Spectrum PR100642 for Kaempferide

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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
Flavonoid
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
C16H12O6
300.06338810399996
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3

Mass Spectral Metadata

NameValue
PR100642
2016.01.19 (Created 2010.06.21, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
300.06339
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
negative
1.8012230124003699
0.7511683403497111
299.05559
[M-H]-
1.7458426373827642 ppm
-5.221039999696586E-4 Da