Spectrum PS004805 for Glycerol

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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
Glycerol
92.047
C3H8O3
92.04734411599999
OCC(O)CO
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
PEDCQBHIVMGVHV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS004805
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
ESI
Flow-injection QqQ/MS
Q
Q
LOW-ENERGY CID
50
Q
CENTROID
[M+H]+
MS2
positive
0.0
NaN
93.05
[M+H]+
57.11032778069719 ppm
-0.005314115999993874 Da