0.954434002924965
179
[M-H]-
195.43427932970764 ppm
-0.03498273600001767 Da