Spectrum PS084310 for 4-deoxyphloridzin

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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
420.142
C21H24O9
420.142032348
O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC=3C=CC=CC3
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
NLGUKXQDDTZCDG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS084310
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
40
Q
CENTROID
[M-H]-
MS2
negative
1.0438270951961939
0.7529620868925404
419.4
[M-H]-
632.4359847400597 ppm
0.265243651999981 Da