Spectrum MetaboBASE0404 for Umbelliferone

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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/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
ORHBXUUXSCNDEV-UHFFFAOYSA-N
C9H6O3
162.03169405199998
O=C1OC=2C=C(O)C=CC2C=C1

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
10
0.01
2014-01-10 00:24:33+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
235.8
C:\Data\Confirmed Standards\14Jan9 Confirmed stds MSMS\ZLei_Std_Mix_30_Oct_13_2485.d
0.2250979780847639
0.32474773669702145
161.0248
[M-H]-
2.37198245246564 ppm
3.819480000117892E-4 Da