Spectrum MetaboBASE0123 for Xanthohumol

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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/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
C21H22O5
354.146723804
O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)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
20
0.022
2013-09-05 23:10:31+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1230.6
C:\Data\Confirmed Standards\Reinjection 2 uL\MSMS\Xanthohumol (vial 41) MSMS.d
1.3590856996054326
0.6984318881656647
353.1389
[M-H]-
1.5512423015620498 ppm
-5.478040000070905E-4 Da