Spectrum PM018131 for Scopolin

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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
354.0950822
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
SGTCGCCQZOUMJJ-YMILTQATSA-N
C16H18O9
354.095082156
O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1

Mass Spectral Metadata

NameValue
PM018131
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
Q-TOF
QTOF Premier
15->55V
ESI
positive
Arabidopsis thaliana
[M+H]+
MS2
1.3937734279820295
0.6343336235896992
355.105
[M+H]+
5.4852621056545345 ppm
0.0019478440000284536 Da