Spectrum PM000409 for Ferulic 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
194.06
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
KSEBMYQBYZTDHS-HWKANZROSA-N
C10H10O4
194.0579088
O=C(O)C=CC1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
PM000409
Sanchez-Rabaneda F, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/NH3CN/HCOOH
QqQ
API 3000
-20
ESI
negative
Theobroma cacao
[M-H]-
MS2
1.2114445610528497
0.8738725302714266
193
[M-H]-
262.34611398972373 ppm
-0.05063280000001669 Da