Spectrum MetaboBASE0006 for 1,8,9-Anthracenetriol

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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/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
YUTJCNNFTOIOGT-UHFFFAOYSA-N
C14H10O3
226.06299417999998
OC1=CC=CC=2C=C3C=CC=C(O)C3=C(O)C12

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
2014-07-26 01:11:21+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
819
C:\Data\Confirmed standards 24_July_2014\MSMS\1,8,9-Anthracenetriol vial 28_1-A,4_01_484.d
1.21960781894221
0.5550674389510005
449.1017