Spectrum PS114309 for p-Coumaric 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
164.047
C9H8O3
164.04734411599998
O=C(O)C=CC1=CC=C(O)C=C1
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
NGSWKAQJJWESNS-ZZXKWVIFSA-N

Mass Spectral Metadata

NameValue
PS114309
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Flow-injection QqQ/MS
ESI
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Q
Q
LOW-ENERGY CID
30
Q
CENTROID
[M-H]-
MS2
negative
0.6304228404321611
0.9095079055546131
163.13
[M-H]-
551.289670814744 ppm
0.08993188400000918 Da