Spectrum PS010401 for trans-Cinnamaldehyde

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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
132.057
C9H8O
132.057514876
O=CC=CC=1C=CC=CC1
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

Mass Spectral Metadata

NameValue
PS010401
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
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
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M+H]+
MS2
positive
0.6539002814143253
0.9433786932323448
133.07
[M+H]+
33.93044262413673 ppm
0.004515123999993875 Da