Spectrum MetaboBASE0212 for Isoxanthohumol

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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
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3
YKGCBLWILMDSAV-UHFFFAOYSA-N
C21H22O5
354.146723804
O=C1C=2C(OC)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
30
0.016
2013-11-16 03:09:12+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
823.8
C:\Data\Confirmed Standards\Confirmed stds MSMS 14Nov13\Isoxanthohumol MSMS v51.d
1.3274117033158561
0.5764875779638727
353.1
[M-H]-
111.71850467279131 ppm
-0.039447803999962616 Da