Spectrum PS096402 for (S)-(+)-2-Phenylpropionic 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
150.068
C9H10O2
150.06807956
O=C(O)C(C=1C=CC=CC1)C
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
YPGCWEMNNLXISK-ZETCQYMHSA-N

Mass Spectral Metadata

NameValue
PS096402
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
20
Q
CENTROID
[M+H]+
MS2
positive
1.0626555102997743
0.6602649919515212
151.18
[M+H]+
687.5938616219441 ppm
0.10395044000000553 Da